diff --git a/bench/POTENTIALS/CdTe.bop b/bench/POTENTIALS/CdTe.bop deleted file mode 100644 index c6bf28f5cd..0000000000 --- a/bench/POTENTIALS/CdTe.bop +++ /dev/null @@ -1,44 +0,0 @@ -elements: - 2 - 48 1.124118e+02 Cd - 52 1.276030e+02 Te - -global: - 1.00e-05 1.00e-05 1.00e-05 1.00e-05 1.00e-05 1.00e-03 1.00e-05 - 2 9.900000e-01 1.000000e-02 - 2.0 0.625 1 - 1.573798e+01 1.137622e+00 2.087779e+00 - 2.218068e+01 2.689731e+00 - 2.000000e+00 0.000000e+00 - -ptrs: - 0.000000e+00 1.000000e+00 4.200000e-01 - 0.000000e+00 1.000000e+00 4.606863e-01 - -pairs: - 3.127600e+00 3.127600e+00 3.730300e+00 4.333000e+00 - 3.263155e+00 1.553883e+00 2.800000e+00 - 1.863695e-01 2.383177e-01 9.759853e-02 - 0.000000e+00 5.611298e-01 0.000000e+00 - 1.000000e+00 1.000000e+00 0.000000e+00 - 4.318628e-01 1.500000e+01 1.000000e+06 - 3.127600e+00 3.127600e+00 4.013800e+00 4.900000e+00 - 2.587831e+00 1.287478e+00 2.811251e+00 - 6.314400e-01 8.252896e-01 3.174259e-02 - 0.000000e+00 1.286955e+00 0.000000e+00 - 1.000000e+00 1.000000e+00 0.000000e+00 - 5.000000e-01 0.000000e+00 1.000000e+06 - 3.162600e+00 3.162600e+00 3.804600e+00 4.446500e+00 - 2.458846e+00 1.223306e+00 2.799998e+00 - 8.769118e-01 7.826353e-01 5.312050e-01 - 0.000000e+00 1.014809e+00 0.000000e+00 - 1.000000e+00 1.000000e+00 0.000000e+00 - 3.312269e-01 -2.860190e+00 1.000000e+06 - -tris: - 3.968701e-01 8.810195e-01 -2.778897e-01 - -1.007128e-01 10.000000e-01 1.007128e-01 - 2.007322e-01 6.000000e-01 1.992678e-01 - 2.095238e-01 6.000000e-01 1.904762e-01 - 3.928496e-03 9.999272e-01 -3.855665e-03 - 1.171817e-01 8.348116e-01 4.800670e-02 diff --git a/bench/POTENTIALS/CdTe.bop.table b/bench/POTENTIALS/CdTe.bop.table new file mode 100644 index 0000000000..83f1c2b750 --- /dev/null +++ b/bench/POTENTIALS/CdTe.bop.table @@ -0,0 +1,4833 @@ +### DATE: 2012-06-25 CONTRIBUTOR: Don Ward, donward@sandia.gov CITATION: Ward, Zhou, Wong, Doty, and Zimmerman, Phys Rev B, 85, 115206 (2012) + 2 + 48 0.11241180E+03 Cd + 52 0.12760300E+03 Te + 2000 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0.99349676E+00 0.99399701E+00 0.99449726E+00 0.99499750E+00 + 0.99549775E+00 0.99599800E+00 0.99649824E+00 0.99699849E+00 0.99749873E+00 + 0.99799896E+00 0.99849919E+00 0.99899939E+00 0.99949950E+00 0.99998812E+00 + 0.10000000E+01 + 0.10000000E+01 + 0.00000000E+00 + 0.00000000E+00 + 0.00000000E+00 diff --git a/bench/POTENTIALS/README b/bench/POTENTIALS/README index 70ffc91182..d42726c184 100644 --- a/bench/POTENTIALS/README +++ b/bench/POTENTIALS/README @@ -5,7 +5,7 @@ the Benchmark page of the LAMMPS WWW site (lammps.sandia.gov/bench). Examples are shown below of how to run these scripts. Log files for running them on 1 and 4 processors of a Linux box are included in the -directory. This assumes that the executable lmp_linux has been built +directory. This assumes that the executable lmp_mpi has been built with the appropriate packages installed in order to run with a particular potential. For the ReaxFF potential invoked by the in.reax script, you should build the Fortran ReaxFF library in lib/reax, using @@ -15,18 +15,10 @@ the in.reax file. Any potential parameter file(s) used by the input scripts are also included in this directory. -Note that some of the input scripts read data files of atomic -coordinates via the "read_data" command. Those data files are NOT -included in this directory, to make the LAMMPS download tarball -smaller. They are available on the Benchmark page of the LAMMPS WWW -site (lammps.sandia.gov/bench), via the tarball link in the table -under the Potentials section. If you download and unpack the tarball -for a particular potential, the data file is included. - ------------------------------------------------------------------------ -lmp_linux < in.fene -lmp_linux < in.tersoff +lmp_mpi -in in.fene +lmp_mpi -in in.tersoff -mpirun -np 4 lmp_linux < in.fene -mpirun -np 4 lmp_linux < in.protein +mpirun -np 4 lmp_mpi -in in.fene +mpirun -np 4 lmp_mpi -in in.protein diff --git a/bench/POTENTIALS/data.airebo b/bench/POTENTIALS/data.airebo new file mode 100644 index 0000000000..90e20b2388 --- /dev/null +++ b/bench/POTENTIALS/data.airebo @@ -0,0 +1,78 @@ +LAMMPS data file from restart file: timestep = 1, procs = 1 + +60 atoms + +2 atom types + +-2.1 2.1 xlo xhi +-2.1 2.1 ylo yhi +0 25.5790000000 zlo zhi + +Masses + +1 12.01 +2 1.00794 + +Atoms + +1 1 0.0000000000 0.0000000000 0.0000000000 +2 2 0.9010066786 -0.6310205743 0.0000000000 +3 2 -0.9010066786 -0.6310205743 0.0000000000 +4 1 0.0000000000 0.8470061967 1.2789591482 +5 2 0.9010066786 1.4780267710 1.2789591482 +6 2 -0.9010066786 1.4780267710 1.2789591482 +7 1 0.0000000000 0.0000000000 2.5579182965 +8 2 0.9010066786 -0.6310205743 2.5579182965 +9 2 -0.9010066786 -0.6310205743 2.5579182965 +10 1 0.0000000000 0.8470061967 3.8368774447 +11 2 0.9010066786 1.4780267710 3.8368774447 +12 2 -0.9010066786 1.4780267710 3.8368774447 +13 1 0.0000000000 0.0000000000 5.1158365929 +14 2 0.9010066786 -0.6310205743 5.1158365929 +15 2 -0.9010066786 -0.6310205743 5.1158365929 +16 1 0.0000000000 0.8470061967 6.3947957411 +17 2 0.9010066786 1.4780267710 6.3947957411 +18 2 -0.9010066786 1.4780267710 6.3947957411 +19 1 0.0000000000 0.0000000000 7.6737548894 +20 2 0.9010066786 -0.6310205743 7.6737548894 +21 2 -0.9010066786 -0.6310205743 7.6737548894 +22 1 0.0000000000 0.8470061967 8.9527140376 +23 2 0.9010066786 1.4780267710 8.9527140376 +24 2 -0.9010066786 1.4780267710 8.9527140376 +25 1 0.0000000000 0.0000000000 10.2316731858 +26 2 0.9010066786 -0.6310205743 10.2316731858 +27 2 -0.9010066786 -0.6310205743 10.2316731858 +28 1 0.0000000000 0.8470061967 11.5106323340 +29 2 0.9010066786 1.4780267710 11.5106323340 +30 2 -0.9010066786 1.4780267710 11.5106323340 +31 1 0.0000000000 0.0000000000 12.7895914823 +32 2 0.9010066786 -0.6310205743 12.7895914823 +33 2 -0.9010066786 -0.6310205743 12.7895914823 +34 1 0.0000000000 0.8470061967 14.0685506305 +35 2 0.9010066786 1.4780267710 14.0685506305 +36 2 -0.9010066786 1.4780267710 14.0685506305 +37 1 0.0000000000 0.0000000000 15.3475097787 +38 2 0.9010066786 -0.6310205743 15.3475097787 +39 2 -0.9010066786 -0.6310205743 15.3475097787 +40 1 0.0000000000 0.8470061967 16.6264689269 +41 2 0.9010066786 1.4780267710 16.6264689269 +42 2 -0.9010066786 1.4780267710 16.6264689269 +43 1 0.0000000000 0.0000000000 17.9054280752 +44 2 0.9010066786 -0.6310205743 17.9054280752 +45 2 -0.9010066786 -0.6310205743 17.9054280752 +46 1 0.0000000000 0.8470061967 19.1843872234 +47 2 0.9010066786 1.4780267710 19.1843872234 +48 2 -0.9010066786 1.4780267710 19.1843872234 +49 1 0.0000000000 0.0000000000 20.4633463716 +50 2 0.9010066786 -0.6310205743 20.4633463716 +51 2 -0.9010066786 -0.6310205743 20.4633463716 +52 1 0.0000000000 0.8470061967 21.7423055198 +53 2 0.9010066786 1.4780267710 21.7423055198 +54 2 -0.9010066786 1.4780267710 21.7423055198 +55 1 0.0000000000 0.0000000000 23.0212646681 +56 2 0.9010066786 -0.6310205743 23.0212646681 +57 2 -0.9010066786 -0.6310205743 23.0212646681 +58 1 0.0000000000 0.8470061967 24.3002238163 +59 2 0.9010066786 1.4780267710 24.3002238163 +60 2 -0.9010066786 1.4780267710 24.3002238163 + diff --git a/bench/POTENTIALS/data.comb b/bench/POTENTIALS/data.comb new file mode 100644 index 0000000000..4f16ce4dac --- /dev/null +++ b/bench/POTENTIALS/data.comb @@ -0,0 +1,32421 @@ +Crystalline alpha-Cristobalite SiO2, 3d PBC + + 32400 atoms + 0 bonds + 0 angles + 0 dihedrals + 0 impropers + + 2 atom types + 0 bond types + 0 angle types + 0 dihedral types + 0 improper types + + 0.000000000000000E+000 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28.0946 24.876 17.9707 +11895 1 1.0 0.0 0.0 28.2028 24.959 20.5249 +11896 1 1.0 0.0 0.0 28.2015 25.0002 21.3133 +11897 1 1.0 0.0 0.0 28.2009 25.0003 23.9266 +11898 1 1.0 0.0 0.0 28.2216 25.0099 24.7782 +11899 1 1.0 0.0 0.0 28.214 25.0236 26.6203 +11900 1 1.0 0.0 0.0 28.2326 24.9652 27.6128 +11901 1 1.0 0.0 0.0 28.1568 25.0742 30.2672 +11902 1 1.0 0.0 0.0 28.2505 24.9207 31.055 +11903 1 1.0 0.0 0.0 28.2255 25.0165 33.331 +11904 1 1.0 0.0 0.0 28.1658 24.9406 34.1472 +11905 1 1.0 0.0 0.0 28.2145 25.0017 36.6164 +11906 1 1.0 0.0 0.0 28.1827 24.9698 37.4065 +11907 1 1.0 0.0 0.0 28.2294 24.9728 39.91 +11908 1 1.0 0.0 0.0 28.191 25.0016 40.7045 +11909 1 1.0 0.0 0.0 28.2286 26.6504 1.01606 +11910 1 1.0 0.0 0.0 28.1588 26.5888 1.85634 +11911 1 1.0 0.0 0.0 28.2466 26.5999 4.56682 +11912 1 1.0 0.0 0.0 28.2028 26.5682 5.4048 +11913 1 1.0 0.0 0.0 28.1605 26.6245 7.5188 +11914 1 1.0 0.0 0.0 28.2572 26.5642 8.35039 +11915 1 1.0 0.0 0.0 28.1861 26.6603 10.8886 +11916 1 1.0 0.0 0.0 28.2389 26.5501 11.6965 +11917 1 1.0 0.0 0.0 28.1558 26.577 14.2249 +11918 1 1.0 0.0 0.0 28.2154 26.6014 15.0556 +11919 1 1.0 0.0 0.0 28.132 26.5513 17.3556 +11920 1 1.0 0.0 0.0 28.2831 26.6185 18.1326 +11921 1 1.0 0.0 0.0 28.2325 26.6068 20.5943 +11922 1 1.0 0.0 0.0 28.1829 26.5996 21.3981 +11923 1 1.0 0.0 0.0 28.2626 26.6135 23.6201 +11924 1 1.0 0.0 0.0 28.1413 26.5809 24.4856 +11925 1 1.0 0.0 0.0 28.2221 26.5743 27.1685 +11926 1 1.0 0.0 0.0 28.2096 26.5961 28.1407 +11927 1 1.0 0.0 0.0 28.2337 26.6064 30.0317 +11928 1 1.0 0.0 0.0 28.1701 26.5967 30.89 +11929 1 1.0 0.0 0.0 28.1915 26.5833 33.4479 +11930 1 1.0 0.0 0.0 28.2207 26.6102 34.2951 +11931 1 1.0 0.0 0.0 28.2342 26.5692 36.7044 +11932 1 1.0 0.0 0.0 28.1954 26.6372 37.4838 +11933 1 1.0 0.0 0.0 28.2607 26.668 40.0462 +11934 1 1.0 0.0 0.0 28.1703 26.5865 40.8937 +11935 1 1.0 0.0 0.0 28.1708 28.2862 1.38499 +11936 1 1.0 0.0 0.0 28.2165 28.2061 2.27753 +11937 1 1.0 0.0 0.0 28.1718 28.277 4.39398 +11938 1 1.0 0.0 0.0 28.2564 28.1769 5.15106 +11939 1 1.0 0.0 0.0 28.1735 28.2384 7.79792 +11940 1 1.0 0.0 0.0 28.2474 28.1805 8.61879 +11941 1 1.0 0.0 0.0 28.1961 28.2177 10.7255 +11942 1 1.0 0.0 0.0 28.2137 28.26 11.5826 +11943 1 1.0 0.0 0.0 28.2287 28.2489 14.0144 +11944 1 1.0 0.0 0.0 28.2002 28.1612 14.8456 +11945 1 1.0 0.0 0.0 28.2124 28.2125 17.3989 +11946 1 1.0 0.0 0.0 28.2131 28.2326 18.1924 +11947 1 1.0 0.0 0.0 28.1934 28.1938 20.4402 +11948 1 1.0 0.0 0.0 28.2043 28.2059 21.2804 +11949 1 1.0 0.0 0.0 28.1597 28.2298 23.8968 +11950 1 1.0 0.0 0.0 28.2564 28.1935 24.7488 +11951 1 1.0 0.0 0.0 28.2036 28.19 26.7458 +11952 1 1.0 0.0 0.0 28.2277 28.1622 27.6429 +11953 1 1.0 0.0 0.0 28.2265 28.1535 30.2796 +11954 1 1.0 0.0 0.0 28.2148 28.2605 31.1001 +11955 1 1.0 0.0 0.0 28.3098 28.2451 33.4969 +11956 1 1.0 0.0 0.0 28.1542 28.1731 34.3433 +11957 1 1.0 0.0 0.0 28.2964 28.2094 36.7401 +11958 1 1.0 0.0 0.0 28.1393 28.1961 37.529 +11959 1 1.0 0.0 0.0 28.1872 28.2278 39.6601 +11960 1 1.0 0.0 0.0 28.259 28.2149 40.5639 +11961 1 1.0 0.0 0.0 28.2371 29.8234 0.899323 +11962 1 1.0 0.0 0.0 28.1366 29.8442 1.82719 +11963 1 1.0 0.0 0.0 28.223 29.8361 4.19638 +11964 1 1.0 0.0 0.0 28.2319 29.9214 5.07361 +11965 1 1.0 0.0 0.0 28.2522 29.8322 7.5116 +11966 1 1.0 0.0 0.0 28.132 29.7994 8.3468 +11967 1 1.0 0.0 0.0 28.221 29.8472 11.0432 +11968 1 1.0 0.0 0.0 28.2118 29.8432 11.9831 +11969 1 1.0 0.0 0.0 28.2437 29.8133 14.0806 +11970 1 1.0 0.0 0.0 28.1917 29.8479 14.8774 +11971 1 1.0 0.0 0.0 28.2538 29.7859 17.1791 +11972 1 1.0 0.0 0.0 28.1555 29.8843 17.9823 +11973 1 1.0 0.0 0.0 28.269 29.8127 20.6236 +11974 1 1.0 0.0 0.0 28.1781 29.8231 21.4064 +11975 1 1.0 0.0 0.0 28.2164 29.8072 23.5721 +11976 1 1.0 0.0 0.0 28.2223 29.8033 24.431 +11977 1 1.0 0.0 0.0 28.2005 29.7766 27.106 +11978 1 1.0 0.0 0.0 28.2265 29.8185 27.9486 +11979 1 1.0 0.0 0.0 28.2012 29.7825 30.1988 +11980 1 1.0 0.0 0.0 28.2145 29.8585 31.0546 +11981 1 1.0 0.0 0.0 28.1845 29.8387 33.3348 +11982 1 1.0 0.0 0.0 28.2848 29.8267 34.1606 +11983 1 1.0 0.0 0.0 28.186 29.8009 36.6608 +11984 1 1.0 0.0 0.0 28.2556 29.8826 37.4417 +11985 1 1.0 0.0 0.0 28.2102 29.7741 40.0232 +11986 1 1.0 0.0 0.0 28.2021 29.8339 40.8631 +11987 1 1.0 0.0 0.0 28.1336 31.3809 1.41844 +11988 1 1.0 0.0 0.0 28.2107 31.4312 2.28291 +11989 1 1.0 0.0 0.0 28.1772 31.4528 4.6154 +11990 1 1.0 0.0 0.0 28.2225 31.4422 5.63714 +11991 1 1.0 0.0 0.0 28.1849 31.3979 7.71298 +11992 1 1.0 0.0 0.0 28.2235 31.4878 8.50235 +11993 1 1.0 0.0 0.0 28.2032 31.436 10.5408 +11994 1 1.0 0.0 0.0 28.2328 31.4472 11.5181 +11995 1 1.0 0.0 0.0 28.1996 31.4285 14.1977 +11996 1 1.0 0.0 0.0 28.2363 31.4329 14.9957 +11997 1 1.0 0.0 0.0 28.179 31.3847 17.5072 +11998 1 1.0 0.0 0.0 28.2105 31.4644 18.3469 +11999 1 1.0 0.0 0.0 28.2102 31.4702 20.5569 +12000 1 1.0 0.0 0.0 28.2232 31.4024 21.3502 +12001 1 1.0 0.0 0.0 28.2286 31.352 23.8921 +12002 1 1.0 0.0 0.0 28.2335 31.4674 24.7033 +12003 1 1.0 0.0 0.0 28.2006 31.4827 27.0246 +12004 1 1.0 0.0 0.0 28.2482 31.377 27.8066 +12005 1 1.0 0.0 0.0 28.1584 31.4522 30.2909 +12006 1 1.0 0.0 0.0 28.2646 31.4217 31.096 +12007 1 1.0 0.0 0.0 28.2563 31.4682 33.5762 +12008 1 1.0 0.0 0.0 28.2257 31.4324 34.4227 +12009 1 1.0 0.0 0.0 28.1943 31.4649 36.8464 +12010 1 1.0 0.0 0.0 28.2244 31.4403 37.7091 +12011 1 1.0 0.0 0.0 28.2307 31.4591 39.867 +12012 1 1.0 0.0 0.0 28.1889 31.3958 40.6489 +12013 1 1.0 0.0 0.0 28.2425 33.0926 1.10224 +12014 1 1.0 0.0 0.0 28.1725 32.9796 1.90518 +12015 1 1.0 0.0 0.0 28.2154 33.0491 4.09202 +12016 1 1.0 0.0 0.0 28.2429 32.9964 5.08719 +12017 1 1.0 0.0 0.0 28.1967 33.1193 7.7951 +12018 1 1.0 0.0 0.0 28.223 33.0047 8.63445 +12019 1 1.0 0.0 0.0 28.2129 33.0405 11.0444 +12020 1 1.0 0.0 0.0 28.2107 33.0547 12.0262 +12021 1 1.0 0.0 0.0 28.2288 33.0773 14.1505 +12022 1 1.0 0.0 0.0 28.1896 33.0178 14.9754 +12023 1 1.0 0.0 0.0 28.2646 33.1195 17.4024 +12024 1 1.0 0.0 0.0 28.1891 32.9905 18.1882 +12025 1 1.0 0.0 0.0 28.1869 33.0481 20.5206 +12026 1 1.0 0.0 0.0 28.2275 33.0591 21.3511 +12027 1 1.0 0.0 0.0 28.2161 33.0739 23.7447 +12028 1 1.0 0.0 0.0 28.2077 33.0225 24.5459 +12029 1 1.0 0.0 0.0 28.2066 33.0523 26.9266 +12030 1 1.0 0.0 0.0 28.1962 33.0706 27.7351 +12031 1 1.0 0.0 0.0 28.2236 33.0724 29.9977 +12032 1 1.0 0.0 0.0 28.148 33.0484 30.8943 +12033 1 1.0 0.0 0.0 28.2174 33.0452 33.2221 +12034 1 1.0 0.0 0.0 28.2373 33.0238 34.1138 +12035 1 1.0 0.0 0.0 28.2237 33.0326 36.4665 +12036 1 1.0 0.0 0.0 28.266 33.022 37.3019 +12037 1 1.0 0.0 0.0 28.1489 33.0134 39.8438 +12038 1 1.0 0.0 0.0 28.2993 33.1088 40.6241 +12039 1 1.0 0.0 0.0 28.1889 34.6639 1.19114 +12040 1 1.0 0.0 0.0 28.2612 34.6651 1.96769 +12041 1 1.0 0.0 0.0 28.2156 34.596 4.57827 +12042 1 1.0 0.0 0.0 28.1976 34.6652 5.49426 +12043 1 1.0 0.0 0.0 28.208 34.6615 7.43141 +12044 1 1.0 0.0 0.0 28.2359 34.6549 8.29523 +12045 1 1.0 0.0 0.0 28.2218 34.6622 10.6094 +12046 1 1.0 0.0 0.0 28.2404 34.6785 11.5369 +12047 1 1.0 0.0 0.0 28.2298 34.6491 14.0219 +12048 1 1.0 0.0 0.0 28.2082 34.644 14.8955 +12049 1 1.0 0.0 0.0 28.2041 34.6327 17.1883 +12050 1 1.0 0.0 0.0 28.2689 34.6839 18.0179 +12051 1 1.0 0.0 0.0 28.2685 34.6399 20.6264 +12052 1 1.0 0.0 0.0 28.2004 34.6658 21.4279 +12053 1 1.0 0.0 0.0 28.1752 34.6613 23.6404 +12054 1 1.0 0.0 0.0 28.2799 34.7281 24.4695 +12055 1 1.0 0.0 0.0 28.174 34.6835 27.1412 +12056 1 1.0 0.0 0.0 28.1952 34.6495 27.9762 +12057 1 1.0 0.0 0.0 28.1906 34.6213 30.3576 +12058 1 1.0 0.0 0.0 28.2077 34.6697 31.2047 +12059 1 1.0 0.0 0.0 28.2247 34.5947 33.538 +12060 1 1.0 0.0 0.0 28.2181 34.6908 34.3675 +12061 1 1.0 0.0 0.0 28.2292 34.5779 36.7734 +12062 1 1.0 0.0 0.0 28.2215 34.7067 37.5959 +12063 1 1.0 0.0 0.0 28.2397 34.6953 40.0533 +12064 1 1.0 0.0 0.0 28.1849 34.6456 40.9448 +12065 1 1.0 0.0 0.0 28.2465 36.3227 1.31295 +12066 1 1.0 0.0 0.0 28.2128 36.2452 2.11987 +12067 1 1.0 0.0 0.0 28.2394 36.2751 4.40976 +12068 1 1.0 0.0 0.0 28.2018 36.2348 5.22293 +12069 1 1.0 0.0 0.0 28.2429 36.2691 7.77479 +12070 1 1.0 0.0 0.0 28.2054 36.276 8.57173 +12071 1 1.0 0.0 0.0 28.2167 36.3099 11.0554 +12072 1 1.0 0.0 0.0 28.2507 36.2855 12.0107 +12073 1 1.0 0.0 0.0 28.2027 36.2838 14.1606 +12074 1 1.0 0.0 0.0 28.2188 36.2373 14.9526 +12075 1 1.0 0.0 0.0 28.2409 36.2308 17.4572 +12076 1 1.0 0.0 0.0 28.1893 36.2984 18.2666 +12077 1 1.0 0.0 0.0 28.2402 36.2967 20.5649 +12078 1 1.0 0.0 0.0 28.1764 36.2463 21.3494 +12079 1 1.0 0.0 0.0 28.2592 36.2964 23.985 +12080 1 1.0 0.0 0.0 28.2446 36.2912 24.9131 +12081 1 1.0 0.0 0.0 28.2517 36.2736 26.9027 +12082 1 1.0 0.0 0.0 28.1464 36.2512 27.721 +12083 1 1.0 0.0 0.0 28.1623 36.2848 30.1352 +12084 1 1.0 0.0 0.0 28.2723 36.2306 30.9332 +12085 1 1.0 0.0 0.0 28.2119 36.2718 33.4572 +12086 1 1.0 0.0 0.0 28.2229 36.2529 34.3112 +12087 1 1.0 0.0 0.0 28.1642 36.2862 36.7311 +12088 1 1.0 0.0 0.0 28.2584 36.2541 37.5163 +12089 1 1.0 0.0 0.0 28.2341 36.2789 39.7026 +12090 1 1.0 0.0 0.0 28.1948 36.2227 40.5493 +12091 1 1.0 0.0 0.0 28.1851 37.9096 1.03605 +12092 1 1.0 0.0 0.0 28.2708 37.8945 1.89045 +12093 1 1.0 0.0 0.0 28.1954 37.8587 4.29586 +12094 1 1.0 0.0 0.0 28.2779 37.9465 5.14765 +12095 1 1.0 0.0 0.0 28.2296 37.8803 7.46114 +12096 1 1.0 0.0 0.0 28.2223 37.9082 8.33276 +12097 1 1.0 0.0 0.0 28.2347 37.8757 10.4775 +12098 1 1.0 0.0 0.0 28.184 37.9262 11.4878 +12099 1 1.0 0.0 0.0 28.224 37.8609 14.0002 +12100 1 1.0 0.0 0.0 28.2083 37.8934 14.7708 +12101 1 1.0 0.0 0.0 28.2125 37.9276 17.3969 +12102 1 1.0 0.0 0.0 28.2108 37.8525 18.1654 +12103 1 1.0 0.0 0.0 28.1641 37.8812 20.5171 +12104 1 1.0 0.0 0.0 28.2654 37.8895 21.3228 +12105 1 1.0 0.0 0.0 28.2003 37.8814 23.4672 +12106 1 1.0 0.0 0.0 28.2623 37.8633 24.42 +12107 1 1.0 0.0 0.0 28.1758 37.9244 27.0936 +12108 1 1.0 0.0 0.0 28.2289 37.8535 27.9501 +12109 1 1.0 0.0 0.0 28.2012 37.8538 30.0586 +12110 1 1.0 0.0 0.0 28.2322 37.981 30.8782 +12111 1 1.0 0.0 0.0 28.1789 37.9493 33.4415 +12112 1 1.0 0.0 0.0 28.2592 37.8265 34.235 +12113 1 1.0 0.0 0.0 28.2588 37.8998 36.5932 +12114 1 1.0 0.0 0.0 28.176 37.8705 37.4119 +12115 1 1.0 0.0 0.0 28.2229 37.8386 39.82 +12116 1 1.0 0.0 0.0 28.2057 37.948 40.616 +12117 1 1.0 0.0 0.0 28.2006 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28.2044 26.6434 11.5337 +27917 2 0.0 -1.0 0.997201 28.1926 26.5971 14.8656 +27918 2 0.0 1.0 0.990201 28.1753 26.5833 14.8543 +27919 2 0.0 -1.0 0.970684 28.2383 26.58 17.8134 +27920 2 0.0 1.0 0.969917 28.2376 26.5708 17.7399 +27921 2 0.0 -1.0 1.00029 28.2108 26.6206 21.2829 +27922 2 0.0 1.0 0.96332 28.2339 26.5844 20.8794 +27923 2 0.0 -1.0 1.0369 28.1783 26.6288 23.6636 +27924 2 0.0 1.0 0.985425 28.187 26.5818 23.9807 +27925 2 0.0 -1.0 1.05493 28.2308 26.5518 27.9531 +27926 2 0.0 1.0 1.07432 28.2369 26.5875 28.0399 +27927 2 0.0 -1.0 1.03049 28.2195 26.636 30.0523 +27928 2 0.0 1.0 0.969013 28.191 26.603 30.4855 +27929 2 0.0 -1.0 0.987288 28.2592 26.6136 33.6032 +27930 2 0.0 1.0 0.995179 28.1852 26.5611 34.1612 +27931 2 0.0 -1.0 0.956675 28.2268 26.5967 37.093 +27932 2 0.0 1.0 0.956441 28.2105 26.6009 37.0595 +27933 2 0.0 -1.0 1.02659 28.2073 26.6569 40.7611 +27934 2 0.0 1.0 0.999268 28.2227 26.6374 40.6581 +27935 2 0.0 -1.0 1.03528 28.1657 28.2319 2.13628 +27936 2 0.0 1.0 1.01993 28.1769 28.2433 2.09607 +27937 2 0.0 -1.0 0.9726 28.2003 28.235 4.76657 +27938 2 0.0 1.0 0.971599 28.2163 28.2175 4.71441 +27939 2 0.0 -1.0 0.987876 28.2183 28.213 8.40298 +27940 2 0.0 1.0 0.998348 28.1993 28.2254 8.42094 +27941 2 0.0 -1.0 0.993733 28.1956 28.2607 10.9816 +27942 2 0.0 1.0 1.02142 28.2211 28.2738 10.884 +27943 2 0.0 -1.0 0.997861 28.2079 28.1689 14.1197 +27944 2 0.0 1.0 0.97077 28.2067 28.2013 14.4977 +27945 2 0.0 -1.0 0.967526 28.2237 28.236 17.8053 +27946 2 0.0 1.0 0.974359 28.2197 28.2353 17.9544 +27947 2 0.0 -1.0 1.02251 28.1943 28.2018 20.4909 +27948 2 0.0 1.0 0.967639 28.1953 28.2163 20.9056 +27949 2 0.0 -1.0 1.03667 28.1913 28.2217 24.6827 +27950 2 0.0 1.0 0.979706 28.227 28.2115 24.3576 +27951 2 0.0 -1.0 1.02943 28.2222 28.1536 26.9381 +27952 2 0.0 1.0 1.05034 28.2375 28.1501 26.8806 +27953 2 0.0 -1.0 1.02002 28.2253 28.1928 31.0428 +27954 2 0.0 1.0 0.965492 28.2111 28.2053 30.5973 +27955 2 0.0 -1.0 1.0176 28.2694 28.2127 34.245 +27956 2 0.0 1.0 0.97903 28.2299 28.1811 33.8274 +27957 2 0.0 -1.0 0.95824 28.232 28.2163 37.1592 +27958 2 0.0 1.0 0.961782 28.234 28.2089 37.167 +27959 2 0.0 -1.0 1.05082 28.2475 28.2043 39.7306 +27960 2 0.0 1.0 1.0087 28.243 28.2083 39.9024 +27961 2 0.0 -1.0 1.04669 28.1567 29.8116 1.00803 +27962 2 0.0 1.0 1.03877 28.138 29.8333 1.05734 +27963 2 0.0 -1.0 1.03235 28.2151 29.9191 4.36755 +27964 2 0.0 1.0 1.01938 28.2464 29.902 4.4203 +27965 2 0.0 -1.0 0.981649 28.2088 29.7988 7.75487 +27966 2 0.0 1.0 0.999874 28.1938 29.7929 7.7019 +27967 2 0.0 -1.0 1.0398 28.2272 29.8746 11.7848 +27968 2 0.0 1.0 1.05274 28.2542 29.886 11.8614 +27969 2 0.0 -1.0 0.965541 28.2188 29.8236 14.6012 +27970 2 0.0 1.0 0.972407 28.2228 29.8497 14.3035 +27971 2 0.0 -1.0 0.990688 28.2388 29.8599 17.3553 +27972 2 0.0 1.0 0.982032 28.2057 29.844 17.4217 +27973 2 0.0 -1.0 0.966912 28.2143 29.8015 21.1196 +27974 2 0.0 1.0 0.960521 28.2282 29.8252 21.0957 +27975 2 0.0 -1.0 1.02209 28.2283 29.795 23.689 +27976 2 0.0 1.0 0.983853 28.2107 29.8313 23.8382 +27977 2 0.0 -1.0 0.992176 28.2066 29.7498 27.6816 +27978 2 0.0 1.0 1.01073 28.226 29.7614 27.7693 +27979 2 0.0 -1.0 1.00442 28.2158 29.8113 30.297 +27980 2 0.0 1.0 0.972649 28.2106 29.8256 30.83 +27981 2 0.0 -1.0 1.00728 28.255 29.8265 33.4946 +27982 2 0.0 1.0 0.979252 28.2676 29.8391 33.7069 +27983 2 0.0 -1.0 0.963619 28.2217 29.8583 36.9882 +27984 2 0.0 1.0 0.970534 28.2363 29.8645 36.9782 +27985 2 0.0 -1.0 1.00703 28.2016 29.7684 40.6979 +27986 2 0.0 1.0 0.982093 28.2049 29.7808 40.6074 +27987 2 0.0 -1.0 1.01844 28.1592 31.3733 2.05112 +27988 2 0.0 1.0 1.03015 28.1291 31.3873 2.12802 +27989 2 0.0 -1.0 1.08948 28.2262 31.4506 5.51477 +27990 2 0.0 1.0 1.08485 28.2423 31.4709 5.50236 +27991 2 0.0 -1.0 0.966229 28.2152 31.4437 8.11121 +27992 2 0.0 1.0 0.976493 28.2101 31.4278 8.26869 +27993 2 0.0 -1.0 1.05804 28.2156 31.4524 10.7128 +27994 2 0.0 1.0 1.05984 28.2498 31.4392 10.7053 +27995 2 0.0 -1.0 0.968577 28.1902 31.4262 14.5236 +27996 2 0.0 1.0 1.00226 28.2126 31.4406 14.9051 +27997 2 0.0 -1.0 1.00358 28.1824 31.3925 18.1969 +27998 2 0.0 1.0 0.994424 28.1922 31.3944 18.174 +27999 2 0.0 -1.0 0.977002 28.231 31.4485 21.1644 +28000 2 0.0 1.0 0.965118 28.2377 31.44 20.7895 +28001 2 0.0 -1.0 0.996592 28.2528 31.3977 24.4954 +28002 2 0.0 1.0 0.978078 28.2297 31.4112 24.4568 +28003 2 0.0 -1.0 0.967109 28.2244 31.4331 27.4785 +28004 2 0.0 1.0 0.966239 28.2286 31.4058 27.3662 +28005 2 0.0 -1.0 1.00663 28.2063 31.465 30.9669 +28006 2 0.0 1.0 0.967814 28.2016 31.4692 30.7497 +28007 2 0.0 -1.0 1.01279 28.2552 31.4561 34.2281 +28008 2 0.0 1.0 0.995357 28.2871 31.4504 34.2036 +28009 2 0.0 -1.0 0.989869 28.2334 31.4655 37.4327 +28010 2 0.0 1.0 1.03636 28.2242 31.4791 37.6574 +28011 2 0.0 -1.0 0.97925 28.215 31.4089 40.0857 +28012 2 0.0 1.0 0.965674 28.2193 31.4241 40.3095 +28013 2 0.0 -1.0 0.984241 28.1874 33.0029 1.37777 +28014 2 0.0 1.0 0.986905 28.2019 32.9844 1.3606 +28015 2 0.0 -1.0 1.06419 28.2506 32.9977 4.24667 +28016 2 0.0 1.0 1.07409 28.2357 33.0327 4.26218 +28017 2 0.0 -1.0 0.984146 28.2071 33.0935 8.36418 +28018 2 0.0 1.0 0.989702 28.2013 33.1119 8.41661 +28019 2 0.0 -1.0 1.0661 28.2246 33.0431 11.8304 +28020 2 0.0 1.0 1.07354 28.2373 33.045 11.912 +28021 2 0.0 -1.0 0.987475 28.218 33.0726 14.8333 +28022 2 0.0 1.0 0.981726 28.2067 33.0366 14.3351 +28023 2 0.0 -1.0 0.968977 28.2238 33.0265 17.7274 +28024 2 0.0 1.0 0.976469 28.2489 33.0698 17.9294 +28025 2 0.0 -1.0 0.996492 28.2535 33.0605 20.6247 +28026 2 0.0 1.0 0.970938 28.2131 33.0299 21.1424 +28027 2 0.0 -1.0 0.979908 28.2168 33.0514 24.0183 +28028 2 0.0 1.0 0.970789 28.2105 33.0544 24.1493 +28029 2 0.0 -1.0 0.997903 28.1762 33.0652 27.0676 +28030 2 0.0 1.0 0.970472 28.1932 33.0628 27.294 +28031 2 0.0 -1.0 1.05009 28.1692 33.0751 30.0757 +28032 2 0.0 1.0 1.00132 28.1548 33.0633 30.2915 +28033 2 0.0 -1.0 1.03414 28.2711 33.0417 33.3475 +28034 2 0.0 1.0 1.00033 28.2915 33.0387 33.5038 +28035 2 0.0 -1.0 0.983499 28.2599 33.0214 36.7743 +28036 2 0.0 1.0 1.03532 28.2603 33.0234 36.5427 +28037 2 0.0 -1.0 0.97289 28.2436 33.0567 40.1609 +28038 2 0.0 1.0 0.976133 28.2258 33.0836 40.0943 +28039 2 0.0 -1.0 0.969925 28.2291 34.6651 1.51983 +28040 2 0.0 1.0 0.971044 28.2384 34.6613 1.50312 +28041 2 0.0 -1.0 1.01334 28.2135 34.5915 5.19089 +28042 2 0.0 1.0 1.06159 28.2003 34.6001 5.42403 +28043 2 0.0 -1.0 0.998257 28.227 34.672 7.65022 +28044 2 0.0 1.0 1.00301 28.228 34.6642 7.62274 +28045 2 0.0 -1.0 1.05516 28.2597 34.6739 10.7279 +28046 2 0.0 1.0 1.0394 28.2506 34.6586 10.8158 +28047 2 0.0 -1.0 1.00378 28.1954 34.6574 14.1099 +28048 2 0.0 1.0 0.982149 28.216 34.6405 14.7172 +28049 2 0.0 -1.0 0.979039 28.2661 34.6605 17.467 +28050 2 0.0 1.0 1.01119 28.2465 34.6776 17.3044 +28051 2 0.0 -1.0 0.993658 28.2534 34.6486 21.2749 +28052 2 0.0 1.0 0.960215 28.2459 34.641 20.9944 +28053 2 0.0 -1.0 1.00008 28.2495 34.7363 23.8175 +28054 2 0.0 1.0 0.98845 28.2387 34.7275 23.9049 +28055 2 0.0 -1.0 1.0056 28.1792 34.6676 27.7843 +28056 2 0.0 1.0 0.989737 28.1805 34.6502 27.7631 +28057 2 0.0 -1.0 1.01343 28.1884 34.6393 31.0204 +28058 2 0.0 1.0 0.997883 28.1911 34.6448 31.0071 +28059 2 0.0 -1.0 1.01044 28.264 34.6454 34.2447 +28060 2 0.0 1.0 0.971784 28.2152 34.6531 33.9325 +28061 2 0.0 -1.0 0.975864 28.2642 34.6341 37.2161 +28062 2 0.0 1.0 0.996965 28.253 34.613 37.4112 +28063 2 0.0 -1.0 1.02096 28.2126 34.6992 40.748 +28064 2 0.0 1.0 1.01798 28.2407 34.6746 40.7996 +28065 2 0.0 -1.0 0.982755 28.2389 36.3142 1.88255 +28066 2 0.0 1.0 0.974818 28.2405 36.2652 1.8779 +28067 2 0.0 -1.0 0.977024 28.224 36.2707 4.93847 +28068 2 0.0 1.0 0.992776 28.1879 36.2152 4.60976 +28069 2 0.0 -1.0 0.985516 28.2148 36.2926 8.32963 +28070 2 0.0 1.0 0.987093 28.2274 36.2715 8.36179 +28071 2 0.0 -1.0 1.06238 28.2809 36.305 11.8319 +28072 2 0.0 1.0 1.05791 28.2605 36.3002 11.8573 +28073 2 0.0 -1.0 0.975135 28.2059 36.2478 14.7331 +28074 2 0.0 1.0 0.961549 28.2258 36.2658 14.5277 +28075 2 0.0 -1.0 0.975378 28.2402 36.258 17.9755 +28076 2 0.0 1.0 0.983585 28.2098 36.2349 18.0504 +28077 2 0.0 -1.0 0.972283 28.1825 36.2683 20.8266 +28078 2 0.0 1.0 0.964666 28.2019 36.268 20.993 +28079 2 0.0 -1.0 1.053 28.3045 36.3134 24.7885 +28080 2 0.0 1.0 1.04661 28.2819 36.3014 24.775 +28081 2 0.0 -1.0 0.998525 28.1825 36.2778 27.0688 +28082 2 0.0 1.0 0.972654 28.2106 36.2698 27.2546 +28083 2 0.0 -1.0 0.978209 28.1936 36.2576 30.462 +28084 2 0.0 1.0 0.979829 28.2078 36.2484 30.4154 +28085 2 0.0 -1.0 0.990762 28.2197 36.2509 33.5713 +28086 2 0.0 1.0 0.999609 28.2134 36.2658 34.2102 +28087 2 0.0 -1.0 0.968751 28.2001 36.2862 37.2129 +28088 2 0.0 1.0 0.969445 28.2236 36.2663 37.0688 +28089 2 0.0 -1.0 1.01985 28.223 36.227 39.7957 +28090 2 0.0 1.0 0.987175 28.243 36.2394 39.9801 +28091 2 0.0 -1.0 1.01586 28.2371 37.911 1.16411 +28092 2 0.0 1.0 0.977539 28.2337 37.8902 1.37118 +28093 2 0.0 -1.0 1.02131 28.2693 37.9242 4.41304 +28094 2 0.0 1.0 0.986008 28.2556 37.8935 4.71239 +28095 2 0.0 -1.0 1.00973 28.2369 37.9108 7.60794 +28096 2 0.0 1.0 1.00518 28.2365 37.9085 7.67249 +28097 2 0.0 -1.0 1.09509 28.242 37.8868 10.5909 +28098 2 0.0 1.0 1.08139 28.2548 37.8939 10.6423 +28099 2 0.0 -1.0 0.968134 28.2181 37.8664 14.2967 +28100 2 0.0 1.0 0.973138 28.208 37.8852 14.2438 +28101 2 0.0 -1.0 0.963462 28.2283 37.9092 17.7893 +28102 2 0.0 1.0 0.96974 28.2319 37.8875 17.8797 +28103 2 0.0 -1.0 0.967181 28.2076 37.8903 20.9126 +28104 2 0.0 1.0 0.975696 28.2402 37.9084 20.7798 +28105 2 0.0 -1.0 1.06383 28.224 37.8301 23.5548 +28106 2 0.0 1.0 1.04354 28.246 37.8489 23.6533 +28107 2 0.0 -1.0 1.02 28.2122 37.8968 27.8217 +28108 2 0.0 1.0 0.98066 28.2037 37.8883 27.6763 +28109 2 0.0 -1.0 1.00595 28.2224 37.9654 30.2514 +28110 2 0.0 1.0 0.999715 28.229 37.9585 30.291 +28111 2 0.0 -1.0 0.973278 28.2032 37.8882 33.9941 +28112 2 0.0 1.0 0.972674 28.2199 37.8766 33.7002 +28113 2 0.0 -1.0 0.971558 28.2108 37.8805 36.8378 +28114 2 0.0 1.0 0.972048 28.2375 37.8909 37.1502 +28115 2 0.0 -1.0 0.974884 28.2054 37.902 40.1906 +28116 2 0.0 1.0 0.985004 28.1973 37.899 40.0714 +28117 2 0.0 -1.0 1.04009 28.2392 39.5255 2.11037 +28118 2 0.0 1.0 0.9789 28.2038 39.5135 1.8541 +28119 2 0.0 -1.0 1.03052 28.2615 39.515 5.29187 +28120 2 0.0 1.0 1.00522 28.2727 39.52 5.22498 +28121 2 0.0 -1.0 1.01586 28.2095 39.4882 8.51169 +28122 2 0.0 1.0 1.04846 28.217 39.5093 8.64492 +28123 2 0.0 -1.0 1.09205 28.2342 39.4633 11.9216 +28124 2 0.0 1.0 1.07911 28.2365 39.4559 11.9225 +28125 2 0.0 -1.0 0.972449 28.1932 39.5002 14.491 +28126 2 0.0 1.0 0.980555 28.1762 39.475 14.7363 +28127 2 0.0 -1.0 0.98495 28.2407 39.55 17.3855 +28128 2 0.0 1.0 0.984821 28.2436 39.5372 17.433 +28129 2 0.0 -1.0 0.972556 28.2387 39.5077 21.2502 +28130 2 0.0 1.0 0.997592 28.2301 39.4891 21.3848 +28131 2 0.0 -1.0 1.00658 28.1796 39.4115 24.5775 +28132 2 0.0 1.0 1.00561 28.2005 39.4482 24.5576 +28133 2 0.0 -1.0 1.05272 28.1966 39.4972 26.8398 +28134 2 0.0 1.0 0.991192 28.1658 39.4768 27.0815 +28135 2 0.0 -1.0 1.05329 28.182 39.5253 31.2231 +28136 2 0.0 1.0 1.06004 28.195 39.5277 31.2597 +28137 2 0.0 -1.0 0.983617 28.2073 39.5019 33.4799 +28138 2 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+ 1492 1 4475 4474 4476 + 1493 1 4478 4477 4479 + 1494 1 4481 4480 4482 + 1495 1 4484 4483 4485 + 1496 1 4487 4486 4488 + 1497 1 4490 4489 4491 + 1498 1 4493 4492 4494 + 1499 1 4496 4495 4497 + 1500 1 4499 4498 4500 diff --git a/bench/POTENTIALS/in.bop b/bench/POTENTIALS/in.bop index 65cb9a97cb..58bed77f43 100644 --- a/bench/POTENTIALS/in.bop +++ b/bench/POTENTIALS/in.bop @@ -13,11 +13,11 @@ create_box 2 box create_atoms 1 box basis 2 2 basis 4 2 basis 6 2 basis 8 2 pair_style bop -pair_coeff * * CdTe.bop Cd Te +pair_coeff * * CdTe.bop.table Cd Te mass 1 112.4 mass 2 127.6 -communicate single cutoff 14.7 +comm_modify cutoff 14.7 velocity all create 1000.0 376847 loop geom diff --git a/bench/POTENTIALS/in.eff b/bench/POTENTIALS/in.eff index 5799213d19..702e64a5ba 100644 --- a/bench/POTENTIALS/in.eff +++ b/bench/POTENTIALS/in.eff @@ -10,7 +10,7 @@ pair_coeff * * neigh_modify one 6000 page 60000 -communicate single vel yes +comm_modify vel yes compute effTemp all temp/eff diff --git a/bench/POTENTIALS/in.granular b/bench/POTENTIALS/in.granular index d27090a173..e8544e5410 100644 --- a/bench/POTENTIALS/in.granular +++ b/bench/POTENTIALS/in.granular @@ -4,7 +4,7 @@ units lj atom_style sphere boundary p p fs newton off -communicate single vel yes +comm_modify vel yes read_data data.granular diff --git a/bench/POTENTIALS/in.meamc b/bench/POTENTIALS/in.meamc new file mode 100644 index 0000000000..0739b49411 --- /dev/null +++ b/bench/POTENTIALS/in.meamc @@ -0,0 +1,24 @@ +# bulk Ni in MEAM + +units metal +atom_style atomic + +lattice fcc 3.52 +region box block 0 20 0 20 0 20 +create_box 1 box +create_atoms 1 box + +pair_style meam/c +pair_coeff * * library.meam Ni4 Ni.meam Ni4 + +velocity all create 1600.0 376847 loop geom + +neighbor 1.0 bin +neigh_modify delay 5 every 1 + +fix 1 all nve + +timestep 0.005 +thermo 50 + +run 100 diff --git a/bench/POTENTIALS/in.reaxc b/bench/POTENTIALS/in.reaxc index fb84bccabe..8eaa1dda8b 100644 --- a/bench/POTENTIALS/in.reaxc +++ b/bench/POTENTIALS/in.reaxc @@ -10,7 +10,7 @@ replicate 7 8 10 velocity all create 300.0 9999 pair_style reax/c NULL -pair_coeff * * ffield.reax 1 2 3 4 +pair_coeff * * ffield.reax C H O N timestep 0.1 fix 1 all nve diff --git a/bench/POTENTIALS/log.16Mar18.adp.1 b/bench/POTENTIALS/log.16Mar18.adp.1 new file mode 100644 index 0000000000..ad11730c91 --- /dev/null +++ b/bench/POTENTIALS/log.16Mar18.adp.1 @@ -0,0 +1,75 @@ +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# bulk Ni in ADP + +units metal +atom_style atomic + +lattice fcc 3.52 +Lattice spacing in x,y,z = 3.52 3.52 3.52 +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (70.4 70.4 70.4) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + Time spent = 0.00184107 secs + +pair_style adp +pair_coeff * * Ni.adp Ni + +velocity all create 1600.0 376847 loop geom + +neighbor 1.0 bin +neigh_modify delay 5 every 1 + +fix 1 all nve + +timestep 0.005 + +run 100 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.168 + ghost atom cutoff = 6.168 + binsize = 3.084, bins = 23 23 23 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair adp, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 27.56 | 27.56 | 27.56 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1600 -142400 0 -135782.09 20259.105 + 100 793.05485 -139023.13 0 -135742.9 32175.694 +Loop time of 11.9854 on 1 procs for 100 steps with 32000 atoms + +Performance: 3.604 ns/day, 6.659 hours/ns, 8.344 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 11.447 | 11.447 | 11.447 | 0.0 | 95.51 +Neigh | 0.48465 | 0.48465 | 0.48465 | 0.0 | 4.04 +Comm | 0.019317 | 0.019317 | 0.019317 | 0.0 | 0.16 +Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.00 +Modify | 0.025319 | 0.025319 | 0.025319 | 0.0 | 0.21 +Other | | 0.009125 | | | 0.08 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 19911 ave 19911 max 19911 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.33704e+06 ave 1.33704e+06 max 1.33704e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1337035 +Ave neighs/atom = 41.7823 +Neighbor list builds = 13 +Dangerous builds = 0 + +Total wall time: 0:00:12 diff --git a/bench/POTENTIALS/log.16Mar18.adp.4 b/bench/POTENTIALS/log.16Mar18.adp.4 new file mode 100644 index 0000000000..89e7c47821 --- /dev/null +++ b/bench/POTENTIALS/log.16Mar18.adp.4 @@ -0,0 +1,75 @@ +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# bulk Ni in ADP + +units metal +atom_style atomic + +lattice fcc 3.52 +Lattice spacing in x,y,z = 3.52 3.52 3.52 +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (70.4 70.4 70.4) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms + Time spent = 0.000586033 secs + +pair_style adp +pair_coeff * * Ni.adp Ni + +velocity all create 1600.0 376847 loop geom + +neighbor 1.0 bin +neigh_modify delay 5 every 1 + +fix 1 all nve + +timestep 0.005 + +run 100 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.168 + ghost atom cutoff = 6.168 + binsize = 3.084, bins = 23 23 23 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair adp, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 12.45 | 12.45 | 12.45 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1600 -142400 0 -135782.09 20259.105 + 100 793.05485 -139023.13 0 -135742.9 32175.694 +Loop time of 3.49752 on 4 procs for 100 steps with 32000 atoms + +Performance: 12.352 ns/day, 1.943 hours/ns, 28.592 timesteps/s +99.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.3203 | 3.3261 | 3.3317 | 0.3 | 95.10 +Neigh | 0.12544 | 0.12594 | 0.12634 | 0.1 | 3.60 +Comm | 0.024059 | 0.03001 | 0.035574 | 2.9 | 0.86 +Output | 4.8161e-05 | 6.8128e-05 | 0.00011802 | 0.0 | 0.00 +Modify | 0.010666 | 0.010841 | 0.011109 | 0.2 | 0.31 +Other | | 0.00457 | | | 0.13 + +Nlocal: 8000 ave 8044 max 7960 min +Histogram: 1 0 0 1 0 1 0 0 0 1 +Nghost: 9131 ave 9171 max 9087 min +Histogram: 1 0 0 0 1 0 1 0 0 1 +Neighs: 334259 ave 336108 max 332347 min +Histogram: 1 0 0 1 0 0 1 0 0 1 + +Total # of neighbors = 1337035 +Ave neighs/atom = 41.7823 +Neighbor list builds = 13 +Dangerous builds = 0 + +Total wall time: 0:00:03 diff --git a/bench/POTENTIALS/log.16Mar18.airebo.1 b/bench/POTENTIALS/log.16Mar18.airebo.1 new file mode 100644 index 0000000000..f33765fde8 --- /dev/null +++ b/bench/POTENTIALS/log.16Mar18.airebo.1 @@ -0,0 +1,87 @@ +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# AIREBO polyethelene benchmark + +units metal +atom_style atomic + +read_data data.airebo + orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 60 atoms + +replicate 17 16 2 + orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158) + 1 by 1 by 1 MPI processor grid + 32640 atoms + Time spent = 0.00154901 secs + +neighbor 0.5 bin +neigh_modify delay 5 every 1 + +pair_style airebo 3.0 1 1 +pair_coeff * * CH.airebo C H + +velocity all create 300.0 761341 + +fix 1 all nve +timestep 0.0005 + +thermo 10 +run 100 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.7 + ghost atom cutoff = 10.7 + binsize = 5.35, bins = 14 13 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair airebo, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 106.4 | 106.4 | 106.4 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 300 -139299.7 0 -138034.03 7998.7287 + 10 161.33916 -138711.85 0 -138031.17 33242.273 + 20 208.59505 -138911.77 0 -138031.73 -3199.2371 + 30 139.73485 -138617.76 0 -138028.23 10890.529 + 40 142.15332 -138628.03 0 -138028.3 14614.022 + 50 114.21945 -138509.87 0 -138027.98 24700.885 + 60 164.9432 -138725.08 0 -138029.19 35135.722 + 70 162.14928 -138714.86 0 -138030.77 5666.4609 + 80 157.17575 -138694.81 0 -138031.7 19838.161 + 90 196.16354 -138859.65 0 -138032.05 -7942.9718 + 100 178.30378 -138783.8 0 -138031.55 31012.15 +Loop time of 60.9424 on 1 procs for 100 steps with 32640 atoms + +Performance: 0.071 ns/day, 338.569 hours/ns, 1.641 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 55.299 | 55.299 | 55.299 | 0.0 | 90.74 +Neigh | 5.5777 | 5.5777 | 5.5777 | 0.0 | 9.15 +Comm | 0.027658 | 0.027658 | 0.027658 | 0.0 | 0.05 +Output | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.00 +Modify | 0.024684 | 0.024684 | 0.024684 | 0.0 | 0.04 +Other | | 0.012 | | | 0.02 + +Nlocal: 32640 ave 32640 max 32640 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 48190 ave 48190 max 48190 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 2.22179e+07 ave 2.22179e+07 max 2.22179e+07 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 22217870 +Ave neighs/atom = 680.695 +Neighbor list builds = 8 +Dangerous builds = 0 +Total wall time: 0:01:02 diff --git a/bench/POTENTIALS/log.16Mar18.airebo.4 b/bench/POTENTIALS/log.16Mar18.airebo.4 new file mode 100644 index 0000000000..00ae104ee3 --- /dev/null +++ b/bench/POTENTIALS/log.16Mar18.airebo.4 @@ -0,0 +1,87 @@ +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# AIREBO polyethelene benchmark + +units metal +atom_style atomic + +read_data data.airebo + orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579) + 1 by 1 by 4 MPI processor grid + reading atoms ... + 60 atoms + +replicate 17 16 2 + orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158) + 2 by 2 by 1 MPI processor grid + 32640 atoms + Time spent = 0.00070262 secs + +neighbor 0.5 bin +neigh_modify delay 5 every 1 + +pair_style airebo 3.0 1 1 +pair_coeff * * CH.airebo C H + +velocity all create 300.0 761341 + +fix 1 all nve +timestep 0.0005 + +thermo 10 +run 100 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.7 + ghost atom cutoff = 10.7 + binsize = 5.35, bins = 14 13 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair airebo, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 29.37 | 29.75 | 30.13 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 300 -139299.7 0 -138034.03 7998.7287 + 10 161.33916 -138711.85 0 -138031.17 33242.273 + 20 208.59505 -138911.77 0 -138031.73 -3199.2371 + 30 139.73485 -138617.76 0 -138028.23 10890.529 + 40 142.15332 -138628.03 0 -138028.3 14614.022 + 50 114.21945 -138509.87 0 -138027.98 24700.885 + 60 164.9432 -138725.08 0 -138029.19 35135.722 + 70 162.14928 -138714.86 0 -138030.77 5666.4609 + 80 157.17575 -138694.81 0 -138031.7 19838.161 + 90 196.16354 -138859.65 0 -138032.05 -7942.9718 + 100 178.30378 -138783.8 0 -138031.55 31012.15 +Loop time of 16.768 on 4 procs for 100 steps with 32640 atoms + +Performance: 0.258 ns/day, 93.156 hours/ns, 5.964 timesteps/s +99.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 14.538 | 14.589 | 14.654 | 1.3 | 87.00 +Neigh | 1.8853 | 1.8992 | 1.9159 | 0.8 | 11.33 +Comm | 0.18073 | 0.25896 | 0.31361 | 10.6 | 1.54 +Output | 0.00050807 | 0.0040419 | 0.0077746 | 5.6 | 0.02 +Modify | 0.0094635 | 0.0096973 | 0.0099616 | 0.2 | 0.06 +Other | | 0.007481 | | | 0.04 + +Nlocal: 8160 ave 8174 max 8146 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Nghost: 22614.5 ave 22629 max 22601 min +Histogram: 1 1 0 0 0 0 0 1 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 5.55447e+06 ave 5.56557e+06 max 5.54193e+06 min +Histogram: 1 0 0 1 0 0 0 1 0 1 + +Total # of neighbors = 22217870 +Ave neighs/atom = 680.695 +Neighbor list builds = 8 +Dangerous builds = 0 +Total wall time: 0:00:17 diff --git a/bench/POTENTIALS/log.16Mar18.bop.1 b/bench/POTENTIALS/log.16Mar18.bop.1 new file mode 100644 index 0000000000..0690dc48a0 --- /dev/null +++ b/bench/POTENTIALS/log.16Mar18.bop.1 @@ -0,0 +1,82 @@ +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# bulk CdTe via BOP + +units metal +atom_style atomic + +lattice custom 6.82884 basis 0.0 0.0 0.0 basis 0.25 0.25 0.25 basis 0.0 0.5 0.5 basis 0.25 0.75 0.75 basis 0.5 0.0 0.5 basis 0.75 0.25 0.75 basis 0.5 0.5 0.0 basis 0.75 0.75 0.25 +Lattice spacing in x,y,z = 6.82884 6.82884 6.82884 +region box block 0 20 0 20 0 10 +create_box 2 box +Created orthogonal box = (0 0 0) to (136.577 136.577 68.2884) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box basis 2 2 basis 4 2 basis 6 2 basis 8 2 +Created 32000 atoms + Time spent = 0.00191426 secs + +pair_style bop +pair_coeff * * CdTe.bop.table Cd Te +Reading potential file CdTe.bop.table with DATE: 2012-06-25 +Reading potential file CdTe.bop.table with DATE: 2012-06-25 +mass 1 112.4 +mass 2 127.6 + +comm_modify cutoff 14.7 + +velocity all create 1000.0 376847 loop geom + +neighbor 0.1 bin +neigh_modify delay 5 every 1 + +fix 1 all nve + +timestep 0.001 + +run 100 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5 + ghost atom cutoff = 14.7 + binsize = 2.5, bins = 55 55 28 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair bop, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 19.39 | 19.39 | 19.39 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1000 -69539.487 0 -65403.292 3473.2595 + 100 572.16481 -67769.936 0 -65403.35 1838.6993 +Loop time of 24.1696 on 1 procs for 100 steps with 32000 atoms + +Performance: 0.357 ns/day, 67.138 hours/ns, 4.137 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 23.355 | 23.355 | 23.355 | 0.0 | 96.63 +Neigh | 0.7545 | 0.7545 | 0.7545 | 0.0 | 3.12 +Comm | 0.026978 | 0.026978 | 0.026978 | 0.0 | 0.11 +Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 +Modify | 0.024145 | 0.024145 | 0.024145 | 0.0 | 0.10 +Other | | 0.009326 | | | 0.04 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 35071 ave 35071 max 35071 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 141288 ave 141288 max 141288 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 141288 +Ave neighs/atom = 4.41525 +Neighbor list builds = 14 +Dangerous builds = 0 +Total wall time: 0:00:24 diff --git a/bench/POTENTIALS/log.16Mar18.bop.4 b/bench/POTENTIALS/log.16Mar18.bop.4 new file mode 100644 index 0000000000..13eca0c7e4 --- /dev/null +++ b/bench/POTENTIALS/log.16Mar18.bop.4 @@ -0,0 +1,82 @@ +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# bulk CdTe via BOP + +units metal +atom_style atomic + +lattice custom 6.82884 basis 0.0 0.0 0.0 basis 0.25 0.25 0.25 basis 0.0 0.5 0.5 basis 0.25 0.75 0.75 basis 0.5 0.0 0.5 basis 0.75 0.25 0.75 basis 0.5 0.5 0.0 basis 0.75 0.75 0.25 +Lattice spacing in x,y,z = 6.82884 6.82884 6.82884 +region box block 0 20 0 20 0 10 +create_box 2 box +Created orthogonal box = (0 0 0) to (136.577 136.577 68.2884) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box basis 2 2 basis 4 2 basis 6 2 basis 8 2 +Created 32000 atoms + Time spent = 0.000597477 secs + +pair_style bop +pair_coeff * * CdTe.bop.table Cd Te +Reading potential file CdTe.bop.table with DATE: 2012-06-25 +Reading potential file CdTe.bop.table with DATE: 2012-06-25 +mass 1 112.4 +mass 2 127.6 + +comm_modify cutoff 14.7 + +velocity all create 1000.0 376847 loop geom + +neighbor 0.1 bin +neigh_modify delay 5 every 1 + +fix 1 all nve + +timestep 0.001 + +run 100 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5 + ghost atom cutoff = 14.7 + binsize = 2.5, bins = 55 55 28 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair bop, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 8.497 | 8.497 | 8.497 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1000 -69539.487 0 -65403.292 3473.2595 + 100 572.16481 -67769.936 0 -65403.35 1838.6993 +Loop time of 6.50033 on 4 procs for 100 steps with 32000 atoms + +Performance: 1.329 ns/day, 18.056 hours/ns, 15.384 timesteps/s +99.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.7879 | 5.975 | 6.1607 | 5.4 | 91.92 +Neigh | 0.27603 | 0.27621 | 0.27647 | 0.0 | 4.25 +Comm | 0.049869 | 0.23531 | 0.42241 | 27.2 | 3.62 +Output | 4.9829e-05 | 5.9724e-05 | 8.5592e-05 | 0.0 | 0.00 +Modify | 0.0089927 | 0.0090921 | 0.0092406 | 0.1 | 0.14 +Other | | 0.004665 | | | 0.07 + +Nlocal: 8000 ave 8006 max 7994 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 15171 ave 15177 max 15165 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 35322 ave 35412 max 35267 min +Histogram: 1 0 1 1 0 0 0 0 0 1 + +Total # of neighbors = 141288 +Ave neighs/atom = 4.41525 +Neighbor list builds = 14 +Dangerous builds = 0 +Total wall time: 0:00:06 diff --git a/bench/POTENTIALS/log.16Mar18.comb.1 b/bench/POTENTIALS/log.16Mar18.comb.1 new file mode 100644 index 0000000000..b6b8505299 --- /dev/null +++ b/bench/POTENTIALS/log.16Mar18.comb.1 @@ -0,0 +1,94 @@ +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# SiO2 for COMB potential + +units metal +atom_style charge + +read_data data.comb + triclinic box = (0 0 0) to (74.58 74.58 83.064) with tilt (0 0 0) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 32400 atoms + +mass 1 28.0855 +group type1 type 1 +10800 atoms in group type1 +compute charge1 type1 property/atom q +compute q1 type1 reduce ave c_charge1 +mass 2 16.00 +group type2 type 2 +21600 atoms in group type2 +compute charge2 type2 property/atom q +compute q2 type2 reduce ave c_charge2 + +pair_style comb +pair_coeff * * ffield.comb Si O +neighbor 0.5 bin +neigh_modify every 10 delay 0 check yes + +timestep 0.0002 + +thermo_style custom step temp etotal pe evdwl ecoul c_q1 c_q2 press vol +thermo_modify norm yes +velocity all create 300.0 3482028 +fix 1 all nvt temp 300.0 300.0 0.1 +fix 2 all qeq/comb 10 0.001 file fq.out + +thermo 10 +run 100 +Neighbor list info ... + update every 10 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.5 + ghost atom cutoff = 12.5 + binsize = 6.25, bins = 12 12 14 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair comb, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 106.2 | 106.2 | 106.2 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul c_q1 c_q2 Press Volume + 0 300 -6.8032038 -6.8419806 4.6274455 -11.469426 2.8875895 -1.4437947 13386.415 462016.62 + 10 273.21913 -6.8032489 -6.8385642 4.6221303 -11.460695 2.8872353 -1.4436176 13076.442 462016.62 + 20 242.0051 -6.803367 -6.8346477 4.6208311 -11.455479 2.8870176 -1.4435087 12080.423 462016.62 + 30 214.5618 -6.8034588 -6.8311922 4.620067 -11.451259 2.8870575 -1.4435287 10307.876 462016.62 + 40 198.14521 -6.8035174 -6.8291289 4.6202931 -11.449422 2.8874526 -1.4437263 7765.732 462016.62 + 50 197.15561 -6.8035468 -6.8290303 4.6219602 -11.450991 2.8883366 -1.4441683 4432.7134 462016.62 + 60 212.04532 -6.8035584 -6.8309666 4.6260476 -11.457014 2.8896425 -1.4448212 324.71226 462016.62 + 70 239.37999 -6.8035665 -6.8345078 4.6322984 -11.466806 2.8912723 -1.4456361 -4497.0492 462016.62 + 80 272.98301 -6.803583 -6.8388677 4.6404093 -11.479277 2.8932784 -1.4466392 -9896.1704 462016.62 + 90 305.77651 -6.8036184 -6.8431419 4.6512736 -11.494415 2.8953109 -1.4476554 -15675.983 462016.62 + 100 331.58255 -6.8036753 -6.8465344 4.662727 -11.509261 2.897273 -1.4486365 -21675.515 462016.62 +Loop time of 517.206 on 1 procs for 100 steps with 32400 atoms + +Performance: 0.003 ns/day, 7183.417 hours/ns, 0.193 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 114.18 | 114.18 | 114.18 | 0.0 | 22.08 +Neigh | 0.47558 | 0.47558 | 0.47558 | 0.0 | 0.09 +Comm | 0.030611 | 0.030611 | 0.030611 | 0.0 | 0.01 +Output | 0.0024922 | 0.0024922 | 0.0024922 | 0.0 | 0.00 +Modify | 402.51 | 402.51 | 402.51 | 0.0 | 77.82 +Other | | 0.006137 | | | 0.00 + +Nlocal: 32400 ave 32400 max 32400 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 42518 ave 42518 max 42518 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1.85317e+07 ave 1.85317e+07 max 1.85317e+07 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 18531740 +Ave neighs/atom = 571.967 +Neighbor list builds = 1 +Dangerous builds = 0 +Total wall time: 0:09:18 diff --git a/bench/POTENTIALS/log.16Mar18.comb.4 b/bench/POTENTIALS/log.16Mar18.comb.4 new file mode 100644 index 0000000000..d9a7cf8d75 --- /dev/null +++ b/bench/POTENTIALS/log.16Mar18.comb.4 @@ -0,0 +1,94 @@ +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# SiO2 for COMB potential + +units metal +atom_style charge + +read_data data.comb + triclinic box = (0 0 0) to (74.58 74.58 83.064) with tilt (0 0 0) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 32400 atoms + +mass 1 28.0855 +group type1 type 1 +10800 atoms in group type1 +compute charge1 type1 property/atom q +compute q1 type1 reduce ave c_charge1 +mass 2 16.00 +group type2 type 2 +21600 atoms in group type2 +compute charge2 type2 property/atom q +compute q2 type2 reduce ave c_charge2 + +pair_style comb +pair_coeff * * ffield.comb Si O +neighbor 0.5 bin +neigh_modify every 10 delay 0 check yes + +timestep 0.0002 + +thermo_style custom step temp etotal pe evdwl ecoul c_q1 c_q2 press vol +thermo_modify norm yes +velocity all create 300.0 3482028 +fix 1 all nvt temp 300.0 300.0 0.1 +fix 2 all qeq/comb 10 0.001 file fq.out + +thermo 10 +run 100 +Neighbor list info ... + update every 10 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.5 + ghost atom cutoff = 12.5 + binsize = 6.25, bins = 12 12 14 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair comb, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 32.11 | 32.11 | 32.11 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul c_q1 c_q2 Press Volume + 0 300 -6.8032038 -6.8419806 4.6274455 -11.469426 2.8875895 -1.4437947 13386.415 462016.62 + 10 273.21913 -6.8032489 -6.8385642 4.6221303 -11.460695 2.8872353 -1.4436176 13076.442 462016.62 + 20 242.0051 -6.803367 -6.8346477 4.6208311 -11.455479 2.8870176 -1.4435087 12080.423 462016.62 + 30 214.5618 -6.8034588 -6.8311922 4.620067 -11.451259 2.8870575 -1.4435287 10307.876 462016.62 + 40 198.14521 -6.8035174 -6.8291289 4.6202931 -11.449422 2.8874526 -1.4437263 7765.732 462016.62 + 50 197.15561 -6.8035468 -6.8290303 4.6219602 -11.450991 2.8883366 -1.4441683 4432.7134 462016.62 + 60 212.04532 -6.8035584 -6.8309666 4.6260476 -11.457014 2.8896425 -1.4448212 324.71226 462016.62 + 70 239.37999 -6.8035665 -6.8345078 4.6322984 -11.466806 2.8912723 -1.4456361 -4497.0492 462016.62 + 80 272.98301 -6.803583 -6.8388677 4.6404093 -11.479277 2.8932784 -1.4466392 -9896.1704 462016.62 + 90 305.77651 -6.8036184 -6.8431419 4.6512736 -11.494415 2.8953109 -1.4476554 -15675.983 462016.62 + 100 331.58255 -6.8036753 -6.8465344 4.662727 -11.509261 2.897273 -1.4486365 -21675.515 462016.62 +Loop time of 131.437 on 4 procs for 100 steps with 32400 atoms + +Performance: 0.013 ns/day, 1825.518 hours/ns, 0.761 timesteps/s +99.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 28.847 | 28.874 | 28.913 | 0.5 | 21.97 +Neigh | 0.10981 | 0.11084 | 0.11145 | 0.2 | 0.08 +Comm | 0.28924 | 0.32866 | 0.3556 | 4.5 | 0.25 +Output | 0.0010426 | 0.0011656 | 0.0015302 | 0.6 | 0.00 +Modify | 102.12 | 102.12 | 102.12 | 0.0 | 77.69 +Other | | 0.003455 | | | 0.00 + +Nlocal: 8100 ave 8110 max 8090 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Nghost: 20725.2 ave 20772 max 20694 min +Histogram: 1 1 0 0 1 0 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 4.63294e+06 ave 4.63866e+06 max 4.62736e+06 min +Histogram: 1 0 0 0 1 1 0 0 0 1 + +Total # of neighbors = 18531740 +Ave neighs/atom = 571.967 +Neighbor list builds = 1 +Dangerous builds = 0 +Total wall time: 0:02:21 diff --git a/bench/POTENTIALS/log.16Mar18.dpd.1 b/bench/POTENTIALS/log.16Mar18.dpd.1 new file mode 100644 index 0000000000..1f850877aa --- /dev/null +++ b/bench/POTENTIALS/log.16Mar18.dpd.1 @@ -0,0 +1,75 @@ +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# DPD benchmark + +units lj +atom_style atomic +comm_modify mode single vel yes + +lattice fcc 3.0 +Lattice spacing in x,y,z = 1.10064 1.10064 1.10064 +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (22.0128 22.0128 22.0128) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + Time spent = 0.0018332 secs +mass 1 1.0 + +velocity all create 1.0 87287 loop geom + +pair_style dpd 1.0 1.0 928948 +pair_coeff 1 1 25.0 4.5 + +neighbor 0.5 bin +neigh_modify delay 0 every 1 + +fix 1 all nve +timestep 0.04 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.5 + ghost atom cutoff = 1.5 + binsize = 0.75, bins = 30 30 30 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair dpd, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 11.32 | 11.32 | 11.32 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1 3.6872574 0 5.1872105 28.880274 + 100 1.0246036 4.5727353 0 6.1095927 23.859969 +Loop time of 3.09286 on 1 procs for 100 steps with 32000 atoms + +Performance: 111741.340 tau/day, 32.333 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.5326 | 1.5326 | 1.5326 | 0.0 | 49.55 +Neigh | 1.4771 | 1.4771 | 1.4771 | 0.0 | 47.76 +Comm | 0.044292 | 0.044292 | 0.044292 | 0.0 | 1.43 +Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.00 +Modify | 0.022322 | 0.022322 | 0.022322 | 0.0 | 0.72 +Other | | 0.01648 | | | 0.53 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 14981 ave 14981 max 14981 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 660587 ave 660587 max 660587 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 660587 +Ave neighs/atom = 20.6433 +Neighbor list builds = 50 +Dangerous builds = 0 +Total wall time: 0:00:03 diff --git a/bench/POTENTIALS/log.16Mar18.dpd.4 b/bench/POTENTIALS/log.16Mar18.dpd.4 new file mode 100644 index 0000000000..0fce0517c2 --- /dev/null +++ b/bench/POTENTIALS/log.16Mar18.dpd.4 @@ -0,0 +1,75 @@ +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# DPD benchmark + +units lj +atom_style atomic +comm_modify mode single vel yes + +lattice fcc 3.0 +Lattice spacing in x,y,z = 1.10064 1.10064 1.10064 +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (22.0128 22.0128 22.0128) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms + Time spent = 0.000589132 secs +mass 1 1.0 + +velocity all create 1.0 87287 loop geom + +pair_style dpd 1.0 1.0 928948 +pair_coeff 1 1 25.0 4.5 + +neighbor 0.5 bin +neigh_modify delay 0 every 1 + +fix 1 all nve +timestep 0.04 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.5 + ghost atom cutoff = 1.5 + binsize = 0.75, bins = 30 30 30 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair dpd, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.874 | 3.874 | 3.874 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1 3.6872574 0 5.1872105 28.911346 + 100 1.0219182 4.5817845 0 6.1146139 23.803115 +Loop time of 0.83904 on 4 procs for 100 steps with 32000 atoms + +Performance: 411899.440 tau/day, 119.184 timesteps/s +99.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.39605 | 0.40101 | 0.40702 | 0.6 | 47.79 +Neigh | 0.38186 | 0.38494 | 0.38738 | 0.4 | 45.88 +Comm | 0.032073 | 0.039688 | 0.045953 | 2.9 | 4.73 +Output | 4.4823e-05 | 5.4002e-05 | 7.844e-05 | 0.0 | 0.01 +Modify | 0.0056572 | 0.0056887 | 0.0057547 | 0.1 | 0.68 +Other | | 0.007655 | | | 0.91 + +Nlocal: 8000 ave 8014 max 7986 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Nghost: 6744 ave 6764 max 6726 min +Histogram: 1 0 0 1 0 1 0 0 0 1 +Neighs: 165107 ave 166433 max 163419 min +Histogram: 1 0 1 0 0 0 0 0 0 2 + +Total # of neighbors = 660428 +Ave neighs/atom = 20.6384 +Neighbor list builds = 50 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/bench/POTENTIALS/log.16Mar18.eam.1 b/bench/POTENTIALS/log.16Mar18.eam.1 new file mode 100644 index 0000000000..adda19283a --- /dev/null +++ b/bench/POTENTIALS/log.16Mar18.eam.1 @@ -0,0 +1,74 @@ +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# bulk Cu in EAM + +units metal +atom_style atomic + +lattice fcc 3.615 +Lattice spacing in x,y,z = 3.615 3.615 3.615 +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (72.3 72.3 72.3) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + Time spent = 0.00185037 secs + +pair_style eam +pair_coeff 1 1 Cu_u3.eam + +velocity all create 1600.0 376847 loop geom + +neighbor 1.0 bin +neigh_modify delay 5 every 1 + +fix 1 all nve + +timestep 0.005 + +run 100 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.95 + ghost atom cutoff = 5.95 + binsize = 2.975, bins = 25 25 25 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eam, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 16.83 | 16.83 | 16.83 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1600 -113280 0 -106662.09 18703.573 + 100 801.832 -109957.3 0 -106640.77 51322.821 +Loop time of 3.92295 on 1 procs for 100 steps with 32000 atoms + +Performance: 11.012 ns/day, 2.179 hours/ns, 25.491 timesteps/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.3913 | 3.3913 | 3.3913 | 0.0 | 86.45 +Neigh | 0.48107 | 0.48107 | 0.48107 | 0.0 | 12.26 +Comm | 0.01729 | 0.01729 | 0.01729 | 0.0 | 0.44 +Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.00 +Modify | 0.024349 | 0.024349 | 0.024349 | 0.0 | 0.62 +Other | | 0.008847 | | | 0.23 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 19909 ave 19909 max 19909 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.20778e+06 ave 1.20778e+06 max 1.20778e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1207784 +Ave neighs/atom = 37.7433 +Neighbor list builds = 13 +Dangerous builds = 0 +Total wall time: 0:00:03 diff --git a/bench/POTENTIALS/log.16Mar18.eam.4 b/bench/POTENTIALS/log.16Mar18.eam.4 new file mode 100644 index 0000000000..22d83d0867 --- /dev/null +++ b/bench/POTENTIALS/log.16Mar18.eam.4 @@ -0,0 +1,74 @@ +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# bulk Cu in EAM + +units metal +atom_style atomic + +lattice fcc 3.615 +Lattice spacing in x,y,z = 3.615 3.615 3.615 +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (72.3 72.3 72.3) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms + Time spent = 0.000595331 secs + +pair_style eam +pair_coeff 1 1 Cu_u3.eam + +velocity all create 1600.0 376847 loop geom + +neighbor 1.0 bin +neigh_modify delay 5 every 1 + +fix 1 all nve + +timestep 0.005 + +run 100 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.95 + ghost atom cutoff = 5.95 + binsize = 2.975, bins = 25 25 25 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eam, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.381 | 7.381 | 7.381 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1600 -113280 0 -106662.09 18703.573 + 100 801.832 -109957.3 0 -106640.77 51322.821 +Loop time of 1.04497 on 4 procs for 100 steps with 32000 atoms + +Performance: 41.341 ns/day, 0.581 hours/ns, 95.697 timesteps/s +99.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.88513 | 0.88724 | 0.89191 | 0.3 | 84.91 +Neigh | 0.12418 | 0.12458 | 0.12511 | 0.1 | 11.92 +Comm | 0.015654 | 0.020543 | 0.022984 | 2.0 | 1.97 +Output | 4.8637e-05 | 5.8711e-05 | 8.6546e-05 | 0.0 | 0.01 +Modify | 0.0085199 | 0.0085896 | 0.0086446 | 0.1 | 0.82 +Other | | 0.003959 | | | 0.38 + +Nlocal: 8000 ave 8008 max 7993 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Nghost: 9130.25 ave 9138 max 9122 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 301946 ave 302392 max 301360 min +Histogram: 1 0 0 0 1 0 0 0 1 1 + +Total # of neighbors = 1207784 +Ave neighs/atom = 37.7433 +Neighbor list builds = 13 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/bench/POTENTIALS/log.26Jun12.eff.1 b/bench/POTENTIALS/log.16Mar18.eff.1 similarity index 61% rename from bench/POTENTIALS/log.26Jun12.eff.1 rename to bench/POTENTIALS/log.16Mar18.eff.1 index f0416ef593..8174b35127 100644 --- a/bench/POTENTIALS/log.26Jun12.eff.1 +++ b/bench/POTENTIALS/log.16Mar18.eff.1 @@ -1,4 +1,6 @@ -LAMMPS (29 Jun 2012) +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task # eFF benchmark of H plasma units electron @@ -7,15 +9,17 @@ atom_style electron read_data data.eff orthogonal box = (0 0 0) to (41.9118 41.9118 41.9118) 1 by 1 by 1 MPI processor grid + reading atoms ... 32000 atoms + reading velocities ... 32000 velocities pair_style eff/cut 12 -pair_coeff * * +pair_coeff * * neigh_modify one 6000 page 60000 -communicate single vel yes +comm_modify vel yes compute effTemp all temp/eff @@ -26,7 +30,19 @@ thermo_modify temp effTemp fix 1 all nve/eff run 100 -Memory usage per processor = 367.578 Mbytes +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 6000, page size: 60000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 370.9 | 370.9 | 370.9 Mbytes Step TotEng PotEng KinEng Temp Press 0 4046.5854 796.63785 3249.9475 42763.133 4.4764483e+12 5 4046.5854 796.95799 3249.6274 42758.92 4.4728546e+12 @@ -49,13 +65,20 @@ Step TotEng PotEng KinEng Temp Press 90 4046.5857 864.14162 3182.4441 41874.916 4.3868277e+12 95 4046.5857 871.30234 3175.2834 41780.695 4.3805068e+12 100 4046.5858 878.76023 3167.8255 41682.563 4.3740731e+12 -Loop time of 691.429 on 1 procs for 100 steps with 32000 atoms +Loop time of 323.031 on 1 procs for 100 steps with 32000 atoms -Pair time (%) = 690.897 (99.923) -Neigh time (%) = 0 (0) -Comm time (%) = 0.380233 (0.0549924) -Outpt time (%) = 0.00317478 (0.000459162) -Other time (%) = 0.148708 (0.0215073) +Performance: 26.747 fs/day, 0.897 hours/fs, 0.310 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 322.78 | 322.78 | 322.78 | 0.0 | 99.92 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.1876 | 0.1876 | 0.1876 | 0.0 | 0.06 +Output | 0.0027025 | 0.0027025 | 0.0027025 | 0.0 | 0.00 +Modify | 0.032475 | 0.032475 | 0.032475 | 0.0 | 0.01 +Other | | 0.02538 | | | 0.01 Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -68,3 +91,7 @@ Total # of neighbors = 81057159 Ave neighs/atom = 2533.04 Neighbor list builds = 0 Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:05:27 diff --git a/bench/POTENTIALS/log.26Jun12.eff.4 b/bench/POTENTIALS/log.16Mar18.eff.4 similarity index 61% rename from bench/POTENTIALS/log.26Jun12.eff.4 rename to bench/POTENTIALS/log.16Mar18.eff.4 index 8cc431b321..8ed4a797cf 100644 --- a/bench/POTENTIALS/log.26Jun12.eff.4 +++ b/bench/POTENTIALS/log.16Mar18.eff.4 @@ -1,4 +1,6 @@ -LAMMPS (29 Jun 2012) +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task # eFF benchmark of H plasma units electron @@ -7,15 +9,17 @@ atom_style electron read_data data.eff orthogonal box = (0 0 0) to (41.9118 41.9118 41.9118) 1 by 2 by 2 MPI processor grid + reading atoms ... 32000 atoms + reading velocities ... 32000 velocities pair_style eff/cut 12 -pair_coeff * * +pair_coeff * * neigh_modify one 6000 page 60000 -communicate single vel yes +comm_modify vel yes compute effTemp all temp/eff @@ -26,7 +30,19 @@ thermo_modify temp effTemp fix 1 all nve/eff run 100 -Memory usage per processor = 98.5462 Mbytes +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 6000, page size: 60000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 101.4 | 104.8 | 108.3 Mbytes Step TotEng PotEng KinEng Temp Press 0 4046.5854 796.63785 3249.9475 42763.133 4.4764483e+12 5 4046.5854 796.95799 3249.6274 42758.92 4.4728546e+12 @@ -49,13 +65,20 @@ Step TotEng PotEng KinEng Temp Press 90 4046.5857 864.14162 3182.4441 41874.916 4.3868277e+12 95 4046.5857 871.30234 3175.2834 41780.695 4.3805068e+12 100 4046.5858 878.76023 3167.8255 41682.563 4.3740731e+12 -Loop time of 186.181 on 4 procs for 100 steps with 32000 atoms +Loop time of 90.1636 on 4 procs for 100 steps with 32000 atoms -Pair time (%) = 176.315 (94.701) -Neigh time (%) = 0 (0) -Comm time (%) = 9.78075 (5.25336) -Outpt time (%) = 0.00258493 (0.0013884) -Other time (%) = 0.082338 (0.0442248) +Performance: 95.826 fs/day, 0.250 hours/fs, 1.109 timesteps/s +99.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 83.772 | 86.516 | 89.593 | 29.5 | 95.95 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.51677 | 3.5934 | 6.3368 | 144.6 | 3.99 +Output | 0.0012872 | 0.0018208 | 0.0024981 | 1.0 | 0.00 +Modify | 0.017231 | 0.018405 | 0.01983 | 0.8 | 0.02 +Other | | 0.03431 | | | 0.04 Nlocal: 8000 ave 8112 max 7875 min Histogram: 1 1 0 0 0 0 0 0 0 2 @@ -68,3 +91,7 @@ Total # of neighbors = 81057159 Ave neighs/atom = 2533.04 Neighbor list builds = 0 Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:01:31 diff --git a/bench/POTENTIALS/log.16Mar18.eim.1 b/bench/POTENTIALS/log.16Mar18.eim.1 new file mode 100644 index 0000000000..e7908fa22e --- /dev/null +++ b/bench/POTENTIALS/log.16Mar18.eim.1 @@ -0,0 +1,77 @@ +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# EIM benchmark +# if run long enough (e.g. 1M steps), the unstable CsCl form of a NaCl single +# crystal can be annealed to the correct NaCl type of NaCl polycrystals + +units metal +atom_style atomic + +read_data data.eim + orthogonal box = (-0.5 -0.5 -0.5) to (71.58 143.66 71.58) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 32000 atoms + reading velocities ... + 32000 velocities + +pair_style eim +pair_coeff * * Na Cl ffield.eim Na Cl + +neighbor 0.3 bin +neigh_modify delay 0 every 1 + +timestep 0.0005 +thermo_style custom step pe pxx pyy pzz temp + +velocity all create 1400.0 43454 dist gaussian mom yes + +fix int all npt temp 1400.0 1400.0 0.1 aniso 0.0 0.0 0.1 +# anneal in much longer run +#fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.906 + ghost atom cutoff = 7.906 + binsize = 3.953, bins = 19 37 19 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eim, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 17.72 | 17.72 | 17.72 Mbytes +Step PotEng Pxx Pyy Pzz Temp + 0 -90567.58 -117883.6 -118039.81 -117894.07 1400 + 100 -91997.012 -4104.7052 -4138.276 -4145.8936 944.10136 +Loop time of 11.4536 on 1 procs for 100 steps with 32000 atoms + +Performance: 0.377 ns/day, 63.631 hours/ns, 8.731 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 9.8277 | 9.8277 | 9.8277 | 0.0 | 85.80 +Neigh | 1.484 | 1.484 | 1.484 | 0.0 | 12.96 +Comm | 0.028584 | 0.028584 | 0.028584 | 0.0 | 0.25 +Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 +Modify | 0.09791 | 0.09791 | 0.09791 | 0.0 | 0.85 +Other | | 0.0152 | | | 0.13 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 21505 ave 21505 max 21505 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.5839e+06 ave 1.5839e+06 max 1.5839e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1583901 +Ave neighs/atom = 49.4969 +Neighbor list builds = 37 +Dangerous builds = 12 +Total wall time: 0:00:11 diff --git a/bench/POTENTIALS/log.16Mar18.eim.4 b/bench/POTENTIALS/log.16Mar18.eim.4 new file mode 100644 index 0000000000..cb98fb052b --- /dev/null +++ b/bench/POTENTIALS/log.16Mar18.eim.4 @@ -0,0 +1,77 @@ +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# EIM benchmark +# if run long enough (e.g. 1M steps), the unstable CsCl form of a NaCl single +# crystal can be annealed to the correct NaCl type of NaCl polycrystals + +units metal +atom_style atomic + +read_data data.eim + orthogonal box = (-0.5 -0.5 -0.5) to (71.58 143.66 71.58) + 1 by 4 by 1 MPI processor grid + reading atoms ... + 32000 atoms + reading velocities ... + 32000 velocities + +pair_style eim +pair_coeff * * Na Cl ffield.eim Na Cl + +neighbor 0.3 bin +neigh_modify delay 0 every 1 + +timestep 0.0005 +thermo_style custom step pe pxx pyy pzz temp + +velocity all create 1400.0 43454 dist gaussian mom yes + +fix int all npt temp 1400.0 1400.0 0.1 aniso 0.0 0.0 0.1 +# anneal in much longer run +#fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.906 + ghost atom cutoff = 7.906 + binsize = 3.953, bins = 19 37 19 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eim, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.285 | 7.285 | 7.285 Mbytes +Step PotEng Pxx Pyy Pzz Temp + 0 -90567.58 -117883.6 -118039.81 -117894.07 1400 + 100 -91997.012 -4104.7052 -4138.276 -4145.8936 944.10136 +Loop time of 3.12061 on 4 procs for 100 steps with 32000 atoms + +Performance: 1.384 ns/day, 17.337 hours/ns, 32.045 timesteps/s +98.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.6504 | 2.6583 | 2.6685 | 0.5 | 85.18 +Neigh | 0.36996 | 0.37847 | 0.39396 | 1.5 | 12.13 +Comm | 0.037041 | 0.040586 | 0.04504 | 1.4 | 1.30 +Output | 7.081e-05 | 8.75e-05 | 0.00012994 | 0.0 | 0.00 +Modify | 0.029286 | 0.035978 | 0.047942 | 3.9 | 1.15 +Other | | 0.007206 | | | 0.23 + +Nlocal: 8000 ave 8000 max 8000 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 9460.25 ave 9469 max 9449 min +Histogram: 1 0 0 0 0 1 0 1 0 1 +Neighs: 395975 ave 397239 max 394616 min +Histogram: 1 0 0 1 0 0 0 1 0 1 + +Total # of neighbors = 1583901 +Ave neighs/atom = 49.4969 +Neighbor list builds = 37 +Dangerous builds = 12 +Total wall time: 0:00:03 diff --git a/bench/POTENTIALS/log.16Mar18.fene.1 b/bench/POTENTIALS/log.16Mar18.fene.1 new file mode 100644 index 0000000000..212308abd5 --- /dev/null +++ b/bench/POTENTIALS/log.16Mar18.fene.1 @@ -0,0 +1,84 @@ +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# FENE beadspring benchmark + +units lj +atom_style bond +special_bonds fene + +read_data data.fene + orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 32000 atoms + reading velocities ... + 32000 velocities + scanning bonds ... + 1 = max bonds/atom + reading bonds ... + 31680 bonds + 2 = max # of 1-2 neighbors + 2 = max # of special neighbors + +neighbor 0.4 bin +neigh_modify delay 5 every 1 + +bond_style fene +bond_coeff 1 30.0 1.5 1.0 1.0 + +pair_style lj/cut 1.12 +pair_modify shift yes +pair_coeff 1 1 1.0 1.0 1.12 + +fix 1 all nve +fix 2 all langevin 1.0 1.0 10.0 904297 + +timestep 0.012 + +run 100 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.52 + ghost atom cutoff = 1.52 + binsize = 0.76, bins = 45 45 45 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 13.18 | 13.18 | 13.18 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0.97029772 0.44484087 20.494523 22.394765 4.6721833 + 100 0.9729966 0.4361122 20.507698 22.40326 4.6548819 +Loop time of 0.66285 on 1 procs for 100 steps with 32000 atoms + +Performance: 156415.445 tau/day, 150.864 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.13075 | 0.13075 | 0.13075 | 0.0 | 19.73 +Bond | 0.046363 | 0.046363 | 0.046363 | 0.0 | 6.99 +Neigh | 0.3172 | 0.3172 | 0.3172 | 0.0 | 47.85 +Comm | 0.016553 | 0.016553 | 0.016553 | 0.0 | 2.50 +Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 +Modify | 0.14515 | 0.14515 | 0.14515 | 0.0 | 21.90 +Other | | 0.006728 | | | 1.02 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 9493 ave 9493 max 9493 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 155873 ave 155873 max 155873 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 155873 +Ave neighs/atom = 4.87103 +Ave special neighs/atom = 1.98 +Neighbor list builds = 20 +Dangerous builds = 20 +Total wall time: 0:00:00 diff --git a/bench/POTENTIALS/log.16Mar18.fene.4 b/bench/POTENTIALS/log.16Mar18.fene.4 new file mode 100644 index 0000000000..9f03856292 --- /dev/null +++ b/bench/POTENTIALS/log.16Mar18.fene.4 @@ -0,0 +1,84 @@ +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# FENE beadspring benchmark + +units lj +atom_style bond +special_bonds fene + +read_data data.fene + orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 32000 atoms + reading velocities ... + 32000 velocities + scanning bonds ... + 1 = max bonds/atom + reading bonds ... + 31680 bonds + 2 = max # of 1-2 neighbors + 2 = max # of special neighbors + +neighbor 0.4 bin +neigh_modify delay 5 every 1 + +bond_style fene +bond_coeff 1 30.0 1.5 1.0 1.0 + +pair_style lj/cut 1.12 +pair_modify shift yes +pair_coeff 1 1 1.0 1.0 1.12 + +fix 1 all nve +fix 2 all langevin 1.0 1.0 10.0 904297 + +timestep 0.012 + +run 100 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.52 + ghost atom cutoff = 1.52 + binsize = 0.76, bins = 45 45 45 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.605 | 4.605 | 4.606 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0.97029772 0.44484087 20.494523 22.394765 4.6721833 + 100 0.9736748 0.44378481 20.502389 22.40664 4.7809557 +Loop time of 0.184782 on 4 procs for 100 steps with 32000 atoms + +Performance: 561093.346 tau/day, 541.178 timesteps/s +98.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.033747 | 0.034391 | 0.035036 | 0.3 | 18.61 +Bond | 0.012475 | 0.012579 | 0.012812 | 0.1 | 6.81 +Neigh | 0.083916 | 0.083953 | 0.084022 | 0.0 | 45.43 +Comm | 0.012409 | 0.01363 | 0.014534 | 0.7 | 7.38 +Output | 4.1246e-05 | 5.9545e-05 | 0.00010443 | 0.0 | 0.03 +Modify | 0.036675 | 0.037876 | 0.038357 | 0.4 | 20.50 +Other | | 0.002294 | | | 1.24 + +Nlocal: 8000 ave 8023 max 7978 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Nghost: 4158.75 ave 4175 max 4145 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +Neighs: 38940 ave 39184 max 38640 min +Histogram: 1 0 0 0 0 1 1 0 0 1 + +Total # of neighbors = 155760 +Ave neighs/atom = 4.8675 +Ave special neighs/atom = 1.98 +Neighbor list builds = 20 +Dangerous builds = 20 +Total wall time: 0:00:00 diff --git a/bench/POTENTIALS/log.26Jun12.gb.1 b/bench/POTENTIALS/log.16Mar18.gb.1 similarity index 57% rename from bench/POTENTIALS/log.26Jun12.gb.1 rename to bench/POTENTIALS/log.16Mar18.gb.1 index a2be2860b8..c8a804a9bc 100644 --- a/bench/POTENTIALS/log.26Jun12.gb.1 +++ b/bench/POTENTIALS/log.16Mar18.gb.1 @@ -1,4 +1,6 @@ -LAMMPS (30 Jun 2012) +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task # Gay-Berne benchmark # biaxial ellipsoid mesogens in isotropic phase # shape: 2 1.5 1 @@ -18,7 +20,9 @@ atom_style ellipsoid read_data data.gb orthogonal box = (2.19575 2.19575 2.19575) to (50.8124 50.8124 50.8124) 1 by 1 by 1 MPI processor grid + reading atoms ... 32768 atoms + reading velocities ... 32768 velocities 32768 ellipsoids @@ -47,7 +51,19 @@ thermo 20 fix 1 all npt/asphere temp 2.4 2.4 0.2 iso 8.0 8.0 0.2 run 100 -Memory usage per processor = 26.9944 Mbytes +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.8 + ghost atom cutoff = 4.8 + binsize = 2.4, bins = 21 21 21 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair gayberne, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 28.91 | 28.91 | 28.91 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 2.4 0.50438568 0 4.1042758 6.7818168 114909.09 20 2.7357818 0.26045557 0 4.364003 6.8299368 111715.16 @@ -55,13 +71,20 @@ Step Temp E_pair E_mol TotEng Press Volume 60 2.9820039 0.19733812 0 4.6702075 7.1507065 108393.77 80 3.0148529 0.15114819 0 4.6732895 7.1699502 107672.24 100 3.0206703 0.10567623 0 4.6365433 7.154345 107184.83 -Loop time of 72.0749 on 1 procs for 100 steps with 32768 atoms +Loop time of 43.7894 on 1 procs for 100 steps with 32768 atoms -Pair time (%) = 70.3565 (97.6157) -Neigh time (%) = 0.493162 (0.684236) -Comm time (%) = 0.132031 (0.183186) -Outpt time (%) = 0.000532866 (0.000739322) -Other time (%) = 1.09272 (1.5161) +Performance: 394.616 tau/day, 2.284 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 42.881 | 42.881 | 42.881 | 0.0 | 97.93 +Neigh | 0.35071 | 0.35071 | 0.35071 | 0.0 | 0.80 +Comm | 0.065153 | 0.065153 | 0.065153 | 0.0 | 0.15 +Output | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.00 +Modify | 0.47852 | 0.47852 | 0.47852 | 0.0 | 1.09 +Other | | 0.01337 | | | 0.03 Nlocal: 32768 ave 32768 max 32768 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -74,3 +97,7 @@ Total # of neighbors = 2304332 Ave neighs/atom = 70.3226 Neighbor list builds = 6 Dangerous builds = 3 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:44 diff --git a/bench/POTENTIALS/log.26Jun12.gb.4 b/bench/POTENTIALS/log.16Mar18.gb.4 similarity index 57% rename from bench/POTENTIALS/log.26Jun12.gb.4 rename to bench/POTENTIALS/log.16Mar18.gb.4 index 9bfece533f..ea75e7c94b 100644 --- a/bench/POTENTIALS/log.26Jun12.gb.4 +++ b/bench/POTENTIALS/log.16Mar18.gb.4 @@ -1,4 +1,6 @@ -LAMMPS (30 Jun 2012) +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task # Gay-Berne benchmark # biaxial ellipsoid mesogens in isotropic phase # shape: 2 1.5 1 @@ -18,7 +20,9 @@ atom_style ellipsoid read_data data.gb orthogonal box = (2.19575 2.19575 2.19575) to (50.8124 50.8124 50.8124) 1 by 2 by 2 MPI processor grid + reading atoms ... 32768 atoms + reading velocities ... 32768 velocities 32768 ellipsoids @@ -47,7 +51,19 @@ thermo 20 fix 1 all npt/asphere temp 2.4 2.4 0.2 iso 8.0 8.0 0.2 run 100 -Memory usage per processor = 10.6989 Mbytes +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.8 + ghost atom cutoff = 4.8 + binsize = 2.4, bins = 21 21 21 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair gayberne, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 11.78 | 11.78 | 11.78 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 2.4 0.50438568 0 4.1042758 6.7818168 114909.09 20 2.7357818 0.26045557 0 4.364003 6.8299368 111715.16 @@ -55,13 +71,20 @@ Step Temp E_pair E_mol TotEng Press Volume 60 2.9820039 0.19733812 0 4.6702075 7.1507065 108393.77 80 3.0148529 0.15114819 0 4.6732895 7.1699502 107672.24 100 3.0206703 0.10567623 0 4.6365433 7.154345 107184.83 -Loop time of 19.8423 on 4 procs for 100 steps with 32768 atoms +Loop time of 11.3124 on 4 procs for 100 steps with 32768 atoms -Pair time (%) = 18.0297 (90.865) -Neigh time (%) = 0.126858 (0.639331) -Comm time (%) = 1.38594 (6.98475) -Outpt time (%) = 0.000399113 (0.00201142) -Other time (%) = 0.299395 (1.50887) +Performance: 1527.522 tau/day, 8.840 timesteps/s +99.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 10.778 | 10.849 | 10.934 | 2.0 | 95.90 +Neigh | 0.088265 | 0.08871 | 0.089238 | 0.1 | 0.78 +Comm | 0.1384 | 0.22518 | 0.29662 | 14.1 | 1.99 +Output | 0.00020599 | 0.00024837 | 0.00036836 | 0.0 | 0.00 +Modify | 0.13828 | 0.13899 | 0.13984 | 0.2 | 1.23 +Other | | 0.01053 | | | 0.09 Nlocal: 8192 ave 8215 max 8166 min Histogram: 1 1 0 0 0 0 0 0 0 2 @@ -74,3 +97,7 @@ Total # of neighbors = 2304332 Ave neighs/atom = 70.3226 Neighbor list builds = 6 Dangerous builds = 3 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:11 diff --git a/bench/POTENTIALS/log.16Mar18.granular.1 b/bench/POTENTIALS/log.16Mar18.granular.1 new file mode 100644 index 0000000000..eb0a2f72f5 --- /dev/null +++ b/bench/POTENTIALS/log.16Mar18.granular.1 @@ -0,0 +1,85 @@ +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# granular chute flow + +units lj +atom_style sphere +boundary p p fs +newton off +comm_modify vel yes + +read_data data.granular + orthogonal box = (0 0 0) to (40 20 37.2886) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 32000 atoms + reading velocities ... + 32000 velocities + +pair_style gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 0 +pair_coeff * * + +neighbor 0.1 bin +neigh_modify delay 5 every 1 + +timestep 0.0001 + +group bottom type 2 +912 atoms in group bottom +group active subtract all bottom +31088 atoms in group active +neigh_modify exclude group bottom bottom + +fix 1 all gravity 1.0 chute 26.0 +fix 2 bottom freeze +fix 3 active nve/sphere + +compute 1 all erotate/sphere +thermo_style custom step atoms ke c_1 vol +thermo_modify norm no + +run 100 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.1 + ghost atom cutoff = 1.1 + binsize = 0.55, bins = 73 37 68 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair gran/hooke/history, perpetual + attributes: half, newton off, size, history + pair build: half/size/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard +Per MPI rank memory allocation (min/avg/max) = 23.36 | 23.36 | 23.36 Mbytes +Step Atoms KinEng c_1 Volume + 0 32000 784139.13 1601.1263 29833.783 + 100 32000 784292.08 1571.0968 29834.707 +Loop time of 0.292816 on 1 procs for 100 steps with 32000 atoms + +Performance: 2950.657 tau/day, 341.511 timesteps/s +99.3% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.17449 | 0.17449 | 0.17449 | 0.0 | 59.59 +Neigh | 0.031927 | 0.031927 | 0.031927 | 0.0 | 10.90 +Comm | 0.010195 | 0.010195 | 0.010195 | 0.0 | 3.48 +Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.07 +Modify | 0.064463 | 0.064463 | 0.064463 | 0.0 | 22.01 +Other | | 0.01155 | | | 3.94 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 5463 ave 5463 max 5463 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 115133 ave 115133 max 115133 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 115133 +Ave neighs/atom = 3.59791 +Neighbor list builds = 2 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/bench/POTENTIALS/log.16Mar18.granular.4 b/bench/POTENTIALS/log.16Mar18.granular.4 new file mode 100644 index 0000000000..66981665fd --- /dev/null +++ b/bench/POTENTIALS/log.16Mar18.granular.4 @@ -0,0 +1,85 @@ +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# granular chute flow + +units lj +atom_style sphere +boundary p p fs +newton off +comm_modify vel yes + +read_data data.granular + orthogonal box = (0 0 0) to (40 20 37.2886) + 2 by 1 by 2 MPI processor grid + reading atoms ... + 32000 atoms + reading velocities ... + 32000 velocities + +pair_style gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 0 +pair_coeff * * + +neighbor 0.1 bin +neigh_modify delay 5 every 1 + +timestep 0.0001 + +group bottom type 2 +912 atoms in group bottom +group active subtract all bottom +31088 atoms in group active +neigh_modify exclude group bottom bottom + +fix 1 all gravity 1.0 chute 26.0 +fix 2 bottom freeze +fix 3 active nve/sphere + +compute 1 all erotate/sphere +thermo_style custom step atoms ke c_1 vol +thermo_modify norm no + +run 100 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.1 + ghost atom cutoff = 1.1 + binsize = 0.55, bins = 73 37 68 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair gran/hooke/history, perpetual + attributes: half, newton off, size, history + pair build: half/size/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard +Per MPI rank memory allocation (min/avg/max) = 10.41 | 10.42 | 10.42 Mbytes +Step Atoms KinEng c_1 Volume + 0 32000 784139.13 1601.1263 29833.783 + 100 32000 784292.08 1571.0968 29834.707 +Loop time of 0.0903978 on 4 procs for 100 steps with 32000 atoms + +Performance: 9557.751 tau/day, 1106.221 timesteps/s +98.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.046331 | 0.049088 | 0.052195 | 1.2 | 54.30 +Neigh | 0.0090401 | 0.0091327 | 0.0091863 | 0.1 | 10.10 +Comm | 0.0073855 | 0.0080023 | 0.0086699 | 0.6 | 8.85 +Output | 7.1049e-05 | 0.00010067 | 0.00012088 | 0.0 | 0.11 +Modify | 0.017226 | 0.017449 | 0.01803 | 0.3 | 19.30 +Other | | 0.006625 | | | 7.33 + +Nlocal: 8000 ave 8008 max 7992 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 2439 ave 2450 max 2428 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 29500.5 ave 30488 max 28513 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 118002 +Ave neighs/atom = 3.68756 +Neighbor list builds = 2 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/bench/POTENTIALS/log.16Mar18.lj.1 b/bench/POTENTIALS/log.16Mar18.lj.1 new file mode 100644 index 0000000000..3de5ec0b2d --- /dev/null +++ b/bench/POTENTIALS/log.16Mar18.lj.1 @@ -0,0 +1,73 @@ +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# 3d Lennard-Jones melt + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + Time spent = 0.00183916 secs +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 5 every 1 + +fix 1 all nve + +run 100 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 24 24 24 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 15.82 | 15.82 | 15.82 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.44 -6.7733681 0 -4.6134356 -5.0197073 + 100 0.75745998 -5.7584998 0 -4.6223453 0.20729996 +Loop time of 1.721 on 1 procs for 100 steps with 32000 atoms + +Performance: 25101.720 tau/day, 58.106 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.2551 | 1.2551 | 1.2551 | 0.0 | 72.93 +Neigh | 0.41825 | 0.41825 | 0.41825 | 0.0 | 24.30 +Comm | 0.015347 | 0.015347 | 0.015347 | 0.0 | 0.89 +Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 +Modify | 0.023436 | 0.023436 | 0.023436 | 0.0 | 1.36 +Other | | 0.008766 | | | 0.51 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 19669 ave 19669 max 19669 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.20318e+06 ave 1.20318e+06 max 1.20318e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1203176 +Ave neighs/atom = 37.5992 +Neighbor list builds = 11 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/bench/POTENTIALS/log.16Mar18.lj.4 b/bench/POTENTIALS/log.16Mar18.lj.4 new file mode 100644 index 0000000000..6f2d808ae5 --- /dev/null +++ b/bench/POTENTIALS/log.16Mar18.lj.4 @@ -0,0 +1,73 @@ +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# 3d Lennard-Jones melt + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms + Time spent = 0.000587225 secs +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 5 every 1 + +fix 1 all nve + +run 100 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 24 24 24 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.88 | 6.88 | 6.88 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.44 -6.7733681 0 -4.6134356 -5.0197073 + 100 0.75745998 -5.7584998 0 -4.6223453 0.20729996 +Loop time of 0.469936 on 4 procs for 100 steps with 32000 atoms + +Performance: 91927.316 tau/day, 212.795 timesteps/s +99.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.32713 | 0.32917 | 0.33317 | 0.4 | 70.05 +Neigh | 0.10836 | 0.10931 | 0.11007 | 0.2 | 23.26 +Comm | 0.015526 | 0.020355 | 0.022399 | 2.0 | 4.33 +Output | 4.2439e-05 | 5.8353e-05 | 0.00010061 | 0.0 | 0.01 +Modify | 0.0071156 | 0.0072448 | 0.007309 | 0.1 | 1.54 +Other | | 0.003793 | | | 0.81 + +Nlocal: 8000 ave 8041 max 7958 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 9011 ave 9065 max 8961 min +Histogram: 1 1 0 0 0 0 0 1 0 1 +Neighs: 300794 ave 304843 max 297317 min +Histogram: 1 0 0 1 1 0 0 0 0 1 + +Total # of neighbors = 1203176 +Ave neighs/atom = 37.5992 +Neighbor list builds = 11 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/bench/POTENTIALS/log.16Mar18.meam.1 b/bench/POTENTIALS/log.16Mar18.meam.1 new file mode 100644 index 0000000000..84100079be --- /dev/null +++ b/bench/POTENTIALS/log.16Mar18.meam.1 @@ -0,0 +1,84 @@ +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# bulk Ni in MEAM + +units metal +atom_style atomic + +lattice fcc 3.52 +Lattice spacing in x,y,z = 3.52 3.52 3.52 +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (70.4 70.4 70.4) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + Time spent = 0.00186539 secs + +pair_style meam +WARNING: The pair_style meam command is unsupported. Please use pair_style meam/c instead (../pair_meam.cpp:51) +pair_coeff * * library.meam Ni4 Ni.meam Ni4 + +velocity all create 1600.0 376847 loop geom + +neighbor 1.0 bin +neigh_modify delay 5 every 1 + +fix 1 all nve + +timestep 0.005 +thermo 50 + +run 100 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5 + ghost atom cutoff = 5 + binsize = 2.5, bins = 29 29 29 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 55.91 | 55.91 | 55.91 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1600 -142400 0 -135782.09 20259.18 + 50 885.10702 -139411.51 0 -135750.54 32425.433 + 100 895.5097 -139454.3 0 -135750.3 31804.187 +Loop time of 30.6278 on 1 procs for 100 steps with 32000 atoms + +Performance: 1.410 ns/day, 17.015 hours/ns, 3.265 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 30.088 | 30.088 | 30.088 | 0.0 | 98.24 +Neigh | 0.48914 | 0.48914 | 0.48914 | 0.0 | 1.60 +Comm | 0.015916 | 0.015916 | 0.015916 | 0.0 | 0.05 +Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.00 +Modify | 0.025481 | 0.025481 | 0.025481 | 0.0 | 0.08 +Other | | 0.009055 | | | 0.03 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 13576 ave 13576 max 13576 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 780360 ave 780360 max 780360 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1.56072e+06 ave 1.56072e+06 max 1.56072e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1560720 +Ave neighs/atom = 48.7725 +Neighbor list builds = 8 +Dangerous builds = 0 +Total wall time: 0:00:30 diff --git a/bench/POTENTIALS/log.16Mar18.meam.4 b/bench/POTENTIALS/log.16Mar18.meam.4 new file mode 100644 index 0000000000..443551ccda --- /dev/null +++ b/bench/POTENTIALS/log.16Mar18.meam.4 @@ -0,0 +1,84 @@ +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# bulk Ni in MEAM + +units metal +atom_style atomic + +lattice fcc 3.52 +Lattice spacing in x,y,z = 3.52 3.52 3.52 +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (70.4 70.4 70.4) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms + Time spent = 0.000587463 secs + +pair_style meam +WARNING: The pair_style meam command is unsupported. Please use pair_style meam/c instead (../pair_meam.cpp:51) +pair_coeff * * library.meam Ni4 Ni.meam Ni4 + +velocity all create 1600.0 376847 loop geom + +neighbor 1.0 bin +neigh_modify delay 5 every 1 + +fix 1 all nve + +timestep 0.005 +thermo 50 + +run 100 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5 + ghost atom cutoff = 5 + binsize = 2.5, bins = 29 29 29 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 17.41 | 17.41 | 17.41 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1600 -142400 0 -135782.09 20259.18 + 50 885.10702 -139411.51 0 -135750.54 32425.433 + 100 895.5097 -139454.3 0 -135750.3 31804.187 +Loop time of 8.21941 on 4 procs for 100 steps with 32000 atoms + +Performance: 5.256 ns/day, 4.566 hours/ns, 12.166 timesteps/s +99.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 8.0277 | 8.0384 | 8.0504 | 0.3 | 97.80 +Neigh | 0.12555 | 0.12645 | 0.12713 | 0.2 | 1.54 +Comm | 0.024279 | 0.036776 | 0.048389 | 4.5 | 0.45 +Output | 9.4414e-05 | 0.00011903 | 0.00018597 | 0.0 | 0.00 +Modify | 0.01252 | 0.012608 | 0.012795 | 0.1 | 0.15 +Other | | 0.005028 | | | 0.06 + +Nlocal: 8000 ave 8045 max 7947 min +Histogram: 1 0 0 1 0 0 0 1 0 1 +Nghost: 6066.75 ave 6120 max 6021 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +Neighs: 195090 ave 196403 max 193697 min +Histogram: 1 0 0 1 0 0 0 1 0 1 +FullNghs: 390180 ave 392616 max 387490 min +Histogram: 1 0 0 1 0 0 0 1 0 1 + +Total # of neighbors = 1560720 +Ave neighs/atom = 48.7725 +Neighbor list builds = 8 +Dangerous builds = 0 +Total wall time: 0:00:08 diff --git a/bench/POTENTIALS/log.16Mar18.meamc.1 b/bench/POTENTIALS/log.16Mar18.meamc.1 new file mode 100644 index 0000000000..6570227b96 --- /dev/null +++ b/bench/POTENTIALS/log.16Mar18.meamc.1 @@ -0,0 +1,83 @@ +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# bulk Ni in MEAM + +units metal +atom_style atomic + +lattice fcc 3.52 +Lattice spacing in x,y,z = 3.52 3.52 3.52 +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (70.4 70.4 70.4) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + Time spent = 0.00184226 secs + +pair_style meam/c +pair_coeff * * library.meam Ni4 Ni.meam Ni4 + +velocity all create 1600.0 376847 loop geom + +neighbor 1.0 bin +neigh_modify delay 5 every 1 + +fix 1 all nve + +timestep 0.005 +thermo 50 + +run 100 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5 + ghost atom cutoff = 5 + binsize = 2.5, bins = 29 29 29 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/c, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/c, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 55.91 | 55.91 | 55.91 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1600 -142400 0 -135782.09 20259.18 + 50 885.10702 -139411.51 0 -135750.54 32425.431 + 100 895.50973 -139454.3 0 -135750.3 31804.185 +Loop time of 22.9343 on 1 procs for 100 steps with 32000 atoms + +Performance: 1.884 ns/day, 12.741 hours/ns, 4.360 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 22.397 | 22.397 | 22.397 | 0.0 | 97.66 +Neigh | 0.48781 | 0.48781 | 0.48781 | 0.0 | 2.13 +Comm | 0.013967 | 0.013967 | 0.013967 | 0.0 | 0.06 +Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 +Modify | 0.025412 | 0.025412 | 0.025412 | 0.0 | 0.11 +Other | | 0.009448 | | | 0.04 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 13576 ave 13576 max 13576 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 780360 ave 780360 max 780360 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1.56072e+06 ave 1.56072e+06 max 1.56072e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1560720 +Ave neighs/atom = 48.7725 +Neighbor list builds = 8 +Dangerous builds = 0 +Total wall time: 0:00:23 diff --git a/bench/POTENTIALS/log.16Mar18.meamc.4 b/bench/POTENTIALS/log.16Mar18.meamc.4 new file mode 100644 index 0000000000..c33c0d2002 --- /dev/null +++ b/bench/POTENTIALS/log.16Mar18.meamc.4 @@ -0,0 +1,83 @@ +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# bulk Ni in MEAM + +units metal +atom_style atomic + +lattice fcc 3.52 +Lattice spacing in x,y,z = 3.52 3.52 3.52 +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (70.4 70.4 70.4) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms + Time spent = 0.00058651 secs + +pair_style meam/c +pair_coeff * * library.meam Ni4 Ni.meam Ni4 + +velocity all create 1600.0 376847 loop geom + +neighbor 1.0 bin +neigh_modify delay 5 every 1 + +fix 1 all nve + +timestep 0.005 +thermo 50 + +run 100 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5 + ghost atom cutoff = 5 + binsize = 2.5, bins = 29 29 29 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/c, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/c, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 17.41 | 17.41 | 17.41 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1600 -142400 0 -135782.09 20259.18 + 50 885.10702 -139411.51 0 -135750.54 32425.431 + 100 895.50973 -139454.3 0 -135750.3 31804.185 +Loop time of 6.45947 on 4 procs for 100 steps with 32000 atoms + +Performance: 6.688 ns/day, 3.589 hours/ns, 15.481 timesteps/s +98.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 6.22 | 6.2385 | 6.265 | 0.7 | 96.58 +Neigh | 0.12657 | 0.12691 | 0.12721 | 0.1 | 1.96 +Comm | 0.052339 | 0.07915 | 0.097897 | 5.9 | 1.23 +Output | 9.7752e-05 | 0.0001151 | 0.00016594 | 0.0 | 0.00 +Modify | 0.010194 | 0.010291 | 0.010442 | 0.1 | 0.16 +Other | | 0.004529 | | | 0.07 + +Nlocal: 8000 ave 8045 max 7947 min +Histogram: 1 0 0 1 0 0 0 1 0 1 +Nghost: 6066.75 ave 6120 max 6021 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +Neighs: 195090 ave 196403 max 193697 min +Histogram: 1 0 0 1 0 0 0 1 0 1 +FullNghs: 390180 ave 392616 max 387490 min +Histogram: 1 0 0 1 0 0 0 1 0 1 + +Total # of neighbors = 1560720 +Ave neighs/atom = 48.7725 +Neighbor list builds = 8 +Dangerous builds = 0 +Total wall time: 0:00:06 diff --git a/bench/POTENTIALS/log.16Mar18.peri.1 b/bench/POTENTIALS/log.16Mar18.peri.1 new file mode 100644 index 0000000000..810e3db23f --- /dev/null +++ b/bench/POTENTIALS/log.16Mar18.peri.1 @@ -0,0 +1,217 @@ +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# Crack growth in notched 3D Peridynamic block + +# Mesh spacing +variable h equal 5.00e-4 +# Peridynamic horizon +variable delta equal 3.0*${h} +variable delta equal 3.0*0.0005 +# Height of plate (meters) +variable height equal 31.5*${h} +variable height equal 31.5*0.0005 +# Width of plate (meters) +variable width equal 39.5*${h} +variable width equal 39.5*0.0005 +# Thickness of plate (meters) +variable depth equal 24.5*${h} +variable depth equal 24.5*0.0005 +# Height of notch +variable crackheight equal 10*${h} +variable crackheight equal 10*0.0005 +# Density of plate +variable mydensity equal 2440.0 +# Elastic modulus of material +variable myE equal 72.0e9 +# Strain energy release rate at branching +variable myG equal 135.0 +# constant, but define it as a variable here +variable pi equal 3.14159265358979323846 + +units si +boundary s s s +atom_style peri +atom_modify map array +variable myskin equal 2.0*${h} +variable myskin equal 2.0*0.0005 +neighbor ${myskin} bin +neighbor 0.001 bin + +lattice sc $h +lattice sc 0.0005 +Lattice spacing in x,y,z = 0.0005 0.0005 0.0005 +variable myxmin equal 0.0 +variable myxmax equal ${width} +variable myxmax equal 0.01975 +variable myymin equal 0.0 +variable myymax equal ${height} +variable myymax equal 0.01575 +variable myzmin equal 0.0 +variable myzmax equal ${depth} +variable myzmax equal 0.01225 +region plate block ${myxmin} ${myxmax} ${myymin} ${myymax} ${myzmin} ${myzmax} units box +region plate block 0 ${myxmax} ${myymin} ${myymax} ${myzmin} ${myzmax} units box +region plate block 0 0.01975 ${myymin} ${myymax} ${myzmin} ${myzmax} units box +region plate block 0 0.01975 0 ${myymax} ${myzmin} ${myzmax} units box +region plate block 0 0.01975 0 0.01575 ${myzmin} ${myzmax} units box +region plate block 0 0.01975 0 0.01575 0 ${myzmax} units box +region plate block 0 0.01975 0 0.01575 0 0.01225 units box +create_box 3 plate +Created orthogonal box = (0 0 0) to (0.01975 0.01575 0.01225) + 1 by 1 by 1 MPI processor grid +create_atoms 1 region plate +Created 32000 atoms + Time spent = 0.00362897 secs + + +pair_style peri/pmb +variable myk equal (2.0/3.0)*${myE} +variable myk equal (2.0/3.0)*72000000000 + +variable myc equal ((18.0*${myk})/(${pi}*(${delta}^4))) +variable myc equal ((18.0*48000000000)/(${pi}*(${delta}^4))) +variable myc equal ((18.0*48000000000)/(3.14159265358979*(${delta}^4))) +variable myc equal ((18.0*48000000000)/(3.14159265358979*(0.0015^4))) +variable mydelta equal (${delta}+(${delta}/100.0)) +variable mydelta equal (0.0015+(${delta}/100.0)) +variable mydelta equal (0.0015+(0.0015/100.0)) +variable mys0 equal sqrt((5.0*${myG})/(9.0*${myk}*${delta})) +variable mys0 equal sqrt((5.0*135)/(9.0*${myk}*${delta})) +variable mys0 equal sqrt((5.0*135)/(9.0*48000000000*${delta})) +variable mys0 equal sqrt((5.0*135)/(9.0*48000000000*0.0015)) + +variable tmpvar1 equal ${myymax}-${crackheight} +variable tmpvar1 equal 0.01575-${crackheight} +variable tmpvar1 equal 0.01575-0.005 +variable tmpvar2 equal 0.5*${width} +variable tmpvar2 equal 0.5*0.01975 + +region topleft block 0.0 ${tmpvar2} ${tmpvar1} ${myymax} ${myzmin} ${myzmax} units box +region topleft block 0.0 0.009875 ${tmpvar1} ${myymax} ${myzmin} ${myzmax} units box +region topleft block 0.0 0.009875 0.01075 ${myymax} ${myzmin} ${myzmax} units box +region topleft block 0.0 0.009875 0.01075 0.01575 ${myzmin} ${myzmax} units box +region topleft block 0.0 0.009875 0.01075 0.01575 0 ${myzmax} units box +region topleft block 0.0 0.009875 0.01075 0.01575 0 0.01225 units box +region topright block ${tmpvar2} ${myxmax} ${tmpvar1} ${myymax} ${myzmin} ${myzmax} units box +region topright block 0.009875 ${myxmax} ${tmpvar1} ${myymax} ${myzmin} ${myzmax} units box +region topright block 0.009875 0.01975 ${tmpvar1} ${myymax} ${myzmin} ${myzmax} units box +region topright block 0.009875 0.01975 0.01075 ${myymax} ${myzmin} ${myzmax} units box +region topright block 0.009875 0.01975 0.01075 0.01575 ${myzmin} ${myzmax} units box +region topright block 0.009875 0.01975 0.01075 0.01575 0 ${myzmax} units box +region topright block 0.009875 0.01975 0.01075 0.01575 0 0.01225 units box +set region topleft type 2 + 5000 settings made for type +set region topright type 3 + 5000 settings made for type +pair_coeff 1 1 ${myc} ${mydelta} ${mys0} 0.0 +pair_coeff 1 1 5.43248872420337e+22 ${mydelta} ${mys0} 0.0 +pair_coeff 1 1 5.43248872420337e+22 0.001515 ${mys0} 0.0 +pair_coeff 1 1 5.43248872420337e+22 0.001515 0.00102062072615966 0.0 +pair_coeff 2 2 ${myc} ${mydelta} ${mys0} 0.0 +pair_coeff 2 2 5.43248872420337e+22 ${mydelta} ${mys0} 0.0 +pair_coeff 2 2 5.43248872420337e+22 0.001515 ${mys0} 0.0 +pair_coeff 2 2 5.43248872420337e+22 0.001515 0.00102062072615966 0.0 +pair_coeff 3 3 ${myc} ${mydelta} ${mys0} 0.0 +pair_coeff 3 3 5.43248872420337e+22 ${mydelta} ${mys0} 0.0 +pair_coeff 3 3 5.43248872420337e+22 0.001515 ${mys0} 0.0 +pair_coeff 3 3 5.43248872420337e+22 0.001515 0.00102062072615966 0.0 +pair_coeff 2 3 ${myc} 0.0 ${mys0} 0.0 +pair_coeff 2 3 5.43248872420337e+22 0.0 ${mys0} 0.0 +pair_coeff 2 3 5.43248872420337e+22 0.0 0.00102062072615966 0.0 +pair_coeff 1 2 ${myc} ${mydelta} ${mys0} 0.0 +pair_coeff 1 2 5.43248872420337e+22 ${mydelta} ${mys0} 0.0 +pair_coeff 1 2 5.43248872420337e+22 0.001515 ${mys0} 0.0 +pair_coeff 1 2 5.43248872420337e+22 0.001515 0.00102062072615966 0.0 +pair_coeff 1 3 ${myc} ${mydelta} ${mys0} 0.0 +pair_coeff 1 3 5.43248872420337e+22 ${mydelta} ${mys0} 0.0 +pair_coeff 1 3 5.43248872420337e+22 0.001515 ${mys0} 0.0 +pair_coeff 1 3 5.43248872420337e+22 0.001515 0.00102062072615966 0.0 +set group all density ${mydensity} +set group all density 2440 + 32000 settings made for density +variable myvolume equal ($h)^3 +variable myvolume equal (0.0005)^3 +set group all volume ${myvolume} +set group all volume 1.25e-10 + 32000 settings made for volume + +velocity all set 0.0 0.0 0.0 sum no units box + +fix F1 all nve + +compute C1 all damage/atom + +velocity all ramp vx -10.0 10.0 x ${myxmin} ${myxmax} units box +velocity all ramp vx -10.0 10.0 x 0 ${myxmax} units box +velocity all ramp vx -10.0 10.0 x 0 0.01975 units box + +variable mystep equal 0.8*sqrt((2.0*${mydensity})/(512*(${myc}/$h)*${myvolume})) +variable mystep equal 0.8*sqrt((2.0*2440)/(512*(${myc}/$h)*${myvolume})) +variable mystep equal 0.8*sqrt((2.0*2440)/(512*(5.43248872420337e+22/$h)*${myvolume})) +variable mystep equal 0.8*sqrt((2.0*2440)/(512*(5.43248872420337e+22/0.0005)*${myvolume})) +variable mystep equal 0.8*sqrt((2.0*2440)/(512*(5.43248872420337e+22/0.0005)*1.25e-10)) +timestep ${mystep} +timestep 2.11931492396226e-08 +thermo 20 + +run 100 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 0.002515 + ghost atom cutoff = 0.002515 + binsize = 0.0012575, bins = 16 13 10 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair peri/pmb, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) fix PERI_NEIGH, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Peridynamic bonds: + total # of bonds = 3457032 + bonds/atom = 108.032 +Per MPI rank memory allocation (min/avg/max) = 133.6 | 133.6 | 133.6 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 2.0134233e+27 0 0 1.3342785e+09 2.4509971e+14 3.6292128e-06 + 20 1.7695805e+27 1.6163291e+08 0 1.3343188e+09 2.1541601e+14 3.6292128e-06 + 40 1.3041477e+27 4.6848143e+08 0 1.332729e+09 1.5875756e+14 3.6292128e-06 + 60 9.8975313e+26 5.7284448e+08 0 1.2287455e+09 1.2048543e+14 3.6292128e-06 + 80 9.3888573e+26 4.0928092e+08 0 1.0314725e+09 1.1429321e+14 3.6292128e-06 + 100 8.3930314e+26 3.8522361e+08 0 9.4142265e+08 1.0217075e+14 3.6292128e-06 +Loop time of 11.0398 on 1 procs for 100 steps with 32000 atoms + +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 11.005 | 11.005 | 11.005 | 0.0 | 99.68 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 +Output | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.01 +Modify | 0.0256 | 0.0256 | 0.0256 | 0.0 | 0.23 +Other | | 0.008592 | | | 0.08 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 6.74442e+06 ave 6.74442e+06 max 6.74442e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1.34888e+07 ave 1.34888e+07 max 1.34888e+07 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13488836 +Ave neighs/atom = 421.526 +Neighbor list builds = 0 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:11 diff --git a/bench/POTENTIALS/log.16Mar18.peri.4 b/bench/POTENTIALS/log.16Mar18.peri.4 new file mode 100644 index 0000000000..65998efc4a --- /dev/null +++ b/bench/POTENTIALS/log.16Mar18.peri.4 @@ -0,0 +1,217 @@ +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# Crack growth in notched 3D Peridynamic block + +# Mesh spacing +variable h equal 5.00e-4 +# Peridynamic horizon +variable delta equal 3.0*${h} +variable delta equal 3.0*0.0005 +# Height of plate (meters) +variable height equal 31.5*${h} +variable height equal 31.5*0.0005 +# Width of plate (meters) +variable width equal 39.5*${h} +variable width equal 39.5*0.0005 +# Thickness of plate (meters) +variable depth equal 24.5*${h} +variable depth equal 24.5*0.0005 +# Height of notch +variable crackheight equal 10*${h} +variable crackheight equal 10*0.0005 +# Density of plate +variable mydensity equal 2440.0 +# Elastic modulus of material +variable myE equal 72.0e9 +# Strain energy release rate at branching +variable myG equal 135.0 +# constant, but define it as a variable here +variable pi equal 3.14159265358979323846 + +units si +boundary s s s +atom_style peri +atom_modify map array +variable myskin equal 2.0*${h} +variable myskin equal 2.0*0.0005 +neighbor ${myskin} bin +neighbor 0.001 bin + +lattice sc $h +lattice sc 0.0005 +Lattice spacing in x,y,z = 0.0005 0.0005 0.0005 +variable myxmin equal 0.0 +variable myxmax equal ${width} +variable myxmax equal 0.01975 +variable myymin equal 0.0 +variable myymax equal ${height} +variable myymax equal 0.01575 +variable myzmin equal 0.0 +variable myzmax equal ${depth} +variable myzmax equal 0.01225 +region plate block ${myxmin} ${myxmax} ${myymin} ${myymax} ${myzmin} ${myzmax} units box +region plate block 0 ${myxmax} ${myymin} ${myymax} ${myzmin} ${myzmax} units box +region plate block 0 0.01975 ${myymin} ${myymax} ${myzmin} ${myzmax} units box +region plate block 0 0.01975 0 ${myymax} ${myzmin} ${myzmax} units box +region plate block 0 0.01975 0 0.01575 ${myzmin} ${myzmax} units box +region plate block 0 0.01975 0 0.01575 0 ${myzmax} units box +region plate block 0 0.01975 0 0.01575 0 0.01225 units box +create_box 3 plate +Created orthogonal box = (0 0 0) to (0.01975 0.01575 0.01225) + 2 by 2 by 1 MPI processor grid +create_atoms 1 region plate +Created 32000 atoms + Time spent = 0.0011344 secs + + +pair_style peri/pmb +variable myk equal (2.0/3.0)*${myE} +variable myk equal (2.0/3.0)*72000000000 + +variable myc equal ((18.0*${myk})/(${pi}*(${delta}^4))) +variable myc equal ((18.0*48000000000)/(${pi}*(${delta}^4))) +variable myc equal ((18.0*48000000000)/(3.14159265358979*(${delta}^4))) +variable myc equal ((18.0*48000000000)/(3.14159265358979*(0.0015^4))) +variable mydelta equal (${delta}+(${delta}/100.0)) +variable mydelta equal (0.0015+(${delta}/100.0)) +variable mydelta equal (0.0015+(0.0015/100.0)) +variable mys0 equal sqrt((5.0*${myG})/(9.0*${myk}*${delta})) +variable mys0 equal sqrt((5.0*135)/(9.0*${myk}*${delta})) +variable mys0 equal sqrt((5.0*135)/(9.0*48000000000*${delta})) +variable mys0 equal sqrt((5.0*135)/(9.0*48000000000*0.0015)) + +variable tmpvar1 equal ${myymax}-${crackheight} +variable tmpvar1 equal 0.01575-${crackheight} +variable tmpvar1 equal 0.01575-0.005 +variable tmpvar2 equal 0.5*${width} +variable tmpvar2 equal 0.5*0.01975 + +region topleft block 0.0 ${tmpvar2} ${tmpvar1} ${myymax} ${myzmin} ${myzmax} units box +region topleft block 0.0 0.009875 ${tmpvar1} ${myymax} ${myzmin} ${myzmax} units box +region topleft block 0.0 0.009875 0.01075 ${myymax} ${myzmin} ${myzmax} units box +region topleft block 0.0 0.009875 0.01075 0.01575 ${myzmin} ${myzmax} units box +region topleft block 0.0 0.009875 0.01075 0.01575 0 ${myzmax} units box +region topleft block 0.0 0.009875 0.01075 0.01575 0 0.01225 units box +region topright block ${tmpvar2} ${myxmax} ${tmpvar1} ${myymax} ${myzmin} ${myzmax} units box +region topright block 0.009875 ${myxmax} ${tmpvar1} ${myymax} ${myzmin} ${myzmax} units box +region topright block 0.009875 0.01975 ${tmpvar1} ${myymax} ${myzmin} ${myzmax} units box +region topright block 0.009875 0.01975 0.01075 ${myymax} ${myzmin} ${myzmax} units box +region topright block 0.009875 0.01975 0.01075 0.01575 ${myzmin} ${myzmax} units box +region topright block 0.009875 0.01975 0.01075 0.01575 0 ${myzmax} units box +region topright block 0.009875 0.01975 0.01075 0.01575 0 0.01225 units box +set region topleft type 2 + 5000 settings made for type +set region topright type 3 + 5000 settings made for type +pair_coeff 1 1 ${myc} ${mydelta} ${mys0} 0.0 +pair_coeff 1 1 5.43248872420337e+22 ${mydelta} ${mys0} 0.0 +pair_coeff 1 1 5.43248872420337e+22 0.001515 ${mys0} 0.0 +pair_coeff 1 1 5.43248872420337e+22 0.001515 0.00102062072615966 0.0 +pair_coeff 2 2 ${myc} ${mydelta} ${mys0} 0.0 +pair_coeff 2 2 5.43248872420337e+22 ${mydelta} ${mys0} 0.0 +pair_coeff 2 2 5.43248872420337e+22 0.001515 ${mys0} 0.0 +pair_coeff 2 2 5.43248872420337e+22 0.001515 0.00102062072615966 0.0 +pair_coeff 3 3 ${myc} ${mydelta} ${mys0} 0.0 +pair_coeff 3 3 5.43248872420337e+22 ${mydelta} ${mys0} 0.0 +pair_coeff 3 3 5.43248872420337e+22 0.001515 ${mys0} 0.0 +pair_coeff 3 3 5.43248872420337e+22 0.001515 0.00102062072615966 0.0 +pair_coeff 2 3 ${myc} 0.0 ${mys0} 0.0 +pair_coeff 2 3 5.43248872420337e+22 0.0 ${mys0} 0.0 +pair_coeff 2 3 5.43248872420337e+22 0.0 0.00102062072615966 0.0 +pair_coeff 1 2 ${myc} ${mydelta} ${mys0} 0.0 +pair_coeff 1 2 5.43248872420337e+22 ${mydelta} ${mys0} 0.0 +pair_coeff 1 2 5.43248872420337e+22 0.001515 ${mys0} 0.0 +pair_coeff 1 2 5.43248872420337e+22 0.001515 0.00102062072615966 0.0 +pair_coeff 1 3 ${myc} ${mydelta} ${mys0} 0.0 +pair_coeff 1 3 5.43248872420337e+22 ${mydelta} ${mys0} 0.0 +pair_coeff 1 3 5.43248872420337e+22 0.001515 ${mys0} 0.0 +pair_coeff 1 3 5.43248872420337e+22 0.001515 0.00102062072615966 0.0 +set group all density ${mydensity} +set group all density 2440 + 32000 settings made for density +variable myvolume equal ($h)^3 +variable myvolume equal (0.0005)^3 +set group all volume ${myvolume} +set group all volume 1.25e-10 + 32000 settings made for volume + +velocity all set 0.0 0.0 0.0 sum no units box + +fix F1 all nve + +compute C1 all damage/atom + +velocity all ramp vx -10.0 10.0 x ${myxmin} ${myxmax} units box +velocity all ramp vx -10.0 10.0 x 0 ${myxmax} units box +velocity all ramp vx -10.0 10.0 x 0 0.01975 units box + +variable mystep equal 0.8*sqrt((2.0*${mydensity})/(512*(${myc}/$h)*${myvolume})) +variable mystep equal 0.8*sqrt((2.0*2440)/(512*(${myc}/$h)*${myvolume})) +variable mystep equal 0.8*sqrt((2.0*2440)/(512*(5.43248872420337e+22/$h)*${myvolume})) +variable mystep equal 0.8*sqrt((2.0*2440)/(512*(5.43248872420337e+22/0.0005)*${myvolume})) +variable mystep equal 0.8*sqrt((2.0*2440)/(512*(5.43248872420337e+22/0.0005)*1.25e-10)) +timestep ${mystep} +timestep 2.11931492396226e-08 +thermo 20 + +run 100 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 0.002515 + ghost atom cutoff = 0.002515 + binsize = 0.0012575, bins = 16 13 10 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair peri/pmb, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) fix PERI_NEIGH, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Peridynamic bonds: + total # of bonds = 3457032 + bonds/atom = 108.032 +Per MPI rank memory allocation (min/avg/max) = 47.63 | 48.11 | 48.78 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 2.0134233e+27 0 0 1.3342785e+09 2.4509971e+14 3.6292128e-06 + 20 1.7695805e+27 1.6163291e+08 0 1.3343188e+09 2.1541601e+14 3.6292128e-06 + 40 1.3041477e+27 4.6848143e+08 0 1.332729e+09 1.5875756e+14 3.6292128e-06 + 60 9.8975313e+26 5.7284448e+08 0 1.2287455e+09 1.2048543e+14 3.6292128e-06 + 80 9.3888573e+26 4.0928092e+08 0 1.0314725e+09 1.1429321e+14 3.6292128e-06 + 100 8.3930314e+26 3.8522361e+08 0 9.4142265e+08 1.0217075e+14 3.6292128e-06 +Loop time of 2.8928 on 4 procs for 100 steps with 32000 atoms + +99.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.7472 | 2.7951 | 2.8585 | 2.9 | 96.62 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.019592 | 0.083156 | 0.13278 | 17.0 | 2.87 +Output | 0.00022125 | 0.00034326 | 0.00058961 | 0.0 | 0.01 +Modify | 0.0083542 | 0.0089623 | 0.0095983 | 0.5 | 0.31 +Other | | 0.005276 | | | 0.18 + +Nlocal: 8000 ave 8000 max 8000 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 5125 ave 5125 max 5125 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 1.6861e+06 ave 1.77502e+06 max 1.60625e+06 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +FullNghs: 3.37221e+06 ave 3.41832e+06 max 3.3261e+06 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 13488836 +Ave neighs/atom = 421.526 +Neighbor list builds = 0 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:03 diff --git a/bench/POTENTIALS/log.16Mar18.protein.1 b/bench/POTENTIALS/log.16Mar18.protein.1 new file mode 100644 index 0000000000..2d06bc12b9 --- /dev/null +++ b/bench/POTENTIALS/log.16Mar18.protein.1 @@ -0,0 +1,123 @@ +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# Rhodopsin model + +units real +neighbor 2.0 bin +neigh_modify delay 5 every 1 + +atom_style full +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +pair_style lj/charmm/coul/long 8.0 10.0 +pair_modify mix arithmetic +kspace_style pppm 1e-4 + +read_data data.protein + orthogonal box = (-27.5 -38.5 -36.3646) to (27.5 38.5 36.3615) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 32000 atoms + reading velocities ... + 32000 velocities + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 8 = max angles/atom + scanning dihedrals ... + 18 = max dihedrals/atom + scanning impropers ... + 2 = max impropers/atom + reading bonds ... + 27723 bonds + reading angles ... + 40467 angles + reading dihedrals ... + 56829 dihedrals + reading impropers ... + 1034 impropers + 4 = max # of 1-2 neighbors + 12 = max # of 1-3 neighbors + 24 = max # of 1-4 neighbors + 26 = max # of special neighbors + +fix 1 all shake 0.0001 5 0 m 1.0 a 232 + 1617 = # of size 2 clusters + 3633 = # of size 3 clusters + 747 = # of size 4 clusters + 4233 = # of frozen angles +fix 2 all npt temp 300.0 300.0 100.0 z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1 + +special_bonds charmm + +thermo_style multi +timestep 2.0 + +run 100 +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.248835 + grid = 25 32 32 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0355478 + estimated relative force accuracy = 0.000107051 + using double precision FFTs + 3d grid and FFT values/proc = 41070 25600 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 10 13 13 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmm/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 140 | 140 | 140 Mbytes +---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- +TotEng = -25356.2064 KinEng = 21444.8313 Temp = 299.0397 +PotEng = -46801.0377 E_bond = 2537.9940 E_angle = 10921.3742 +E_dihed = 5211.7865 E_impro = 213.5116 E_vdwl = -2307.8634 +E_coul = 207025.8927 E_long = -270403.7333 Press = -149.3301 +Volume = 307995.0335 +---------------- Step 100 ----- CPU = 23.7567 (sec) ---------------- +TotEng = -25290.7386 KinEng = 21591.9096 Temp = 301.0906 +PotEng = -46882.6482 E_bond = 2567.9789 E_angle = 10781.9556 +E_dihed = 5198.7493 E_impro = 216.7863 E_vdwl = -1902.6458 +E_coul = 206659.5007 E_long = -270404.9733 Press = 6.7898 +Volume = 308133.9933 +Loop time of 23.7568 on 1 procs for 100 steps with 32000 atoms + +Performance: 0.727 ns/day, 32.995 hours/ns, 4.209 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 17.905 | 17.905 | 17.905 | 0.0 | 75.37 +Bond | 0.73417 | 0.73417 | 0.73417 | 0.0 | 3.09 +Kspace | 1.4676 | 1.4676 | 1.4676 | 0.0 | 6.18 +Neigh | 2.9907 | 2.9907 | 2.9907 | 0.0 | 12.59 +Comm | 0.037427 | 0.037427 | 0.037427 | 0.0 | 0.16 +Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.00 +Modify | 0.60985 | 0.60985 | 0.60985 | 0.0 | 2.57 +Other | | 0.01201 | | | 0.05 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 47958 ave 47958 max 47958 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.20281e+07 ave 1.20281e+07 max 1.20281e+07 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 12028098 +Ave neighs/atom = 375.878 +Ave special neighs/atom = 7.43187 +Neighbor list builds = 11 +Dangerous builds = 0 +Total wall time: 0:00:24 diff --git a/bench/POTENTIALS/log.16Mar18.protein.4 b/bench/POTENTIALS/log.16Mar18.protein.4 new file mode 100644 index 0000000000..81c13e4f25 --- /dev/null +++ b/bench/POTENTIALS/log.16Mar18.protein.4 @@ -0,0 +1,123 @@ +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# Rhodopsin model + +units real +neighbor 2.0 bin +neigh_modify delay 5 every 1 + +atom_style full +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +pair_style lj/charmm/coul/long 8.0 10.0 +pair_modify mix arithmetic +kspace_style pppm 1e-4 + +read_data data.protein + orthogonal box = (-27.5 -38.5 -36.3646) to (27.5 38.5 36.3615) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 32000 atoms + reading velocities ... + 32000 velocities + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 8 = max angles/atom + scanning dihedrals ... + 18 = max dihedrals/atom + scanning impropers ... + 2 = max impropers/atom + reading bonds ... + 27723 bonds + reading angles ... + 40467 angles + reading dihedrals ... + 56829 dihedrals + reading impropers ... + 1034 impropers + 4 = max # of 1-2 neighbors + 12 = max # of 1-3 neighbors + 24 = max # of 1-4 neighbors + 26 = max # of special neighbors + +fix 1 all shake 0.0001 5 0 m 1.0 a 232 + 1617 = # of size 2 clusters + 3633 = # of size 3 clusters + 747 = # of size 4 clusters + 4233 = # of frozen angles +fix 2 all npt temp 300.0 300.0 100.0 z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1 + +special_bonds charmm + +thermo_style multi +timestep 2.0 + +run 100 +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.248835 + grid = 25 32 32 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0355478 + estimated relative force accuracy = 0.000107051 + using double precision FFTs + 3d grid and FFT values/proc = 13230 6400 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 10 13 13 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmm/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 49.07 | 49.17 | 49.46 Mbytes +---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- +TotEng = -25356.2064 KinEng = 21444.8313 Temp = 299.0397 +PotEng = -46801.0377 E_bond = 2537.9940 E_angle = 10921.3742 +E_dihed = 5211.7865 E_impro = 213.5116 E_vdwl = -2307.8634 +E_coul = 207025.8927 E_long = -270403.7333 Press = -149.3301 +Volume = 307995.0335 +---------------- Step 100 ----- CPU = 6.3997 (sec) ---------------- +TotEng = -25290.7386 KinEng = 21591.9096 Temp = 301.0906 +PotEng = -46882.6483 E_bond = 2567.9789 E_angle = 10781.9556 +E_dihed = 5198.7493 E_impro = 216.7863 E_vdwl = -1902.6458 +E_coul = 206659.5007 E_long = -270404.9733 Press = 6.7898 +Volume = 308133.9933 +Loop time of 6.39977 on 4 procs for 100 steps with 32000 atoms + +Performance: 2.700 ns/day, 8.889 hours/ns, 15.626 timesteps/s +98.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.4434 | 4.5321 | 4.6846 | 4.3 | 70.82 +Bond | 0.17894 | 0.18568 | 0.19951 | 1.9 | 2.90 +Kspace | 0.4651 | 0.61064 | 0.69123 | 11.1 | 9.54 +Neigh | 0.7739 | 0.77394 | 0.774 | 0.0 | 12.09 +Comm | 0.057676 | 0.069183 | 0.07901 | 3.0 | 1.08 +Output | 5.6505e-05 | 6.6578e-05 | 9.4414e-05 | 0.0 | 0.00 +Modify | 0.21444 | 0.21866 | 0.22524 | 0.9 | 3.42 +Other | | 0.009451 | | | 0.15 + +Nlocal: 8000 ave 8143 max 7933 min +Histogram: 1 2 0 0 0 0 0 0 0 1 +Nghost: 22733.5 ave 22769 max 22693 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Neighs: 3.00702e+06 ave 3.0975e+06 max 2.96492e+06 min +Histogram: 1 2 0 0 0 0 0 0 0 1 + +Total # of neighbors = 12028098 +Ave neighs/atom = 375.878 +Ave special neighs/atom = 7.43187 +Neighbor list builds = 11 +Dangerous builds = 0 +Total wall time: 0:00:06 diff --git a/bench/POTENTIALS/log.16Mar18.reax.1 b/bench/POTENTIALS/log.16Mar18.reax.1 new file mode 100644 index 0000000000..2f45ee35e1 --- /dev/null +++ b/bench/POTENTIALS/log.16Mar18.reax.1 @@ -0,0 +1,86 @@ +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell + +units real +atom_style charge + +read_data data.reax + orthogonal box = (0 0 0) to (9.49107 9.49107 6.99123) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 58 atoms + +#replicate 7 8 10 +replicate 7 8 5 + orthogonal box = (0 0 0) to (66.4375 75.9285 34.9562) + 1 by 1 by 1 MPI processor grid + 16240 atoms + Time spent = 0.000834942 secs + +velocity all create 300.0 9999 + +pair_style reax +WARNING: The pair_style reax command is unsupported. Please switch to pair_style reax/c instead (../pair_reax.cpp:49) +pair_coeff * * ffield.reax 1 2 3 4 + +timestep 0.1 +fix 2 all nve + +thermo 10 +thermo_style custom step temp ke pe pxx pyy pzz etotal + +run 100 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 12 13 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair reax, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard +Per MPI rank memory allocation (min/avg/max) = 115.8 | 115.8 | 115.8 Mbytes +Step Temp KinEng PotEng Pxx Pyy Pzz TotEng + 0 300 14521.612 -1616144.2 22296.712 -29858.677 5721.0921 -1601622.5 + 10 298.98728 14472.591 -1616093.9 21955.847 -24067.096 7389.148 -1601621.3 + 20 294.76158 14268.045 -1615890.1 19179.258 -10513.494 10789.925 -1601622 + 30 288.56967 13968.323 -1615591.2 13854.377 5833.02 13949.731 -1601622.9 + 40 282.06725 13653.571 -1615278.2 6259.9845 19406.33 14947.939 -1601624.6 + 50 274.84112 13303.787 -1614931.9 -2009.6832 26964.336 13346.855 -1601628.2 + 60 266.20153 12885.585 -1614519.7 -8441.1641 28485.532 10195.429 -1601634.1 + 70 259.17085 12545.262 -1614184.2 -11426.993 24941.516 6572.2953 -1601638.9 + 80 259.73004 12572.33 -1614216.7 -10867.598 16928.461 3033.9021 -1601644.3 + 90 269.2352 13032.431 -1614679 -7962.3129 4931.5317 -280.22164 -1601646.6 + 100 280.67181 13586.024 -1615234.3 -3606.1519 -8769.8482 -2527.5887 -1601648.3 +Loop time of 358.104 on 1 procs for 100 steps with 16240 atoms + +Performance: 0.002 ns/day, 9947.338 hours/ns, 0.279 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 358.07 | 358.07 | 358.07 | 0.0 | 99.99 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.01623 | 0.01623 | 0.01623 | 0.0 | 0.00 +Output | 0.0013328 | 0.0013328 | 0.0013328 | 0.0 | 0.00 +Modify | 0.012679 | 0.012679 | 0.012679 | 0.0 | 0.00 +Other | | 0.006895 | | | 0.00 + +Nlocal: 16240 ave 16240 max 16240 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 32428 ave 32428 max 32428 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 6.69975e+06 ave 6.69975e+06 max 6.69975e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 6699752 +Ave neighs/atom = 412.546 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:06:02 diff --git a/bench/POTENTIALS/log.16Mar18.reax.4 b/bench/POTENTIALS/log.16Mar18.reax.4 new file mode 100644 index 0000000000..ae7a26f4e2 --- /dev/null +++ b/bench/POTENTIALS/log.16Mar18.reax.4 @@ -0,0 +1,86 @@ +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell + +units real +atom_style charge + +read_data data.reax + orthogonal box = (0 0 0) to (9.49107 9.49107 6.99123) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 58 atoms + +#replicate 7 8 10 +replicate 7 8 5 + orthogonal box = (0 0 0) to (66.4375 75.9285 34.9562) + 2 by 2 by 1 MPI processor grid + 16240 atoms + Time spent = 0.000491619 secs + +velocity all create 300.0 9999 + +pair_style reax +WARNING: The pair_style reax command is unsupported. Please switch to pair_style reax/c instead (../pair_reax.cpp:49) +pair_coeff * * ffield.reax 1 2 3 4 + +timestep 0.1 +fix 2 all nve + +thermo 10 +thermo_style custom step temp ke pe pxx pyy pzz etotal + +run 100 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 12 13 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair reax, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard +Per MPI rank memory allocation (min/avg/max) = 35.58 | 35.68 | 35.77 Mbytes +Step Temp KinEng PotEng Pxx Pyy Pzz TotEng + 0 300 14521.612 -1616144.1 22296.712 -29858.677 5721.0922 -1601622.5 + 10 298.98728 14472.591 -1616093.8 21955.847 -24067.094 7389.149 -1601621.3 + 20 294.76158 14268.044 -1615890 19179.258 -10513.494 10789.925 -1601622 + 30 288.56967 13968.323 -1615591.2 13854.38 5833.0219 13949.731 -1601622.9 + 40 282.06725 13653.571 -1615278.2 6259.981 19406.327 14947.938 -1601624.7 + 50 274.84112 13303.787 -1614931.9 -2009.6844 26964.334 13346.855 -1601628.1 + 60 266.20153 12885.585 -1614519.8 -8441.1628 28485.533 10195.428 -1601634.2 + 70 259.17085 12545.262 -1614184.2 -11426.992 24941.517 6572.295 -1601639 + 80 259.73004 12572.33 -1614216.8 -10867.596 16928.464 3033.9024 -1601644.5 + 90 269.2352 13032.431 -1614679 -7962.3097 4931.5336 -280.21988 -1601646.5 + 100 280.67181 13586.024 -1615234.3 -3606.1482 -8769.8463 -2527.5874 -1601648.3 +Loop time of 97.054 on 4 procs for 100 steps with 16240 atoms + +Performance: 0.009 ns/day, 2695.944 hours/ns, 1.030 timesteps/s +99.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 94.83 | 95.764 | 96.883 | 9.2 | 98.67 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.16123 | 1.2801 | 2.2132 | 79.9 | 1.32 +Output | 0.00056076 | 0.00066662 | 0.00095987 | 0.0 | 0.00 +Modify | 0.0048354 | 0.0049006 | 0.0049515 | 0.1 | 0.01 +Other | | 0.004639 | | | 0.00 + +Nlocal: 4060 ave 4080 max 4040 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 14972 ave 14992 max 14952 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 1.8135e+06 ave 1.82186e+06 max 1.80514e+06 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 7253988 +Ave neighs/atom = 446.674 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:01:38 diff --git a/bench/POTENTIALS/log.16Mar18.reaxc.1 b/bench/POTENTIALS/log.16Mar18.reaxc.1 new file mode 100644 index 0000000000..5d861cad09 --- /dev/null +++ b/bench/POTENTIALS/log.16Mar18.reaxc.1 @@ -0,0 +1,93 @@ +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell + +units real +atom_style charge + +read_data data.reax + orthogonal box = (0 0 0) to (9.49107 9.49107 6.99123) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 58 atoms + +replicate 7 8 10 + orthogonal box = (0 0 0) to (66.4375 75.9285 69.9123) + 1 by 1 by 1 MPI processor grid + 32480 atoms + Time spent = 0.00162625 secs + +velocity all create 300.0 9999 + +pair_style reax/c NULL +pair_coeff * * ffield.reax C H O N + +timestep 0.1 +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c + +thermo 10 +thermo_style custom step temp ke pe pxx pyy pzz etotal + +run 100 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 12 13 12 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 1727 | 1727 | 1727 Mbytes +Step Temp KinEng PotEng Pxx Pyy Pzz TotEng + 0 300 29044.119 -3232140.8 22804.879 -29365.593 6302.5637 -3203096.6 + 10 299.37479 28983.59 -3232075.2 21746.778 -23987.41 7610.2967 -3203091.6 + 20 295.5855 28616.735 -3231710.1 18178.568 -10871.882 10603.247 -3203093.3 + 30 289.48845 28026.457 -3231123.2 12146.362 4985.5572 13364.455 -3203096.8 + 40 282.66404 27365.76 -3230467.5 4284.2794 18132.771 14133.719 -3203101.7 + 50 274.97005 26620.876 -3229730.4 -3719.11 25519.692 12551.708 -3203109.5 + 60 266.11301 25763.393 -3228883.8 -9271.4049 27307.216 9753.2509 -3203120.4 + 70 259.3263 25106.346 -3228237.2 -11150.726 24238.382 6578.5306 -3203130.8 + 80 260.33956 25204.444 -3228344.2 -9576.6006 16737.65 3454.5747 -3203139.7 + 90 269.90199 26130.219 -3229275.5 -5906.376 5246.1572 467.31789 -3203145.3 + 100 280.76717 27182.117 -3230330.6 -1363.8281 -8133.2509 -1689.7711 -3203148.5 +Loop time of 437.886 on 1 procs for 100 steps with 32480 atoms + +Performance: 0.002 ns/day, 12163.512 hours/ns, 0.228 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 350.29 | 350.29 | 350.29 | 0.0 | 80.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.026264 | 0.026264 | 0.026264 | 0.0 | 0.01 +Output | 0.0024614 | 0.0024614 | 0.0024614 | 0.0 | 0.00 +Modify | 87.55 | 87.55 | 87.55 | 0.0 | 19.99 +Other | | 0.01296 | | | 0.00 + +Nlocal: 32480 ave 32480 max 32480 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 45128 ave 45128 max 45128 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.27781e+07 ave 1.27781e+07 max 1.27781e+07 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 12778082 +Ave neighs/atom = 393.414 +Neighbor list builds = 0 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:07:24 diff --git a/bench/POTENTIALS/log.16Mar18.reaxc.4 b/bench/POTENTIALS/log.16Mar18.reaxc.4 new file mode 100644 index 0000000000..d9e29a483d --- /dev/null +++ b/bench/POTENTIALS/log.16Mar18.reaxc.4 @@ -0,0 +1,93 @@ +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell + +units real +atom_style charge + +read_data data.reax + orthogonal box = (0 0 0) to (9.49107 9.49107 6.99123) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 58 atoms + +replicate 7 8 10 + orthogonal box = (0 0 0) to (66.4375 75.9285 69.9123) + 1 by 2 by 2 MPI processor grid + 32480 atoms + Time spent = 0.000803709 secs + +velocity all create 300.0 9999 + +pair_style reax/c NULL +pair_coeff * * ffield.reax C H O N + +timestep 0.1 +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c + +thermo 10 +thermo_style custom step temp ke pe pxx pyy pzz etotal + +run 100 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 12 13 12 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 647 | 647 | 647 Mbytes +Step Temp KinEng PotEng Pxx Pyy Pzz TotEng + 0 300 29044.119 -3232140.8 22804.879 -29365.593 6302.5638 -3203096.6 + 10 299.37479 28983.59 -3232075.2 21746.773 -23987.409 7610.2911 -3203091.6 + 20 295.58552 28616.737 -3231710.1 18178.576 -10871.874 10603.421 -3203093.3 + 30 289.48843 28026.455 -3231123.3 12146.158 4985.3436 13364.461 -3203096.8 + 40 282.66409 27365.764 -3230467.5 4284.5077 18133.151 14133.949 -3203101.7 + 50 274.97008 26620.879 -3229730.3 -3718.536 25520.328 12552.195 -3203109.5 + 60 266.11301 25763.393 -3228883.7 -9271.0381 27307.591 9753.5339 -3203120.4 + 70 259.32631 25106.348 -3228237.1 -11150.314 24238.962 6578.8636 -3203130.8 + 80 260.33966 25204.453 -3228344.1 -9575.5709 16738.467 3455.2525 -3203139.7 + 90 269.90213 26130.231 -3229275.5 -5906.0456 5246.2122 467.43473 -3203145.2 + 100 280.76727 27182.127 -3230330.6 -1363.1733 -8132.8726 -1689.3275 -3203148.4 +Loop time of 128.275 on 4 procs for 100 steps with 32480 atoms + +Performance: 0.007 ns/day, 3563.196 hours/ns, 0.780 timesteps/s +99.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 92.314 | 97.932 | 103.53 | 44.1 | 76.34 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.039458 | 5.6409 | 11.263 | 184.0 | 4.40 +Output | 0.00086117 | 0.0010868 | 0.0016167 | 0.9 | 0.00 +Modify | 24.687 | 24.688 | 24.69 | 0.0 | 19.25 +Other | | 0.01323 | | | 0.01 + +Nlocal: 8120 ave 8120 max 8120 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 21992 ave 21992 max 21992 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 3.48274e+06 ave 3.48274e+06 max 3.48274e+06 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13930976 +Ave neighs/atom = 428.909 +Neighbor list builds = 0 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:02:10 diff --git a/bench/POTENTIALS/log.16Mar18.rebo.1 b/bench/POTENTIALS/log.16Mar18.rebo.1 new file mode 100644 index 0000000000..405b9c6dfb --- /dev/null +++ b/bench/POTENTIALS/log.16Mar18.rebo.1 @@ -0,0 +1,87 @@ +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# REBO polyethelene benchmark + +units metal +atom_style atomic + +read_data data.rebo + orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 60 atoms + +replicate 17 16 2 + orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158) + 1 by 1 by 1 MPI processor grid + 32640 atoms + Time spent = 0.00151849 secs + +neighbor 0.5 bin +neigh_modify delay 5 every 1 + +pair_style rebo +pair_coeff * * CH.airebo C H + +velocity all create 300.0 761341 + +fix 1 all nve +timestep 0.0005 + +thermo 10 +run 100 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.5 + ghost atom cutoff = 6.5 + binsize = 3.25, bins = 22 21 16 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair rebo, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 34.21 | 34.21 | 34.21 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 300 -138442.48 0 -137176.8 2464.5258 + 10 179.38052 -137930.92 0 -137174.12 15656.95 + 20 206.87725 -138046.63 0 -137173.83 -24042.005 + 30 150.80048 -137807.07 0 -137170.86 -16524.069 + 40 173.25027 -137902 0 -137171.07 -5716.7297 + 50 151.80552 -137812.01 0 -137171.55 3481.1096 + 60 199.08762 -138013.46 0 -137173.53 17882.906 + 70 217.8592 -138093.51 0 -137174.38 -12269.648 + 80 202.37612 -138029.05 0 -137175.24 -7622.1573 + 90 194.905 -137996.68 0 -137174.4 -32267.297 + 100 185.17966 -137954.16 0 -137172.9 -6902.1493 +Loop time of 5.17257 on 1 procs for 100 steps with 32640 atoms + +Performance: 0.835 ns/day, 28.737 hours/ns, 19.333 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.3427 | 3.3427 | 3.3427 | 0.0 | 64.62 +Neigh | 1.7764 | 1.7764 | 1.7764 | 0.0 | 34.34 +Comm | 0.017914 | 0.017914 | 0.017914 | 0.0 | 0.35 +Output | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 0.02 +Modify | 0.024357 | 0.024357 | 0.024357 | 0.0 | 0.47 +Other | | 0.01004 | | | 0.19 + +Nlocal: 32640 ave 32640 max 32640 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 26460 ave 26460 max 26460 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 4.90213e+06 ave 4.90213e+06 max 4.90213e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 4902132 +Ave neighs/atom = 150.188 +Neighbor list builds = 9 +Dangerous builds = 0 +Total wall time: 0:00:05 diff --git a/bench/POTENTIALS/log.16Mar18.rebo.4 b/bench/POTENTIALS/log.16Mar18.rebo.4 new file mode 100644 index 0000000000..543fb7400c --- /dev/null +++ b/bench/POTENTIALS/log.16Mar18.rebo.4 @@ -0,0 +1,87 @@ +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# REBO polyethelene benchmark + +units metal +atom_style atomic + +read_data data.rebo + orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579) + 1 by 1 by 4 MPI processor grid + reading atoms ... + 60 atoms + +replicate 17 16 2 + orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158) + 2 by 2 by 1 MPI processor grid + 32640 atoms + Time spent = 0.000838995 secs + +neighbor 0.5 bin +neigh_modify delay 5 every 1 + +pair_style rebo +pair_coeff * * CH.airebo C H + +velocity all create 300.0 761341 + +fix 1 all nve +timestep 0.0005 + +thermo 10 +run 100 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.5 + ghost atom cutoff = 6.5 + binsize = 3.25, bins = 22 21 16 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair rebo, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 11.75 | 11.94 | 12.13 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 300 -138442.48 0 -137176.8 2464.5258 + 10 179.38052 -137930.92 0 -137174.12 15656.95 + 20 206.87725 -138046.63 0 -137173.83 -24042.005 + 30 150.80048 -137807.07 0 -137170.86 -16524.069 + 40 173.25027 -137902 0 -137171.07 -5716.7297 + 50 151.80552 -137812.01 0 -137171.55 3481.1096 + 60 199.08762 -138013.46 0 -137173.53 17882.906 + 70 217.8592 -138093.51 0 -137174.38 -12269.648 + 80 202.37612 -138029.05 0 -137175.24 -7622.1573 + 90 194.905 -137996.68 0 -137174.4 -32267.297 + 100 185.17966 -137954.16 0 -137172.9 -6902.1493 +Loop time of 1.52214 on 4 procs for 100 steps with 32640 atoms + +Performance: 2.838 ns/day, 8.456 hours/ns, 65.697 timesteps/s +98.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.88531 | 0.90632 | 0.92546 | 1.6 | 59.54 +Neigh | 0.53954 | 0.54258 | 0.54621 | 0.3 | 35.65 +Comm | 0.035654 | 0.058364 | 0.079543 | 7.0 | 3.83 +Output | 0.00048494 | 0.00065351 | 0.0011017 | 0.0 | 0.04 +Modify | 0.0090034 | 0.0090633 | 0.0091114 | 0.0 | 0.60 +Other | | 0.005168 | | | 0.34 + +Nlocal: 8160 ave 8163 max 8157 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Nghost: 11605.8 ave 11615 max 11593 min +Histogram: 1 0 0 0 0 0 2 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 1.22553e+06 ave 1.22734e+06 max 1.22455e+06 min +Histogram: 2 0 0 1 0 0 0 0 0 1 + +Total # of neighbors = 4902132 +Ave neighs/atom = 150.188 +Neighbor list builds = 9 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/bench/POTENTIALS/log.16Mar18.spce.1 b/bench/POTENTIALS/log.16Mar18.spce.1 new file mode 100644 index 0000000000..8d4ccacf47 --- /dev/null +++ b/bench/POTENTIALS/log.16Mar18.spce.1 @@ -0,0 +1,132 @@ +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# SPC/E water box benchmark + +units real +atom_style full + +read_data data.spce + orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 4500 atoms + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 3000 bonds + reading angles ... + 1500 angles + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + +replicate 2 4 1 + orthogonal box = (0.02645 0.02645 0.02641) to (71.0392 142.052 35.4736) + 1 by 1 by 1 MPI processor grid + 36000 atoms + 24000 bonds + 12000 angles + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + Time spent = 0.0105426 secs + +pair_style lj/cut/coul/long 9.8 9.8 +kspace_style pppm 1.0e-4 + +pair_coeff 1 1 0.15535 3.166 +pair_coeff * 2 0.0000 0.0000 + +bond_style harmonic +angle_style harmonic +dihedral_style none +improper_style none + +bond_coeff 1 1000.00 1.000 +angle_coeff 1 100.0 109.47 + +special_bonds lj/coul 0.0 0.0 0.5 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + +neighbor 2.0 bin +neigh_modify every 1 delay 10 check yes + +fix 1 all shake 0.0001 20 0 b 1 a 1 + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 12000 = # of frozen angles +fix 2 all nvt temp 300.0 300.0 100.0 + +velocity all create 300 432567 dist uniform + +timestep 2.0 + +thermo_style one +thermo 50 + +run 100 +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.268801 + grid = 36 64 24 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0331015 + estimated relative force accuracy = 9.96841e-05 + using double precision FFTs + 3d grid and FFT values/proc = 91977 55296 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11.8 + ghost atom cutoff = 11.8 + binsize = 5.9, bins = 13 25 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 105.1 | 105.1 | 105.1 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 300 -133281.51 0 -111820.57 516.17807 + 50 264.98553 -136986.74 0 -118030.61 -440.29256 + 100 274.45966 -136364.57 0 -116730.69 -128.61949 +Loop time of 20.172 on 1 procs for 100 steps with 36000 atoms + +Performance: 0.857 ns/day, 28.017 hours/ns, 4.957 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 15.818 | 15.818 | 15.818 | 0.0 | 78.41 +Bond | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 +Kspace | 1.966 | 1.966 | 1.966 | 0.0 | 9.75 +Neigh | 2.0639 | 2.0639 | 2.0639 | 0.0 | 10.23 +Comm | 0.043918 | 0.043918 | 0.043918 | 0.0 | 0.22 +Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.00 +Modify | 0.27056 | 0.27056 | 0.27056 | 0.0 | 1.34 +Other | | 0.009522 | | | 0.05 + +Nlocal: 36000 ave 36000 max 36000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 56963 ave 56963 max 56963 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.24625e+07 ave 1.24625e+07 max 1.24625e+07 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 12462451 +Ave neighs/atom = 346.179 +Ave special neighs/atom = 2 +Neighbor list builds = 9 +Dangerous builds = 6 +Total wall time: 0:00:20 diff --git a/bench/POTENTIALS/log.16Mar18.spce.4 b/bench/POTENTIALS/log.16Mar18.spce.4 new file mode 100644 index 0000000000..a8435de88c --- /dev/null +++ b/bench/POTENTIALS/log.16Mar18.spce.4 @@ -0,0 +1,132 @@ +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# SPC/E water box benchmark + +units real +atom_style full + +read_data data.spce + orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 4500 atoms + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 3000 bonds + reading angles ... + 1500 angles + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + +replicate 2 4 1 + orthogonal box = (0.02645 0.02645 0.02641) to (71.0392 142.052 35.4736) + 1 by 4 by 1 MPI processor grid + 36000 atoms + 24000 bonds + 12000 angles + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + Time spent = 0.00535488 secs + +pair_style lj/cut/coul/long 9.8 9.8 +kspace_style pppm 1.0e-4 + +pair_coeff 1 1 0.15535 3.166 +pair_coeff * 2 0.0000 0.0000 + +bond_style harmonic +angle_style harmonic +dihedral_style none +improper_style none + +bond_coeff 1 1000.00 1.000 +angle_coeff 1 100.0 109.47 + +special_bonds lj/coul 0.0 0.0 0.5 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + +neighbor 2.0 bin +neigh_modify every 1 delay 10 check yes + +fix 1 all shake 0.0001 20 0 b 1 a 1 + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 12000 = # of frozen angles +fix 2 all nvt temp 300.0 300.0 100.0 + +velocity all create 300 432567 dist uniform + +timestep 2.0 + +thermo_style one +thermo 50 + +run 100 +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.268801 + grid = 36 64 24 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0331015 + estimated relative force accuracy = 9.96841e-05 + using double precision FFTs + 3d grid and FFT values/proc = 27993 13824 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11.8 + ghost atom cutoff = 11.8 + binsize = 5.9, bins = 13 25 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 37.74 | 37.74 | 37.74 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 300 -133281.51 0 -111820.57 516.17807 + 50 264.98553 -136986.74 0 -118030.61 -440.29256 + 100 274.45966 -136364.57 0 -116730.69 -128.61949 +Loop time of 5.43807 on 4 procs for 100 steps with 36000 atoms + +Performance: 3.178 ns/day, 7.553 hours/ns, 18.389 timesteps/s +99.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.0016 | 4.0968 | 4.1706 | 3.3 | 75.34 +Bond | 7.1049e-05 | 8.5771e-05 | 0.00010586 | 0.0 | 0.00 +Kspace | 0.56386 | 0.63614 | 0.73036 | 8.3 | 11.70 +Neigh | 0.52575 | 0.52587 | 0.52594 | 0.0 | 9.67 +Comm | 0.045847 | 0.047308 | 0.048331 | 0.4 | 0.87 +Output | 9.1314e-05 | 0.00012183 | 0.00021172 | 0.0 | 0.00 +Modify | 0.12561 | 0.1258 | 0.12605 | 0.1 | 2.31 +Other | | 0.005944 | | | 0.11 + +Nlocal: 9000 ave 9002 max 8998 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 24134.2 ave 24184 max 24062 min +Histogram: 1 0 0 0 0 0 1 1 0 1 +Neighs: 3.11561e+06 ave 3.11676e+06 max 3.11446e+06 min +Histogram: 1 0 0 1 0 0 1 0 0 1 + +Total # of neighbors = 12462451 +Ave neighs/atom = 346.179 +Ave special neighs/atom = 2 +Neighbor list builds = 9 +Dangerous builds = 6 +Total wall time: 0:00:05 diff --git a/bench/POTENTIALS/log.16Mar18.sw.1 b/bench/POTENTIALS/log.16Mar18.sw.1 new file mode 100644 index 0000000000..d780da808d --- /dev/null +++ b/bench/POTENTIALS/log.16Mar18.sw.1 @@ -0,0 +1,77 @@ +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# bulk Si via Stillinger-Weber + +units metal +atom_style atomic + +lattice diamond 5.431 +Lattice spacing in x,y,z = 5.431 5.431 5.431 +region box block 0 20 0 20 0 10 +create_box 1 box +Created orthogonal box = (0 0 0) to (108.62 108.62 54.31) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + Time spent = 0.00191712 secs + +pair_style sw +pair_coeff * * Si.sw Si +mass 1 28.06 + +velocity all create 1000.0 376847 loop geom + +neighbor 1.0 bin +neigh_modify delay 5 every 1 + +fix 1 all nve + +timestep 0.001 + +run 100 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.77118 + ghost atom cutoff = 4.77118 + binsize = 2.38559, bins = 46 46 23 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair sw, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 12.52 | 12.52 | 12.52 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1000 -138771.2 0 -134635 6866.6499 + 100 508.80533 -136736.12 0 -134631.6 6361.7858 +Loop time of 5.66634 on 1 procs for 100 steps with 32000 atoms + +Performance: 1.525 ns/day, 15.740 hours/ns, 17.648 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.5464 | 5.5464 | 5.5464 | 0.0 | 97.88 +Neigh | 0.075834 | 0.075834 | 0.075834 | 0.0 | 1.34 +Comm | 0.0092049 | 0.0092049 | 0.0092049 | 0.0 | 0.16 +Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 +Modify | 0.024666 | 0.024666 | 0.024666 | 0.0 | 0.44 +Other | | 0.01014 | | | 0.18 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 12495 ave 12495 max 12495 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 894818 ave 894818 max 894818 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 894818 +Ave neighs/atom = 27.9631 +Neighbor list builds = 2 +Dangerous builds = 0 +Total wall time: 0:00:05 diff --git a/bench/POTENTIALS/log.16Mar18.sw.4 b/bench/POTENTIALS/log.16Mar18.sw.4 new file mode 100644 index 0000000000..8231392492 --- /dev/null +++ b/bench/POTENTIALS/log.16Mar18.sw.4 @@ -0,0 +1,77 @@ +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# bulk Si via Stillinger-Weber + +units metal +atom_style atomic + +lattice diamond 5.431 +Lattice spacing in x,y,z = 5.431 5.431 5.431 +region box block 0 20 0 20 0 10 +create_box 1 box +Created orthogonal box = (0 0 0) to (108.62 108.62 54.31) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + Time spent = 0.000604153 secs + +pair_style sw +pair_coeff * * Si.sw Si +mass 1 28.06 + +velocity all create 1000.0 376847 loop geom + +neighbor 1.0 bin +neigh_modify delay 5 every 1 + +fix 1 all nve + +timestep 0.001 + +run 100 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.77118 + ghost atom cutoff = 4.77118 + binsize = 2.38559, bins = 46 46 23 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair sw, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.104 | 4.104 | 4.104 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1000 -138771.2 0 -134635 6866.6499 + 100 508.80533 -136736.12 0 -134631.6 6361.7858 +Loop time of 1.47105 on 4 procs for 100 steps with 32000 atoms + +Performance: 5.873 ns/day, 4.086 hours/ns, 67.978 timesteps/s +98.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.3788 | 1.3929 | 1.4053 | 0.8 | 94.69 +Neigh | 0.019134 | 0.019502 | 0.019816 | 0.2 | 1.33 +Comm | 0.024183 | 0.035734 | 0.049122 | 4.7 | 2.43 +Output | 5.1975e-05 | 6.6102e-05 | 0.00010204 | 0.0 | 0.00 +Modify | 0.0063825 | 0.0064374 | 0.0064764 | 0.0 | 0.44 +Other | | 0.01638 | | | 1.11 + +Nlocal: 8000 ave 8015 max 7978 min +Histogram: 1 0 0 0 0 0 1 1 0 1 +Nghost: 4995 ave 5017 max 4980 min +Histogram: 1 0 1 1 0 0 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 223704 ave 224108 max 223131 min +Histogram: 1 0 0 0 0 0 1 1 0 1 + +Total # of neighbors = 894818 +Ave neighs/atom = 27.9631 +Neighbor list builds = 2 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/bench/POTENTIALS/log.16Mar18.tersoff.1 b/bench/POTENTIALS/log.16Mar18.tersoff.1 new file mode 100644 index 0000000000..fe4e9ea68c --- /dev/null +++ b/bench/POTENTIALS/log.16Mar18.tersoff.1 @@ -0,0 +1,77 @@ +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# bulk Si via Tersoff + +units metal +atom_style atomic + +lattice diamond 5.431 +Lattice spacing in x,y,z = 5.431 5.431 5.431 +region box block 0 20 0 20 0 10 +create_box 1 box +Created orthogonal box = (0 0 0) to (108.62 108.62 54.31) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + Time spent = 0.0019412 secs + +pair_style tersoff +pair_coeff * * Si.tersoff Si +mass 1 28.06 + +velocity all create 1000.0 376847 loop geom + +neighbor 1.0 bin +neigh_modify delay 5 every 1 + +fix 1 all nve + +timestep 0.001 + +run 100 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.2 + ghost atom cutoff = 4.2 + binsize = 2.1, bins = 52 52 26 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair tersoff, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 11.1 | 11.1 | 11.1 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1000 -148173.19 0 -144036.99 7019.4434 + 100 430.57813 -145815.61 0 -144034.65 -14550.734 +Loop time of 8.53088 on 1 procs for 100 steps with 32000 atoms + +Performance: 1.013 ns/day, 23.697 hours/ns, 11.722 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 8.4236 | 8.4236 | 8.4236 | 0.0 | 98.74 +Neigh | 0.065852 | 0.065852 | 0.065852 | 0.0 | 0.77 +Comm | 0.0078607 | 0.0078607 | 0.0078607 | 0.0 | 0.09 +Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.00 +Modify | 0.023968 | 0.023968 | 0.023968 | 0.0 | 0.28 +Other | | 0.009521 | | | 0.11 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11537 ave 11537 max 11537 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 530500 ave 530500 max 530500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 530500 +Ave neighs/atom = 16.5781 +Neighbor list builds = 2 +Dangerous builds = 0 +Total wall time: 0:00:08 diff --git a/bench/POTENTIALS/log.16Mar18.tersoff.4 b/bench/POTENTIALS/log.16Mar18.tersoff.4 new file mode 100644 index 0000000000..1f7114c22e --- /dev/null +++ b/bench/POTENTIALS/log.16Mar18.tersoff.4 @@ -0,0 +1,77 @@ +LAMMPS (16 Mar 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# bulk Si via Tersoff + +units metal +atom_style atomic + +lattice diamond 5.431 +Lattice spacing in x,y,z = 5.431 5.431 5.431 +region box block 0 20 0 20 0 10 +create_box 1 box +Created orthogonal box = (0 0 0) to (108.62 108.62 54.31) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + Time spent = 0.000605822 secs + +pair_style tersoff +pair_coeff * * Si.tersoff Si +mass 1 28.06 + +velocity all create 1000.0 376847 loop geom + +neighbor 1.0 bin +neigh_modify delay 5 every 1 + +fix 1 all nve + +timestep 0.001 + +run 100 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.2 + ghost atom cutoff = 4.2 + binsize = 2.1, bins = 52 52 26 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair tersoff, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1000 -148173.19 0 -144036.99 7019.4434 + 100 430.57813 -145815.61 0 -144034.65 -14550.734 +Loop time of 2.16161 on 4 procs for 100 steps with 32000 atoms + +Performance: 3.997 ns/day, 6.004 hours/ns, 46.262 timesteps/s +99.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.1122 | 2.1165 | 2.122 | 0.2 | 97.91 +Neigh | 0.016894 | 0.016915 | 0.016955 | 0.0 | 0.78 +Comm | 0.012348 | 0.017858 | 0.022105 | 2.7 | 0.83 +Output | 4.7684e-05 | 6.2048e-05 | 9.9421e-05 | 0.0 | 0.00 +Modify | 0.0064063 | 0.0064579 | 0.0065169 | 0.0 | 0.30 +Other | | 0.003793 | | | 0.18 + +Nlocal: 8000 ave 8005 max 7993 min +Histogram: 1 0 0 0 0 1 0 1 0 1 +Nghost: 4580.25 ave 4593 max 4567 min +Histogram: 1 0 0 1 0 0 0 1 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 132625 ave 132785 max 132562 min +Histogram: 2 1 0 0 0 0 0 0 0 1 + +Total # of neighbors = 530500 +Ave neighs/atom = 16.5781 +Neighbor list builds = 2 +Dangerous builds = 0 +Total wall time: 0:00:02 diff --git a/bench/POTENTIALS/log.26Jun12.adp.1 b/bench/POTENTIALS/log.26Jun12.adp.1 deleted file mode 100644 index b3603f5bdb..0000000000 --- a/bench/POTENTIALS/log.26Jun12.adp.1 +++ /dev/null @@ -1,52 +0,0 @@ -LAMMPS (29 Jun 2012) -# bulk Ni in ADP - -units metal -atom_style atomic - -lattice fcc 3.52 -Lattice spacing in x,y,z = 3.52 3.52 3.52 -region box block 0 20 0 20 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (70.4 70.4 70.4) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 32000 atoms - -pair_style adp -pair_coeff * * Ni.adp Ni - -velocity all create 1600.0 376847 loop geom - -neighbor 1.0 bin -neigh_modify delay 5 every 1 - -fix 1 all nve - -timestep 0.005 - -run 100 -Memory usage per processor = 25.3022 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1600 -142400 0 -135782.09 20259.105 - 100 793.05485 -139023.13 0 -135742.9 32175.694 -Loop time of 17.8688 on 1 procs for 100 steps with 32000 atoms - -Pair time (%) = 17.078 (95.5745) -Neigh time (%) = 0.677115 (3.78937) -Comm time (%) = 0.0346231 (0.193763) -Outpt time (%) = 0.000118971 (0.000665802) -Other time (%) = 0.0789182 (0.441653) - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 19911 ave 19911 max 19911 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1.33704e+06 ave 1.33704e+06 max 1.33704e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1337035 -Ave neighs/atom = 41.7823 -Neighbor list builds = 13 -Dangerous builds = 0 - diff --git a/bench/POTENTIALS/log.26Jun12.adp.4 b/bench/POTENTIALS/log.26Jun12.adp.4 deleted file mode 100644 index a95e54ca2c..0000000000 --- a/bench/POTENTIALS/log.26Jun12.adp.4 +++ /dev/null @@ -1,52 +0,0 @@ -LAMMPS (29 Jun 2012) -# bulk Ni in ADP - -units metal -atom_style atomic - -lattice fcc 3.52 -Lattice spacing in x,y,z = 3.52 3.52 3.52 -region box block 0 20 0 20 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (70.4 70.4 70.4) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 32000 atoms - -pair_style adp -pair_coeff * * Ni.adp Ni - -velocity all create 1600.0 376847 loop geom - -neighbor 1.0 bin -neigh_modify delay 5 every 1 - -fix 1 all nve - -timestep 0.005 - -run 100 -Memory usage per processor = 8.14011 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1600 -142400 0 -135782.09 20259.105 - 100 793.05485 -139023.13 0 -135742.9 32175.694 -Loop time of 4.95441 on 4 procs for 100 steps with 32000 atoms - -Pair time (%) = 4.6421 (93.6964) -Neigh time (%) = 0.176992 (3.57242) -Comm time (%) = 0.110454 (2.22941) -Outpt time (%) = 7.62939e-05 (0.00153992) -Other time (%) = 0.0247837 (0.500235) - -Nlocal: 8000 ave 8044 max 7960 min -Histogram: 1 0 0 1 0 1 0 0 0 1 -Nghost: 9131 ave 9171 max 9087 min -Histogram: 1 0 0 0 1 0 1 0 0 1 -Neighs: 334259 ave 336108 max 332347 min -Histogram: 1 0 0 1 0 0 1 0 0 1 - -Total # of neighbors = 1337035 -Ave neighs/atom = 41.7823 -Neighbor list builds = 13 -Dangerous builds = 0 - diff --git a/bench/POTENTIALS/log.26Jun12.airebo.1 b/bench/POTENTIALS/log.26Jun12.airebo.1 deleted file mode 100644 index 9d3477f79e..0000000000 --- a/bench/POTENTIALS/log.26Jun12.airebo.1 +++ /dev/null @@ -1,63 +0,0 @@ -LAMMPS (29 Jun 2012) -# AIREBO polyethelene benchmark - -units metal -atom_style atomic - -read_data data.airebo - orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579) - 1 by 1 by 1 MPI processor grid - 60 atoms - -replicate 17 16 2 - orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158) - 1 by 1 by 1 MPI processor grid - 32640 atoms - -neighbor 0.5 bin -neigh_modify delay 5 every 1 - -pair_style airebo 3.0 1 1 -pair_coeff * * CH.airebo C H - -velocity all create 300.0 761341 - -fix 1 all nve -timestep 0.0005 - -thermo 10 -run 100 -Memory usage per processor = 105.507 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 300 -139299.7 0 -138034.03 8830.3329 - 10 143.00954 -138633.58 0 -138030.23 32329.276 - 20 219.32814 -138956.58 0 -138031.25 -3487.5421 - 30 120.47567 -138535.14 0 -138026.86 11367.446 - 40 158.54609 -138696.2 0 -138027.31 13272.949 - 50 92.336357 -138415.63 0 -138026.07 23805.366 - 60 182.26046 -138797.42 0 -138028.48 33008.508 - 70 153.25324 -138676.08 0 -138029.52 3951.7505 - 80 173.39519 -138762.84 0 -138031.3 20742.112 - 90 193.98121 -138849.35 0 -138030.96 -10033.519 - 100 193.18028 -138846.08 0 -138031.07 31990.015 -Loop time of 106.235 on 1 procs for 100 steps with 32640 atoms - -Pair time (%) = 97.6504 (91.919) -Neigh time (%) = 8.44267 (7.94714) -Comm time (%) = 0.0546622 (0.0514539) -Outpt time (%) = 0.00114608 (0.00107881) -Other time (%) = 0.0864127 (0.0813409) - -Nlocal: 32640 ave 32640 max 32640 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 48220 ave 48220 max 48220 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 2.22341e+07 ave 2.22341e+07 max 2.22341e+07 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 22234140 -Ave neighs/atom = 681.193 -Neighbor list builds = 8 -Dangerous builds = 0 diff --git a/bench/POTENTIALS/log.26Jun12.airebo.4 b/bench/POTENTIALS/log.26Jun12.airebo.4 deleted file mode 100644 index 02af1ac38e..0000000000 --- a/bench/POTENTIALS/log.26Jun12.airebo.4 +++ /dev/null @@ -1,63 +0,0 @@ -LAMMPS (29 Jun 2012) -# AIREBO polyethelene benchmark - -units metal -atom_style atomic - -read_data data.airebo - orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579) - 1 by 1 by 4 MPI processor grid - 60 atoms - -replicate 17 16 2 - orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158) - 2 by 2 by 1 MPI processor grid - 32640 atoms - -neighbor 0.5 bin -neigh_modify delay 5 every 1 - -pair_style airebo 3.0 1 1 -pair_coeff * * CH.airebo C H - -velocity all create 300.0 761341 - -fix 1 all nve -timestep 0.0005 - -thermo 10 -run 100 -Memory usage per processor = 29.8097 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 300 -139299.7 0 -138034.03 8830.3329 - 10 143.00954 -138633.58 0 -138030.23 32329.276 - 20 219.32814 -138956.58 0 -138031.25 -3487.5421 - 30 120.47567 -138535.14 0 -138026.86 11367.446 - 40 158.54609 -138696.2 0 -138027.31 13272.949 - 50 92.336357 -138415.63 0 -138026.07 23805.366 - 60 182.26046 -138797.42 0 -138028.48 33008.508 - 70 153.25324 -138676.08 0 -138029.52 3951.7505 - 80 173.39519 -138762.84 0 -138031.3 20742.112 - 90 193.98121 -138849.35 0 -138030.96 -10033.519 - 100 193.18028 -138846.08 0 -138031.07 31990.015 -Loop time of 29.0637 on 4 procs for 100 steps with 32640 atoms - -Pair time (%) = 25.1182 (86.4249) -Neigh time (%) = 2.97429 (10.2337) -Comm time (%) = 0.940242 (3.23511) -Outpt time (%) = 0.000824273 (0.00283609) -Other time (%) = 0.0300676 (0.103454) - -Nlocal: 8160 ave 8177 max 8143 min -Histogram: 1 0 0 1 0 0 1 0 0 1 -Nghost: 22625.5 ave 22644 max 22608 min -Histogram: 1 0 0 1 0 1 0 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 5.55854e+06 ave 5.57118e+06 max 5.54428e+06 min -Histogram: 1 0 0 0 1 0 1 0 0 1 - -Total # of neighbors = 22234140 -Ave neighs/atom = 681.193 -Neighbor list builds = 8 -Dangerous builds = 0 diff --git a/bench/POTENTIALS/log.26Jun12.bop.1 b/bench/POTENTIALS/log.26Jun12.bop.1 deleted file mode 100644 index 9cf953b1ca..0000000000 --- a/bench/POTENTIALS/log.26Jun12.bop.1 +++ /dev/null @@ -1,57 +0,0 @@ -LAMMPS (29 Jun 2012) -# bulk CdTe via BOP - -units metal -atom_style atomic - -lattice custom 6.82884 basis 0.0 0.0 0.0 basis 0.25 0.25 0.25 basis 0.0 0.5 0.5 basis 0.25 0.75 0.75 basis 0.5 0.0 0.5 basis 0.75 0.25 0.75 basis 0.5 0.5 0.0 basis 0.75 0.75 0.25 -Lattice spacing in x,y,z = 6.82884 6.82884 6.82884 -region box block 0 20 0 20 0 10 -create_box 2 box -Created orthogonal box = (0 0 0) to (136.577 136.577 68.2884) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box basis 2 2 basis 4 2 basis 6 2 basis 8 2 -Created 32000 atoms - -pair_style bop 4.9 -pair_coeff * * CdTe.bop Cd Te -mass 1 112.4 -mass 2 127.6 - -communicate single cutoff 14.7 - -velocity all create 1000.0 376847 loop geom - -neighbor 0.1 bin -neigh_modify delay 5 every 1 - -fix 1 all nve - -timestep 0.001 - -run 100 -Memory usage per processor = 73.7078 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1000 -69539.48 0 -65403.285 3468.3799 - 100 572.83068 -67772.68 0 -65403.34 1847.9403 -Loop time of 80.268 on 1 procs for 100 steps with 32000 atoms - -Pair time (%) = 79.1627 (98.623) -Neigh time (%) = 0.973292 (1.21255) -Comm time (%) = 0.051837 (0.0645799) -Outpt time (%) = 0.000120163 (0.000149702) -Other time (%) = 0.0800123 (0.0996815) - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 35071 ave 35071 max 35071 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 141090 ave 141090 max 141090 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 141090 -Ave neighs/atom = 4.40906 -Neighbor list builds = 14 -Dangerous builds = 0 diff --git a/bench/POTENTIALS/log.26Jun12.bop.4 b/bench/POTENTIALS/log.26Jun12.bop.4 deleted file mode 100644 index cbc6d8f748..0000000000 --- a/bench/POTENTIALS/log.26Jun12.bop.4 +++ /dev/null @@ -1,57 +0,0 @@ -LAMMPS (29 Jun 2012) -# bulk CdTe via BOP - -units metal -atom_style atomic - -lattice custom 6.82884 basis 0.0 0.0 0.0 basis 0.25 0.25 0.25 basis 0.0 0.5 0.5 basis 0.25 0.75 0.75 basis 0.5 0.0 0.5 basis 0.75 0.25 0.75 basis 0.5 0.5 0.0 basis 0.75 0.75 0.25 -Lattice spacing in x,y,z = 6.82884 6.82884 6.82884 -region box block 0 20 0 20 0 10 -create_box 2 box -Created orthogonal box = (0 0 0) to (136.577 136.577 68.2884) - 2 by 2 by 1 MPI processor grid -create_atoms 1 box basis 2 2 basis 4 2 basis 6 2 basis 8 2 -Created 32000 atoms - -pair_style bop 4.9 -pair_coeff * * CdTe.bop Cd Te -mass 1 112.4 -mass 2 127.6 - -communicate single cutoff 14.7 - -velocity all create 1000.0 376847 loop geom - -neighbor 0.1 bin -neigh_modify delay 5 every 1 - -fix 1 all nve - -timestep 0.001 - -run 100 -Memory usage per processor = 26.6187 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1000 -69539.48 0 -65403.285 3468.3799 - 100 572.83068 -67772.68 0 -65403.34 1847.9403 -Loop time of 20.6725 on 4 procs for 100 steps with 32000 atoms - -Pair time (%) = 19.6654 (95.1287) -Neigh time (%) = 0.355175 (1.71811) -Comm time (%) = 0.625993 (3.02815) -Outpt time (%) = 7.26581e-05 (0.000351473) -Other time (%) = 0.025782 (0.124717) - -Nlocal: 8000 ave 8005 max 7996 min -Histogram: 1 0 1 0 0 1 0 0 0 1 -Nghost: 15171 ave 15175 max 15166 min -Histogram: 1 0 0 0 1 0 0 1 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 35272.5 ave 35327 max 35221 min -Histogram: 1 0 0 1 0 1 0 0 0 1 - -Total # of neighbors = 141090 -Ave neighs/atom = 4.40906 -Neighbor list builds = 14 -Dangerous builds = 0 diff --git a/bench/POTENTIALS/log.26Jun12.comb.1 b/bench/POTENTIALS/log.26Jun12.comb.1 deleted file mode 100644 index 6a55c3d23b..0000000000 --- a/bench/POTENTIALS/log.26Jun12.comb.1 +++ /dev/null @@ -1,71 +0,0 @@ -LAMMPS (29 Jun 2012) -# SiO2 for COMB potential - -units metal -atom_style charge - -read_data data.comb - triclinic box = (0 0 0) to (74.58 74.58 83.064) with tilt (0 0 0) - 1 by 1 by 1 MPI processor grid - 32400 atoms - -mass 1 28.0855 -group type1 type 1 -10800 atoms in group type1 -compute charge1 type1 property/atom q -compute q1 type1 reduce ave c_charge1 -mass 2 16.00 -group type2 type 2 -21600 atoms in group type2 -compute charge2 type2 property/atom q -compute q2 type2 reduce ave c_charge2 - -pair_style comb -pair_coeff * * ffield.comb Si O -neighbor 0.5 bin -neigh_modify every 10 delay 0 check yes - -timestep 0.0002 - -thermo_style custom step temp etotal pe evdwl ecoul c_q1 c_q2 press vol -thermo_modify norm yes -velocity all create 300.0 3482028 -fix 1 all nvt temp 300.0 300.0 0.1 -fix 2 all qeq/comb 10 0.001 file fq.out - -thermo 10 -run 100 -Memory usage per processor = 95.0552 Mbytes -Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Press Volume - 0 300 -6.800513 -6.8392899 4.6301362 -11.469426 2.8887101 -1.444355 14558.344 462016.62 - 10 271.62515 -6.8007192 -6.8358285 4.6332165 -11.469045 2.8882392 -1.4441196 14514.953 462016.62 - 20 238.98408 -6.8009297 -6.8318199 4.6310324 -11.462852 2.8879087 -1.4439543 13651.411 462016.62 - 30 210.3787 -6.8010518 -6.8282445 4.6294419 -11.457686 2.8878659 -1.4439329 12043.903 462016.62 - 40 193.1516 -6.8010917 -6.8260577 4.6290792 -11.455137 2.8882154 -1.4441076 9835.5857 462016.62 - 50 191.94742 -6.8010622 -6.8258726 4.630419 -11.456292 2.8890872 -1.4445436 6942.5175 462016.62 - 60 207.61185 -6.800982 -6.8278171 4.63437 -11.462187 2.8904146 -1.4452072 3246.4843 462016.62 - 70 236.98233 -6.8008686 -6.8315 4.6406466 -11.472147 2.8920875 -1.4460437 -1291.732 462016.62 - 80 273.85158 -6.800735 -6.8361321 4.6488576 -11.48499 2.894141 -1.4470705 -6592.9936 462016.62 - 90 310.76808 -6.8006054 -6.8407741 4.6597903 -11.500564 2.8962597 -1.4481298 -12439.324 462016.62 - 100 340.98434 -6.8004987 -6.844573 4.67158 -11.516153 2.8982813 -1.4491406 -18618.072 462016.62 -Loop time of 648.075 on 1 procs for 100 steps with 32400 atoms - -Pair time (%) = 151.932 (23.4435) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0529873 (0.00817611) -Outpt time (%) = 0.0037415 (0.000577325) -Other time (%) = 496.087 (76.5477) - -Nlocal: 32400 ave 32400 max 32400 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 42400 ave 42400 max 42400 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 1.85289e+07 ave 1.85289e+07 max 1.85289e+07 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 18528904 -Ave neighs/atom = 571.88 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/bench/POTENTIALS/log.26Jun12.comb.4 b/bench/POTENTIALS/log.26Jun12.comb.4 deleted file mode 100644 index 56318da195..0000000000 --- a/bench/POTENTIALS/log.26Jun12.comb.4 +++ /dev/null @@ -1,71 +0,0 @@ -LAMMPS (29 Jun 2012) -# SiO2 for COMB potential - -units metal -atom_style charge - -read_data data.comb - triclinic box = (0 0 0) to (74.58 74.58 83.064) with tilt (0 0 0) - 1 by 2 by 2 MPI processor grid - 32400 atoms - -mass 1 28.0855 -group type1 type 1 -10800 atoms in group type1 -compute charge1 type1 property/atom q -compute q1 type1 reduce ave c_charge1 -mass 2 16.00 -group type2 type 2 -21600 atoms in group type2 -compute charge2 type2 property/atom q -compute q2 type2 reduce ave c_charge2 - -pair_style comb -pair_coeff * * ffield.comb Si O -neighbor 0.5 bin -neigh_modify every 10 delay 0 check yes - -timestep 0.0002 - -thermo_style custom step temp etotal pe evdwl ecoul c_q1 c_q2 press vol -thermo_modify norm yes -velocity all create 300.0 3482028 -fix 1 all nvt temp 300.0 300.0 0.1 -fix 2 all qeq/comb 10 0.001 file fq.out - -thermo 10 -run 100 -Memory usage per processor = 26.6527 Mbytes -Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Press Volume - 0 300 -6.800513 -6.8392899 4.6301362 -11.469426 2.8887101 -1.444355 14558.344 462016.62 - 10 271.62515 -6.8007192 -6.8358285 4.6332165 -11.469045 2.8882392 -1.4441196 14514.953 462016.62 - 20 238.98408 -6.8009297 -6.8318199 4.6310324 -11.462852 2.8879087 -1.4439543 13651.411 462016.62 - 30 210.3787 -6.8010518 -6.8282445 4.6294419 -11.457686 2.8878659 -1.4439329 12043.903 462016.62 - 40 193.1516 -6.8010917 -6.8260577 4.6290792 -11.455137 2.8882154 -1.4441076 9835.5857 462016.62 - 50 191.94742 -6.8010622 -6.8258726 4.630419 -11.456292 2.8890872 -1.4445436 6942.5175 462016.62 - 60 207.61185 -6.800982 -6.8278171 4.63437 -11.462187 2.8904146 -1.4452072 3246.4843 462016.62 - 70 236.98233 -6.8008686 -6.8315 4.6406466 -11.472147 2.8920875 -1.4460437 -1291.732 462016.62 - 80 273.85158 -6.800735 -6.8361321 4.6488576 -11.48499 2.894141 -1.4470705 -6592.9936 462016.62 - 90 310.76808 -6.8006054 -6.8407741 4.6597903 -11.500564 2.8962597 -1.4481298 -12439.324 462016.62 - 100 340.98434 -6.8004987 -6.844573 4.67158 -11.516153 2.8982813 -1.4491406 -18618.072 462016.62 -Loop time of 166.681 on 4 procs for 100 steps with 32400 atoms - -Pair time (%) = 38.5193 (23.1097) -Neigh time (%) = 0 (0) -Comm time (%) = 0.700634 (0.420345) -Outpt time (%) = 0.00150448 (0.000902613) -Other time (%) = 127.459 (76.4691) - -Nlocal: 8100 ave 8106 max 8094 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 20650 ave 20686 max 20614 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 4.63223e+06 ave 4.63577e+06 max 4.62881e+06 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 18528904 -Ave neighs/atom = 571.88 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/bench/POTENTIALS/log.26Jun12.dpd.1 b/bench/POTENTIALS/log.26Jun12.dpd.1 deleted file mode 100644 index 28fcf7f7c2..0000000000 --- a/bench/POTENTIALS/log.26Jun12.dpd.1 +++ /dev/null @@ -1,52 +0,0 @@ -LAMMPS (29 Jun 2012) -# DPD benchmark - -units lj -atom_style atomic -communicate single vel yes - -lattice fcc 3.0 -Lattice spacing in x,y,z = 1.10064 1.10064 1.10064 -region box block 0 20 0 20 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (22.0128 22.0128 22.0128) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 32000 atoms -mass 1 1.0 - -velocity all create 1.0 87287 loop geom - -pair_style dpd 1.0 1.0 928948 -pair_coeff 1 1 25.0 4.5 - -neighbor 0.5 bin -neigh_modify delay 0 every 1 - -fix 1 all nve -timestep 0.04 - -run 100 -Memory usage per processor = 11.134 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1 3.6872574 0 5.1872105 28.880274 - 100 1.0246036 4.5727353 0 6.1095927 23.859969 -Loop time of 3.91185 on 1 procs for 100 steps with 32000 atoms - -Pair time (%) = 1.94669 (49.7639) -Neigh time (%) = 1.80933 (46.2524) -Comm time (%) = 0.0754168 (1.92791) -Outpt time (%) = 0.00010705 (0.00273656) -Other time (%) = 0.0803113 (2.05303) - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 14981 ave 14981 max 14981 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 660587 ave 660587 max 660587 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 660587 -Ave neighs/atom = 20.6433 -Neighbor list builds = 50 -Dangerous builds = 0 diff --git a/bench/POTENTIALS/log.26Jun12.dpd.4 b/bench/POTENTIALS/log.26Jun12.dpd.4 deleted file mode 100644 index 0106abbbf9..0000000000 --- a/bench/POTENTIALS/log.26Jun12.dpd.4 +++ /dev/null @@ -1,52 +0,0 @@ -LAMMPS (29 Jun 2012) -# DPD benchmark - -units lj -atom_style atomic -communicate single vel yes - -lattice fcc 3.0 -Lattice spacing in x,y,z = 1.10064 1.10064 1.10064 -region box block 0 20 0 20 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (22.0128 22.0128 22.0128) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 32000 atoms -mass 1 1.0 - -velocity all create 1.0 87287 loop geom - -pair_style dpd 1.0 1.0 928948 -pair_coeff 1 1 25.0 4.5 - -neighbor 0.5 bin -neigh_modify delay 0 every 1 - -fix 1 all nve -timestep 0.04 - -run 100 -Memory usage per processor = 3.88609 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1 3.6872574 0 5.1872105 28.911346 - 100 1.0219182 4.5817845 0 6.1146139 23.803115 -Loop time of 1.10533 on 4 procs for 100 steps with 32000 atoms - -Pair time (%) = 0.521759 (47.2037) -Neigh time (%) = 0.488133 (44.1616) -Comm time (%) = 0.0682133 (6.17129) -Outpt time (%) = 7.55787e-05 (0.00683763) -Other time (%) = 0.0271527 (2.45652) - -Nlocal: 8000 ave 8014 max 7986 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -Nghost: 6744 ave 6764 max 6726 min -Histogram: 1 0 0 1 0 1 0 0 0 1 -Neighs: 165107 ave 166433 max 163419 min -Histogram: 1 0 1 0 0 0 0 0 0 2 - -Total # of neighbors = 660428 -Ave neighs/atom = 20.6384 -Neighbor list builds = 50 -Dangerous builds = 0 diff --git a/bench/POTENTIALS/log.26Jun12.eam.1 b/bench/POTENTIALS/log.26Jun12.eam.1 deleted file mode 100644 index f819d474e4..0000000000 --- a/bench/POTENTIALS/log.26Jun12.eam.1 +++ /dev/null @@ -1,51 +0,0 @@ -LAMMPS (29 Jun 2012) -# bulk Cu in EAM - -units metal -atom_style atomic - -lattice fcc 3.615 -Lattice spacing in x,y,z = 3.615 3.615 3.615 -region box block 0 20 0 20 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (72.3 72.3 72.3) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 32000 atoms - -pair_style eam -pair_coeff 1 1 Cu_u3.eam - -velocity all create 1600.0 376847 loop geom - -neighbor 1.0 bin -neigh_modify delay 5 every 1 - -fix 1 all nve - -timestep 0.005 - -run 100 -Memory usage per processor = 15.3728 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1600 -113280 0 -106662.09 18703.573 - 100 801.832 -109957.3 0 -106640.77 51322.821 -Loop time of 5.98814 on 1 procs for 100 steps with 32000 atoms - -Pair time (%) = 5.27792 (88.1396) -Neigh time (%) = 0.601851 (10.0507) -Comm time (%) = 0.0318148 (0.531297) -Outpt time (%) = 0.000111103 (0.00185539) -Other time (%) = 0.0764399 (1.27652) - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 19909 ave 19909 max 19909 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1.20778e+06 ave 1.20778e+06 max 1.20778e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1207784 -Ave neighs/atom = 37.7433 -Neighbor list builds = 13 -Dangerous builds = 0 diff --git a/bench/POTENTIALS/log.26Jun12.eam.4 b/bench/POTENTIALS/log.26Jun12.eam.4 deleted file mode 100644 index f01387cd54..0000000000 --- a/bench/POTENTIALS/log.26Jun12.eam.4 +++ /dev/null @@ -1,51 +0,0 @@ -LAMMPS (29 Jun 2012) -# bulk Cu in EAM - -units metal -atom_style atomic - -lattice fcc 3.615 -Lattice spacing in x,y,z = 3.615 3.615 3.615 -region box block 0 20 0 20 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (72.3 72.3 72.3) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 32000 atoms - -pair_style eam -pair_coeff 1 1 Cu_u3.eam - -velocity all create 1600.0 376847 loop geom - -neighbor 1.0 bin -neigh_modify delay 5 every 1 - -fix 1 all nve - -timestep 0.005 - -run 100 -Memory usage per processor = 4.92442 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1600 -113280 0 -106662.09 18703.573 - 100 801.832 -109957.3 0 -106640.77 51322.821 -Loop time of 1.56165 on 4 procs for 100 steps with 32000 atoms - -Pair time (%) = 1.35187 (86.5672) -Neigh time (%) = 0.153887 (9.85413) -Comm time (%) = 0.0361158 (2.31267) -Outpt time (%) = 6.85453e-05 (0.0043893) -Other time (%) = 0.0197011 (1.26156) - -Nlocal: 8000 ave 8008 max 7993 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Nghost: 9130.25 ave 9138 max 9122 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 301946 ave 302392 max 301360 min -Histogram: 1 0 0 0 1 0 0 0 1 1 - -Total # of neighbors = 1207784 -Ave neighs/atom = 37.7433 -Neighbor list builds = 13 -Dangerous builds = 0 diff --git a/bench/POTENTIALS/log.26Jun12.eim.1 b/bench/POTENTIALS/log.26Jun12.eim.1 deleted file mode 100644 index 40176e9036..0000000000 --- a/bench/POTENTIALS/log.26Jun12.eim.1 +++ /dev/null @@ -1,53 +0,0 @@ -LAMMPS (29 Jun 2012) -# EIM benchmark -# if run long enough (e.g. 1M steps), the unstable CsCl form of a NaCl single -# crystal can be annealed to the correct NaCl type of NaCl polycrystals - -units metal -atom_style atomic - -read_data data.eim - orthogonal box = (-0.5 -0.5 -0.5) to (71.58 143.66 71.58) - 1 by 1 by 1 MPI processor grid - 32000 atoms - 32000 velocities - -pair_style eim -pair_coeff * * Na Cl ffield.eim Na Cl - -neighbor 0.3 bin -neigh_modify delay 0 every 1 - -timestep 0.0005 -thermo_style custom step pe pxx pyy pzz temp - -velocity all create 1400.0 43454 dist gaussian mom yes - -fix int all npt temp 1400.0 1400.0 0.1 aniso 0.0 0.0 0.1 -# anneal in much longer run -#fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1 - -run 100 -Memory usage per processor = 16.2156 Mbytes -Step PotEng Pxx Pyy Pzz Temp - 0 -90567.58 -117883.6 -118039.81 -117894.07 1400 - 100 -91997.012 -4104.7052 -4138.276 -4145.8936 944.10136 -Loop time of 17.9236 on 1 procs for 100 steps with 32000 atoms - -Pair time (%) = 15.6228 (87.1633) -Neigh time (%) = 2.00511 (11.187) -Comm time (%) = 0.0502045 (0.280103) -Outpt time (%) = 0.000332117 (0.00185296) -Other time (%) = 0.245142 (1.36771) - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 21505 ave 21505 max 21505 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1.5839e+06 ave 1.5839e+06 max 1.5839e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1583901 -Ave neighs/atom = 49.4969 -Neighbor list builds = 37 -Dangerous builds = 12 diff --git a/bench/POTENTIALS/log.26Jun12.eim.4 b/bench/POTENTIALS/log.26Jun12.eim.4 deleted file mode 100644 index f87d103790..0000000000 --- a/bench/POTENTIALS/log.26Jun12.eim.4 +++ /dev/null @@ -1,53 +0,0 @@ -LAMMPS (29 Jun 2012) -# EIM benchmark -# if run long enough (e.g. 1M steps), the unstable CsCl form of a NaCl single -# crystal can be annealed to the correct NaCl type of NaCl polycrystals - -units metal -atom_style atomic - -read_data data.eim - orthogonal box = (-0.5 -0.5 -0.5) to (71.58 143.66 71.58) - 1 by 4 by 1 MPI processor grid - 32000 atoms - 32000 velocities - -pair_style eim -pair_coeff * * Na Cl ffield.eim Na Cl - -neighbor 0.3 bin -neigh_modify delay 0 every 1 - -timestep 0.0005 -thermo_style custom step pe pxx pyy pzz temp - -velocity all create 1400.0 43454 dist gaussian mom yes - -fix int all npt temp 1400.0 1400.0 0.1 aniso 0.0 0.0 0.1 -# anneal in much longer run -#fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1 - -run 100 -Memory usage per processor = 4.81914 Mbytes -Step PotEng Pxx Pyy Pzz Temp - 0 -90567.58 -117883.6 -118039.81 -117894.07 1400 - 100 -91997.012 -4104.7052 -4138.276 -4145.8936 944.10136 -Loop time of 4.64014 on 4 procs for 100 steps with 32000 atoms - -Pair time (%) = 4.00505 (86.3132) -Neigh time (%) = 0.510816 (11.0086) -Comm time (%) = 0.0515542 (1.11105) -Outpt time (%) = 0.000117719 (0.00253697) -Other time (%) = 0.0726004 (1.56462) - -Nlocal: 8000 ave 8000 max 8000 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 9460.25 ave 9469 max 9449 min -Histogram: 1 0 0 0 0 1 0 1 0 1 -Neighs: 395975 ave 397239 max 394616 min -Histogram: 1 0 0 1 0 0 0 1 0 1 - -Total # of neighbors = 1583901 -Ave neighs/atom = 49.4969 -Neighbor list builds = 37 -Dangerous builds = 12 diff --git a/bench/POTENTIALS/log.26Jun12.fene.1 b/bench/POTENTIALS/log.26Jun12.fene.1 deleted file mode 100644 index 95f1a398db..0000000000 --- a/bench/POTENTIALS/log.26Jun12.fene.1 +++ /dev/null @@ -1,58 +0,0 @@ -LAMMPS (29 Jun 2012) -# FENE beadspring benchmark - -units lj -atom_style bond -special_bonds fene - -read_data data.fene - 1 = max bonds/atom - orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796) - 1 by 1 by 1 MPI processor grid - 32000 atoms - 32000 velocities - 31680 bonds - 2 = max # of 1-2 neighbors - 2 = max # of special neighbors - -neighbor 0.4 bin -neigh_modify delay 5 every 1 - -bond_style fene -bond_coeff 1 30.0 1.5 1.0 1.0 - -pair_style lj/cut 1.12 -pair_modify shift yes -pair_coeff 1 1 1.0 1.0 1.12 - -fix 1 all nve -fix 2 all langevin 1.0 1.0 10.0 904297 - -timestep 0.012 - -run 100 -Memory usage per processor = 11.5156 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0.97029772 0.44484087 20.494523 22.394765 4.6721833 - 100 0.9729966 0.4361122 20.507698 22.40326 4.6548819 -Loop time of 0.916534 on 1 procs for 100 steps with 32000 atoms - -Pair time (%) = 0.200358 (21.8604) -Bond time (%) = 0.0873125 (9.52637) -Neigh time (%) = 0.367993 (40.1505) -Comm time (%) = 0.0293641 (3.20382) -Outpt time (%) = 0.000102043 (0.0111336) -Other time (%) = 0.231404 (25.2478) - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 9493 ave 9493 max 9493 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 155873 ave 155873 max 155873 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 155873 -Ave neighs/atom = 4.87103 -Ave special neighs/atom = 1.98 -Neighbor list builds = 20 -Dangerous builds = 20 diff --git a/bench/POTENTIALS/log.26Jun12.fene.4 b/bench/POTENTIALS/log.26Jun12.fene.4 deleted file mode 100644 index 5469c14f1a..0000000000 --- a/bench/POTENTIALS/log.26Jun12.fene.4 +++ /dev/null @@ -1,58 +0,0 @@ -LAMMPS (29 Jun 2012) -# FENE beadspring benchmark - -units lj -atom_style bond -special_bonds fene - -read_data data.fene - 1 = max bonds/atom - orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796) - 1 by 2 by 2 MPI processor grid - 32000 atoms - 32000 velocities - 31680 bonds - 2 = max # of 1-2 neighbors - 2 = max # of special neighbors - -neighbor 0.4 bin -neigh_modify delay 5 every 1 - -bond_style fene -bond_coeff 1 30.0 1.5 1.0 1.0 - -pair_style lj/cut 1.12 -pair_modify shift yes -pair_coeff 1 1 1.0 1.0 1.12 - -fix 1 all nve -fix 2 all langevin 1.0 1.0 10.0 904297 - -timestep 0.012 - -run 100 -Memory usage per processor = 4.85535 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0.97029772 0.44484087 20.494523 22.394765 4.6721833 - 100 0.9736748 0.44378481 20.502389 22.40664 4.7809557 -Loop time of 0.242779 on 4 procs for 100 steps with 32000 atoms - -Pair time (%) = 0.0495595 (20.4134) -Bond time (%) = 0.0221654 (9.12986) -Neigh time (%) = 0.0930593 (38.3309) -Comm time (%) = 0.019502 (8.03285) -Outpt time (%) = 5.23329e-05 (0.0215558) -Other time (%) = 0.0584403 (24.0714) - -Nlocal: 8000 ave 8023 max 7978 min -Histogram: 1 0 0 0 1 1 0 0 0 1 -Nghost: 4158.75 ave 4175 max 4145 min -Histogram: 1 0 1 0 0 0 1 0 0 1 -Neighs: 38940 ave 39184 max 38640 min -Histogram: 1 0 0 0 0 1 1 0 0 1 - -Total # of neighbors = 155760 -Ave neighs/atom = 4.8675 -Ave special neighs/atom = 1.98 -Neighbor list builds = 20 -Dangerous builds = 20 diff --git a/bench/POTENTIALS/log.26Jun12.granular.1 b/bench/POTENTIALS/log.26Jun12.granular.1 deleted file mode 100644 index d793302a7a..0000000000 --- a/bench/POTENTIALS/log.26Jun12.granular.1 +++ /dev/null @@ -1,61 +0,0 @@ -LAMMPS (30 Jun 2012) -# granular chute flow - -units lj -atom_style sphere -boundary p p fs -newton off -communicate single vel yes - -read_data data.granular - orthogonal box = (0 0 0) to (40 20 37.2886) - 1 by 1 by 1 MPI processor grid - 32000 atoms - 32000 velocities - -pair_style gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 0 -pair_coeff * * - -neighbor 0.1 bin -neigh_modify delay 5 every 1 - -timestep 0.0001 - -group bottom type 2 -912 atoms in group bottom -group active subtract all bottom -31088 atoms in group active -neigh_modify exclude group bottom bottom - -fix 1 all gravity 1.0 chute 26.0 -fix 2 bottom freeze -fix 3 active nve/sphere - -compute 1 all erotate/sphere -thermo_style custom step atoms ke c_1 vol -thermo_modify norm no - -run 100 -Memory usage per processor = 35.056 Mbytes -Step Atoms KinEng 1 Volume - 0 32000 784139.13 1601.1263 29833.783 - 100 32000 784292.08 1571.0968 29834.707 -Loop time of 0.666637 on 1 procs for 100 steps with 32000 atoms - -Pair time (%) = 0.411868 (61.783) -Neigh time (%) = 0.049587 (7.43838) -Comm time (%) = 0.0233159 (3.49754) -Outpt time (%) = 0.000216007 (0.0324025) -Other time (%) = 0.18165 (27.2487) - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 5463 ave 5463 max 5463 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 115133 ave 115133 max 115133 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 115133 -Ave neighs/atom = 3.59791 -Neighbor list builds = 2 -Dangerous builds = 0 diff --git a/bench/POTENTIALS/log.26Jun12.granular.4 b/bench/POTENTIALS/log.26Jun12.granular.4 deleted file mode 100644 index abc7d9d972..0000000000 --- a/bench/POTENTIALS/log.26Jun12.granular.4 +++ /dev/null @@ -1,61 +0,0 @@ -LAMMPS (30 Jun 2012) -# granular chute flow - -units lj -atom_style sphere -boundary p p fs -newton off -communicate single vel yes - -read_data data.granular - orthogonal box = (0 0 0) to (40 20 37.2886) - 2 by 1 by 2 MPI processor grid - 32000 atoms - 32000 velocities - -pair_style gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 0 -pair_coeff * * - -neighbor 0.1 bin -neigh_modify delay 5 every 1 - -timestep 0.0001 - -group bottom type 2 -912 atoms in group bottom -group active subtract all bottom -31088 atoms in group active -neigh_modify exclude group bottom bottom - -fix 1 all gravity 1.0 chute 26.0 -fix 2 bottom freeze -fix 3 active nve/sphere - -compute 1 all erotate/sphere -thermo_style custom step atoms ke c_1 vol -thermo_modify norm no - -run 100 -Memory usage per processor = 15.3108 Mbytes -Step Atoms KinEng 1 Volume - 0 32000 784139.13 1601.1263 29833.783 - 100 32000 784292.08 1571.0968 29834.707 -Loop time of 0.155661 on 4 procs for 100 steps with 32000 atoms - -Pair time (%) = 0.0724595 (46.5496) -Neigh time (%) = 0.0113012 (7.26016) -Comm time (%) = 0.0168278 (10.8105) -Outpt time (%) = 0.000223458 (0.143554) -Other time (%) = 0.0548489 (35.2362) - -Nlocal: 8000 ave 8008 max 7992 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 2439 ave 2450 max 2428 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 29500.5 ave 30488 max 28513 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 118002 -Ave neighs/atom = 3.68756 -Neighbor list builds = 2 -Dangerous builds = 0 diff --git a/bench/POTENTIALS/log.26Jun12.lj.1 b/bench/POTENTIALS/log.26Jun12.lj.1 deleted file mode 100644 index b86c3ac3ae..0000000000 --- a/bench/POTENTIALS/log.26Jun12.lj.1 +++ /dev/null @@ -1,50 +0,0 @@ -LAMMPS (29 Jun 2012) -# 3d Lennard-Jones melt - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 -region box block 0 20 0 20 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 32000 atoms -mass 1 1.0 - -velocity all create 1.44 87287 loop geom - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify delay 5 every 1 - -fix 1 all nve - -run 100 -Memory usage per processor = 14.4474 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.44 -6.7733681 0 -4.6134356 -5.0197073 - 100 0.75745998 -5.7584998 0 -4.6223453 0.20729996 -Loop time of 2.56328 on 1 procs for 100 steps with 32000 atoms - -Pair time (%) = 1.93274 (75.4008) -Neigh time (%) = 0.53491 (20.8682) -Comm time (%) = 0.0289466 (1.12928) -Outpt time (%) = 0.000109911 (0.0042879) -Other time (%) = 0.0665786 (2.5974) - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 19669 ave 19669 max 19669 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1.20318e+06 ave 1.20318e+06 max 1.20318e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1203176 -Ave neighs/atom = 37.5992 -Neighbor list builds = 11 -Dangerous builds = 0 diff --git a/bench/POTENTIALS/log.26Jun12.lj.4 b/bench/POTENTIALS/log.26Jun12.lj.4 deleted file mode 100644 index 16e2ee7663..0000000000 --- a/bench/POTENTIALS/log.26Jun12.lj.4 +++ /dev/null @@ -1,50 +0,0 @@ -LAMMPS (29 Jun 2012) -# 3d Lennard-Jones melt - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 -region box block 0 20 0 20 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 32000 atoms -mass 1 1.0 - -velocity all create 1.44 87287 loop geom - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify delay 5 every 1 - -fix 1 all nve - -run 100 -Memory usage per processor = 4.61801 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.44 -6.7733681 0 -4.6134356 -5.0197073 - 100 0.75745998 -5.7584998 0 -4.6223453 0.20729996 -Loop time of 0.720234 on 4 procs for 100 steps with 32000 atoms - -Pair time (%) = 0.515158 (71.5264) -Neigh time (%) = 0.143012 (19.8563) -Comm time (%) = 0.0423787 (5.88401) -Outpt time (%) = 0.000118494 (0.0164522) -Other time (%) = 0.0195675 (2.71682) - -Nlocal: 8000 ave 8041 max 7958 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 9011 ave 9065 max 8961 min -Histogram: 1 1 0 0 0 0 0 1 0 1 -Neighs: 300794 ave 304843 max 297317 min -Histogram: 1 0 0 1 1 0 0 0 0 1 - -Total # of neighbors = 1203176 -Ave neighs/atom = 37.5992 -Neighbor list builds = 11 -Dangerous builds = 0 diff --git a/bench/POTENTIALS/log.26Jun12.meam.1 b/bench/POTENTIALS/log.26Jun12.meam.1 deleted file mode 100644 index a154467db9..0000000000 --- a/bench/POTENTIALS/log.26Jun12.meam.1 +++ /dev/null @@ -1,55 +0,0 @@ -LAMMPS (29 Jun 2012) -# bulk Ni in MEAM - -units metal -atom_style atomic - -lattice fcc 3.52 -Lattice spacing in x,y,z = 3.52 3.52 3.52 -region box block 0 20 0 20 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (70.4 70.4 70.4) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 32000 atoms - -pair_style meam -pair_coeff * * library.meam Ni4 Ni.meam Ni4 - -velocity all create 1600.0 376847 loop geom - -neighbor 1.0 bin -neigh_modify delay 5 every 1 - -fix 1 all nve - -timestep 0.005 -thermo 50 - -run 100 -Memory usage per processor = 56.0952 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1600 -142400 0 -135782.09 20259.18 - 50 885.10702 -139411.51 0 -135750.54 32425.433 - 100 895.5097 -139454.3 0 -135750.3 31804.187 -Loop time of 42.1683 on 1 procs for 100 steps with 32000 atoms - -Pair time (%) = 41.4542 (98.3066) -Neigh time (%) = 0.597845 (1.41776) -Comm time (%) = 0.0312274 (0.0740541) -Outpt time (%) = 0.000230074 (0.000545609) -Other time (%) = 0.084774 (0.201037) - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 13576 ave 13576 max 13576 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 780360 ave 780360 max 780360 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 1.56072e+06 ave 1.56072e+06 max 1.56072e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1560720 -Ave neighs/atom = 48.7725 -Neighbor list builds = 8 -Dangerous builds = 0 diff --git a/bench/POTENTIALS/log.26Jun12.meam.4 b/bench/POTENTIALS/log.26Jun12.meam.4 deleted file mode 100644 index 0a13696e5c..0000000000 --- a/bench/POTENTIALS/log.26Jun12.meam.4 +++ /dev/null @@ -1,55 +0,0 @@ -LAMMPS (29 Jun 2012) -# bulk Ni in MEAM - -units metal -atom_style atomic - -lattice fcc 3.52 -Lattice spacing in x,y,z = 3.52 3.52 3.52 -region box block 0 20 0 20 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (70.4 70.4 70.4) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 32000 atoms - -pair_style meam -pair_coeff * * library.meam Ni4 Ni.meam Ni4 - -velocity all create 1600.0 376847 loop geom - -neighbor 1.0 bin -neigh_modify delay 5 every 1 - -fix 1 all nve - -timestep 0.005 -thermo 50 - -run 100 -Memory usage per processor = 18.4054 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1600 -142400 0 -135782.09 20259.18 - 50 885.10702 -139411.51 0 -135750.54 32425.433 - 100 895.5097 -139454.3 0 -135750.3 31804.187 -Loop time of 11.2927 on 4 procs for 100 steps with 32000 atoms - -Pair time (%) = 10.9598 (97.0519) -Neigh time (%) = 0.155562 (1.37754) -Comm time (%) = 0.149276 (1.32188) -Outpt time (%) = 0.000140548 (0.00124459) -Other time (%) = 0.0279386 (0.247404) - -Nlocal: 8000 ave 8045 max 7947 min -Histogram: 1 0 0 1 0 0 0 1 0 1 -Nghost: 6066.75 ave 6120 max 6021 min -Histogram: 1 0 1 0 0 0 1 0 0 1 -Neighs: 195090 ave 196403 max 193697 min -Histogram: 1 0 0 1 0 0 0 1 0 1 -FullNghs: 390180 ave 392616 max 387490 min -Histogram: 1 0 0 1 0 0 0 1 0 1 - -Total # of neighbors = 1560720 -Ave neighs/atom = 48.7725 -Neighbor list builds = 8 -Dangerous builds = 0 diff --git a/bench/POTENTIALS/log.26Jun12.peri.1 b/bench/POTENTIALS/log.26Jun12.peri.1 deleted file mode 100644 index b920e441ea..0000000000 --- a/bench/POTENTIALS/log.26Jun12.peri.1 +++ /dev/null @@ -1,187 +0,0 @@ -LAMMPS (29 Jun 2012) -# Crack growth in notched 3D Peridynamic block - -# Mesh spacing -variable h equal 5.00e-4 -# Peridynamic horizon -variable delta equal 3.0*${h} -variable delta equal 3.0*0.00050000000000000001041 -# Height of plate (meters) -variable height equal 31.5*${h} -variable height equal 31.5*0.00050000000000000001041 -# Width of plate (meters) -variable width equal 39.5*${h} -variable width equal 39.5*0.00050000000000000001041 -# Thickness of plate (meters) -variable depth equal 24.5*${h} -variable depth equal 24.5*0.00050000000000000001041 -# Height of notch -variable crackheight equal 10*${h} -variable crackheight equal 10*0.00050000000000000001041 -# Density of plate -variable mydensity equal 2440.0 -# Elastic modulus of material -variable myE equal 72.0e9 -# Strain energy release rate at branching -variable myG equal 135.0 -# constant, but define it as a variable here -variable pi equal 3.14159265358979323846 - -units si -boundary s s s -atom_style peri -atom_modify map array -variable myskin equal 2.0*${h} -variable myskin equal 2.0*0.00050000000000000001041 -neighbor ${myskin} bin -neighbor 0.0010000000000000000208 bin - -lattice sc $h -lattice sc 0.00050000000000000001041 -Lattice spacing in x,y,z = 0.0005 0.0005 0.0005 -variable myxmin equal 0.0 -variable myxmax equal ${width} -variable myxmax equal 0.019750000000000000194 -variable myymin equal 0.0 -variable myymax equal ${height} -variable myymax equal 0.015750000000000000111 -variable myzmin equal 0.0 -variable myzmax equal ${depth} -variable myzmax equal 0.012250000000000000472 -region plate block ${myxmin} ${myxmax} ${myymin} ${myymax} ${myzmin} ${myzmax} units box -region plate block 0 ${myxmax} ${myymin} ${myymax} ${myzmin} ${myzmax} units box -region plate block 0 0.019750000000000000194 ${myymin} ${myymax} ${myzmin} ${myzmax} units box -region plate block 0 0.019750000000000000194 0 ${myymax} ${myzmin} ${myzmax} units box -region plate block 0 0.019750000000000000194 0 0.015750000000000000111 ${myzmin} ${myzmax} units box -region plate block 0 0.019750000000000000194 0 0.015750000000000000111 0 ${myzmax} units box -region plate block 0 0.019750000000000000194 0 0.015750000000000000111 0 0.012250000000000000472 units box -create_box 3 plate -Created orthogonal box = (0 0 0) to (0.01975 0.01575 0.01225) - 1 by 1 by 1 MPI processor grid -create_atoms 1 region plate -Created 32000 atoms - - -pair_style peri/pmb -variable myk equal (2.0/3.0)*${myE} -variable myk equal (2.0/3.0)*72000000000 - -variable myc equal ((18.0*${myk})/(${pi}*(${delta}^4))) -variable myc equal ((18.0*48000000000)/(${pi}*(${delta}^4))) -variable myc equal ((18.0*48000000000)/(3.141592653589793116*(${delta}^4))) -variable myc equal ((18.0*48000000000)/(3.141592653589793116*(0.0015000000000000000312^4))) -variable mydelta equal (${delta}+(${delta}/100.0)) -variable mydelta equal (0.0015000000000000000312+(${delta}/100.0)) -variable mydelta equal (0.0015000000000000000312+(0.0015000000000000000312/100.0)) -variable mys0 equal sqrt((5.0*${myG})/(9.0*${myk}*${delta})) -variable mys0 equal sqrt((5.0*135)/(9.0*${myk}*${delta})) -variable mys0 equal sqrt((5.0*135)/(9.0*48000000000*${delta})) -variable mys0 equal sqrt((5.0*135)/(9.0*48000000000*0.0015000000000000000312)) - -variable tmpvar1 equal ${myymax}-${crackheight} -variable tmpvar1 equal 0.015750000000000000111-${crackheight} -variable tmpvar1 equal 0.015750000000000000111-0.0050000000000000001041 -variable tmpvar2 equal 0.5*${width} -variable tmpvar2 equal 0.5*0.019750000000000000194 - -region topleft block 0.0 ${tmpvar2} ${tmpvar1} ${myymax} ${myzmin} ${myzmax} units box -region topleft block 0.0 0.0098750000000000000971 ${tmpvar1} ${myymax} ${myzmin} ${myzmax} units box -region topleft block 0.0 0.0098750000000000000971 0.01074999999999999914 ${myymax} ${myzmin} ${myzmax} units box -region topleft block 0.0 0.0098750000000000000971 0.01074999999999999914 0.015750000000000000111 ${myzmin} ${myzmax} units box -region topleft block 0.0 0.0098750000000000000971 0.01074999999999999914 0.015750000000000000111 0 ${myzmax} units box -region topleft block 0.0 0.0098750000000000000971 0.01074999999999999914 0.015750000000000000111 0 0.012250000000000000472 units box -region topright block ${tmpvar2} ${myxmax} ${tmpvar1} ${myymax} ${myzmin} ${myzmax} units box -region topright block 0.0098750000000000000971 ${myxmax} ${tmpvar1} ${myymax} ${myzmin} ${myzmax} units box -region topright block 0.0098750000000000000971 0.019750000000000000194 ${tmpvar1} ${myymax} ${myzmin} ${myzmax} units box -region topright block 0.0098750000000000000971 0.019750000000000000194 0.01074999999999999914 ${myymax} ${myzmin} ${myzmax} units box -region topright block 0.0098750000000000000971 0.019750000000000000194 0.01074999999999999914 0.015750000000000000111 ${myzmin} ${myzmax} units box -region topright block 0.0098750000000000000971 0.019750000000000000194 0.01074999999999999914 0.015750000000000000111 0 ${myzmax} units box -region topright block 0.0098750000000000000971 0.019750000000000000194 0.01074999999999999914 0.015750000000000000111 0 0.012250000000000000472 units box -set region topleft type 2 - 5000 settings made for type -set region topright type 3 - 5000 settings made for type -pair_coeff 1 1 ${myc} ${mydelta} ${mys0} 0.0 -pair_coeff 1 1 5.4324887242033602757e+22 ${mydelta} ${mys0} 0.0 -pair_coeff 1 1 5.4324887242033602757e+22 0.0015150000000000000706 ${mys0} 0.0 -pair_coeff 1 1 5.4324887242033602757e+22 0.0015150000000000000706 0.0010206207261596576558 0.0 -pair_coeff 2 2 ${myc} ${mydelta} ${mys0} 0.0 -pair_coeff 2 2 5.4324887242033602757e+22 ${mydelta} ${mys0} 0.0 -pair_coeff 2 2 5.4324887242033602757e+22 0.0015150000000000000706 ${mys0} 0.0 -pair_coeff 2 2 5.4324887242033602757e+22 0.0015150000000000000706 0.0010206207261596576558 0.0 -pair_coeff 3 3 ${myc} ${mydelta} ${mys0} 0.0 -pair_coeff 3 3 5.4324887242033602757e+22 ${mydelta} ${mys0} 0.0 -pair_coeff 3 3 5.4324887242033602757e+22 0.0015150000000000000706 ${mys0} 0.0 -pair_coeff 3 3 5.4324887242033602757e+22 0.0015150000000000000706 0.0010206207261596576558 0.0 -pair_coeff 2 3 ${myc} 0.0 ${mys0} 0.0 -pair_coeff 2 3 5.4324887242033602757e+22 0.0 ${mys0} 0.0 -pair_coeff 2 3 5.4324887242033602757e+22 0.0 0.0010206207261596576558 0.0 -pair_coeff 1 2 ${myc} ${mydelta} ${mys0} 0.0 -pair_coeff 1 2 5.4324887242033602757e+22 ${mydelta} ${mys0} 0.0 -pair_coeff 1 2 5.4324887242033602757e+22 0.0015150000000000000706 ${mys0} 0.0 -pair_coeff 1 2 5.4324887242033602757e+22 0.0015150000000000000706 0.0010206207261596576558 0.0 -pair_coeff 1 3 ${myc} ${mydelta} ${mys0} 0.0 -pair_coeff 1 3 5.4324887242033602757e+22 ${mydelta} ${mys0} 0.0 -pair_coeff 1 3 5.4324887242033602757e+22 0.0015150000000000000706 ${mys0} 0.0 -pair_coeff 1 3 5.4324887242033602757e+22 0.0015150000000000000706 0.0010206207261596576558 0.0 -set group all density ${mydensity} -set group all density 2440 - 32000 settings made for density -variable myvolume equal ($h)^3 -variable myvolume equal (0.00050000000000000001041)^3 -set group all volume ${myvolume} -set group all volume 1.2500000000000000779e-10 - 32000 settings made for volume - -velocity all set 0.0 0.0 0.0 sum no units box - -fix F1 all nve - -compute C1 all damage/atom - -velocity all ramp vx -10.0 10.0 x ${myxmin} ${myxmax} units box -velocity all ramp vx -10.0 10.0 x 0 ${myxmax} units box -velocity all ramp vx -10.0 10.0 x 0 0.019750000000000000194 units box - -variable mystep equal 0.8*sqrt((2.0*${mydensity})/(512*(${myc}/$h)*${myvolume})) -variable mystep equal 0.8*sqrt((2.0*2440)/(512*(${myc}/$h)*${myvolume})) -variable mystep equal 0.8*sqrt((2.0*2440)/(512*(5.4324887242033602757e+22/$h)*${myvolume})) -variable mystep equal 0.8*sqrt((2.0*2440)/(512*(5.4324887242033602757e+22/0.00050000000000000001041)*${myvolume})) -variable mystep equal 0.8*sqrt((2.0*2440)/(512*(5.4324887242033602757e+22/0.00050000000000000001041)*1.2500000000000000779e-10)) -timestep ${mystep} -timestep 2.1193149239622597698e-08 -thermo 20 - -run 100 -Peridynamic bonds: - total # of bonds = 3457032 - bonds/atom = 108.032 -Memory usage per processor = 145.482 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 2.0134233e+27 0 0 1.3342785e+09 2.4509971e+14 3.6292128e-06 - 20 1.7695805e+27 1.6163291e+08 0 1.3343188e+09 2.1541601e+14 3.6292128e-06 - 40 1.3041477e+27 4.6848143e+08 0 1.332729e+09 1.5875756e+14 3.6292128e-06 - 60 9.8975313e+26 5.7284448e+08 0 1.2287455e+09 1.2048543e+14 3.6292128e-06 - 80 9.3888573e+26 4.0928092e+08 0 1.0314725e+09 1.1429321e+14 3.6292128e-06 - 100 8.3930314e+26 3.8522361e+08 0 9.4142265e+08 1.0217075e+14 3.6292128e-06 -Loop time of 23.8636 on 1 procs for 100 steps with 32000 atoms - -Pair time (%) = 23.7778 (99.6409) -Neigh time (%) = 0 (0) -Comm time (%) = 9.84669e-05 (0.000412625) -Outpt time (%) = 0.000550747 (0.0023079) -Other time (%) = 0.0850549 (0.356422) - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 6.74442e+06 ave 6.74442e+06 max 6.74442e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 1.34888e+07 ave 1.34888e+07 max 1.34888e+07 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 13488836 -Ave neighs/atom = 421.526 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/bench/POTENTIALS/log.26Jun12.peri.4 b/bench/POTENTIALS/log.26Jun12.peri.4 deleted file mode 100644 index 8a6f4deea5..0000000000 --- a/bench/POTENTIALS/log.26Jun12.peri.4 +++ /dev/null @@ -1,187 +0,0 @@ -LAMMPS (29 Jun 2012) -# Crack growth in notched 3D Peridynamic block - -# Mesh spacing -variable h equal 5.00e-4 -# Peridynamic horizon -variable delta equal 3.0*${h} -variable delta equal 3.0*0.00050000000000000001041 -# Height of plate (meters) -variable height equal 31.5*${h} -variable height equal 31.5*0.00050000000000000001041 -# Width of plate (meters) -variable width equal 39.5*${h} -variable width equal 39.5*0.00050000000000000001041 -# Thickness of plate (meters) -variable depth equal 24.5*${h} -variable depth equal 24.5*0.00050000000000000001041 -# Height of notch -variable crackheight equal 10*${h} -variable crackheight equal 10*0.00050000000000000001041 -# Density of plate -variable mydensity equal 2440.0 -# Elastic modulus of material -variable myE equal 72.0e9 -# Strain energy release rate at branching -variable myG equal 135.0 -# constant, but define it as a variable here -variable pi equal 3.14159265358979323846 - -units si -boundary s s s -atom_style peri -atom_modify map array -variable myskin equal 2.0*${h} -variable myskin equal 2.0*0.00050000000000000001041 -neighbor ${myskin} bin -neighbor 0.0010000000000000000208 bin - -lattice sc $h -lattice sc 0.00050000000000000001041 -Lattice spacing in x,y,z = 0.0005 0.0005 0.0005 -variable myxmin equal 0.0 -variable myxmax equal ${width} -variable myxmax equal 0.019750000000000000194 -variable myymin equal 0.0 -variable myymax equal ${height} -variable myymax equal 0.015750000000000000111 -variable myzmin equal 0.0 -variable myzmax equal ${depth} -variable myzmax equal 0.012250000000000000472 -region plate block ${myxmin} ${myxmax} ${myymin} ${myymax} ${myzmin} ${myzmax} units box -region plate block 0 ${myxmax} ${myymin} ${myymax} ${myzmin} ${myzmax} units box -region plate block 0 0.019750000000000000194 ${myymin} ${myymax} ${myzmin} ${myzmax} units box -region plate block 0 0.019750000000000000194 0 ${myymax} ${myzmin} ${myzmax} units box -region plate block 0 0.019750000000000000194 0 0.015750000000000000111 ${myzmin} ${myzmax} units box -region plate block 0 0.019750000000000000194 0 0.015750000000000000111 0 ${myzmax} units box -region plate block 0 0.019750000000000000194 0 0.015750000000000000111 0 0.012250000000000000472 units box -create_box 3 plate -Created orthogonal box = (0 0 0) to (0.01975 0.01575 0.01225) - 2 by 2 by 1 MPI processor grid -create_atoms 1 region plate -Created 32000 atoms - - -pair_style peri/pmb -variable myk equal (2.0/3.0)*${myE} -variable myk equal (2.0/3.0)*72000000000 - -variable myc equal ((18.0*${myk})/(${pi}*(${delta}^4))) -variable myc equal ((18.0*48000000000)/(${pi}*(${delta}^4))) -variable myc equal ((18.0*48000000000)/(3.141592653589793116*(${delta}^4))) -variable myc equal ((18.0*48000000000)/(3.141592653589793116*(0.0015000000000000000312^4))) -variable mydelta equal (${delta}+(${delta}/100.0)) -variable mydelta equal (0.0015000000000000000312+(${delta}/100.0)) -variable mydelta equal (0.0015000000000000000312+(0.0015000000000000000312/100.0)) -variable mys0 equal sqrt((5.0*${myG})/(9.0*${myk}*${delta})) -variable mys0 equal sqrt((5.0*135)/(9.0*${myk}*${delta})) -variable mys0 equal sqrt((5.0*135)/(9.0*48000000000*${delta})) -variable mys0 equal sqrt((5.0*135)/(9.0*48000000000*0.0015000000000000000312)) - -variable tmpvar1 equal ${myymax}-${crackheight} -variable tmpvar1 equal 0.015750000000000000111-${crackheight} -variable tmpvar1 equal 0.015750000000000000111-0.0050000000000000001041 -variable tmpvar2 equal 0.5*${width} -variable tmpvar2 equal 0.5*0.019750000000000000194 - -region topleft block 0.0 ${tmpvar2} ${tmpvar1} ${myymax} ${myzmin} ${myzmax} units box -region topleft block 0.0 0.0098750000000000000971 ${tmpvar1} ${myymax} ${myzmin} ${myzmax} units box -region topleft block 0.0 0.0098750000000000000971 0.01074999999999999914 ${myymax} ${myzmin} ${myzmax} units box -region topleft block 0.0 0.0098750000000000000971 0.01074999999999999914 0.015750000000000000111 ${myzmin} ${myzmax} units box -region topleft block 0.0 0.0098750000000000000971 0.01074999999999999914 0.015750000000000000111 0 ${myzmax} units box -region topleft block 0.0 0.0098750000000000000971 0.01074999999999999914 0.015750000000000000111 0 0.012250000000000000472 units box -region topright block ${tmpvar2} ${myxmax} ${tmpvar1} ${myymax} ${myzmin} ${myzmax} units box -region topright block 0.0098750000000000000971 ${myxmax} ${tmpvar1} ${myymax} ${myzmin} ${myzmax} units box -region topright block 0.0098750000000000000971 0.019750000000000000194 ${tmpvar1} ${myymax} ${myzmin} ${myzmax} units box -region topright block 0.0098750000000000000971 0.019750000000000000194 0.01074999999999999914 ${myymax} ${myzmin} ${myzmax} units box -region topright block 0.0098750000000000000971 0.019750000000000000194 0.01074999999999999914 0.015750000000000000111 ${myzmin} ${myzmax} units box -region topright block 0.0098750000000000000971 0.019750000000000000194 0.01074999999999999914 0.015750000000000000111 0 ${myzmax} units box -region topright block 0.0098750000000000000971 0.019750000000000000194 0.01074999999999999914 0.015750000000000000111 0 0.012250000000000000472 units box -set region topleft type 2 - 5000 settings made for type -set region topright type 3 - 5000 settings made for type -pair_coeff 1 1 ${myc} ${mydelta} ${mys0} 0.0 -pair_coeff 1 1 5.4324887242033602757e+22 ${mydelta} ${mys0} 0.0 -pair_coeff 1 1 5.4324887242033602757e+22 0.0015150000000000000706 ${mys0} 0.0 -pair_coeff 1 1 5.4324887242033602757e+22 0.0015150000000000000706 0.0010206207261596576558 0.0 -pair_coeff 2 2 ${myc} ${mydelta} ${mys0} 0.0 -pair_coeff 2 2 5.4324887242033602757e+22 ${mydelta} ${mys0} 0.0 -pair_coeff 2 2 5.4324887242033602757e+22 0.0015150000000000000706 ${mys0} 0.0 -pair_coeff 2 2 5.4324887242033602757e+22 0.0015150000000000000706 0.0010206207261596576558 0.0 -pair_coeff 3 3 ${myc} ${mydelta} ${mys0} 0.0 -pair_coeff 3 3 5.4324887242033602757e+22 ${mydelta} ${mys0} 0.0 -pair_coeff 3 3 5.4324887242033602757e+22 0.0015150000000000000706 ${mys0} 0.0 -pair_coeff 3 3 5.4324887242033602757e+22 0.0015150000000000000706 0.0010206207261596576558 0.0 -pair_coeff 2 3 ${myc} 0.0 ${mys0} 0.0 -pair_coeff 2 3 5.4324887242033602757e+22 0.0 ${mys0} 0.0 -pair_coeff 2 3 5.4324887242033602757e+22 0.0 0.0010206207261596576558 0.0 -pair_coeff 1 2 ${myc} ${mydelta} ${mys0} 0.0 -pair_coeff 1 2 5.4324887242033602757e+22 ${mydelta} ${mys0} 0.0 -pair_coeff 1 2 5.4324887242033602757e+22 0.0015150000000000000706 ${mys0} 0.0 -pair_coeff 1 2 5.4324887242033602757e+22 0.0015150000000000000706 0.0010206207261596576558 0.0 -pair_coeff 1 3 ${myc} ${mydelta} ${mys0} 0.0 -pair_coeff 1 3 5.4324887242033602757e+22 ${mydelta} ${mys0} 0.0 -pair_coeff 1 3 5.4324887242033602757e+22 0.0015150000000000000706 ${mys0} 0.0 -pair_coeff 1 3 5.4324887242033602757e+22 0.0015150000000000000706 0.0010206207261596576558 0.0 -set group all density ${mydensity} -set group all density 2440 - 32000 settings made for density -variable myvolume equal ($h)^3 -variable myvolume equal (0.00050000000000000001041)^3 -set group all volume ${myvolume} -set group all volume 1.2500000000000000779e-10 - 32000 settings made for volume - -velocity all set 0.0 0.0 0.0 sum no units box - -fix F1 all nve - -compute C1 all damage/atom - -velocity all ramp vx -10.0 10.0 x ${myxmin} ${myxmax} units box -velocity all ramp vx -10.0 10.0 x 0 ${myxmax} units box -velocity all ramp vx -10.0 10.0 x 0 0.019750000000000000194 units box - -variable mystep equal 0.8*sqrt((2.0*${mydensity})/(512*(${myc}/$h)*${myvolume})) -variable mystep equal 0.8*sqrt((2.0*2440)/(512*(${myc}/$h)*${myvolume})) -variable mystep equal 0.8*sqrt((2.0*2440)/(512*(5.4324887242033602757e+22/$h)*${myvolume})) -variable mystep equal 0.8*sqrt((2.0*2440)/(512*(5.4324887242033602757e+22/0.00050000000000000001041)*${myvolume})) -variable mystep equal 0.8*sqrt((2.0*2440)/(512*(5.4324887242033602757e+22/0.00050000000000000001041)*1.2500000000000000779e-10)) -timestep ${mystep} -timestep 2.1193149239622597698e-08 -thermo 20 - -run 100 -Peridynamic bonds: - total # of bonds = 3457032 - bonds/atom = 108.032 -Memory usage per processor = 54.0347 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 2.0134233e+27 0 0 1.3342785e+09 2.4509971e+14 3.6292128e-06 - 20 1.7695805e+27 1.6163291e+08 0 1.3343188e+09 2.1541601e+14 3.6292128e-06 - 40 1.3041477e+27 4.6848143e+08 0 1.332729e+09 1.5875756e+14 3.6292128e-06 - 60 9.8975313e+26 5.7284448e+08 0 1.2287455e+09 1.2048543e+14 3.6292128e-06 - 80 9.3888573e+26 4.0928092e+08 0 1.0314725e+09 1.1429321e+14 3.6292128e-06 - 100 8.3930314e+26 3.8522361e+08 0 9.4142265e+08 1.0217075e+14 3.6292128e-06 -Loop time of 6.30757 on 4 procs for 100 steps with 32000 atoms - -Pair time (%) = 5.98077 (94.8189) -Neigh time (%) = 0 (0) -Comm time (%) = 0.299014 (4.74056) -Outpt time (%) = 0.000436008 (0.00691246) -Other time (%) = 0.0273517 (0.433634) - -Nlocal: 8000 ave 8000 max 8000 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 5125 ave 5125 max 5125 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 1.6861e+06 ave 1.77502e+06 max 1.60625e+06 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -FullNghs: 3.37221e+06 ave 3.41832e+06 max 3.3261e+06 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 13488836 -Ave neighs/atom = 421.526 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/bench/POTENTIALS/log.26Jun12.protein.1 b/bench/POTENTIALS/log.26Jun12.protein.1 deleted file mode 100644 index 0e8c0570f9..0000000000 --- a/bench/POTENTIALS/log.26Jun12.protein.1 +++ /dev/null @@ -1,93 +0,0 @@ -LAMMPS (29 Jun 2012) -# Rhodopsin model - -units real -neighbor 2.0 bin -neigh_modify delay 5 every 1 - -atom_style full -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -pair_style lj/charmm/coul/long 8.0 10.0 -pair_modify mix arithmetic -kspace_style pppm 1e-4 - -read_data data.protein - 4 = max bonds/atom - 8 = max angles/atom - 18 = max dihedrals/atom - 2 = max impropers/atom - orthogonal box = (-27.5 -38.5 -36.3646) to (27.5 38.5 36.3615) - 1 by 1 by 1 MPI processor grid - 32000 atoms - 32000 velocities - 27723 bonds - 40467 angles - 56829 dihedrals - 1034 impropers - 4 = max # of 1-2 neighbors - 12 = max # of 1-3 neighbors - 24 = max # of 1-4 neighbors - 26 = max # of special neighbors - -fix 1 all shake 0.0001 5 0 m 1.0 a 232 - 1617 = # of size 2 clusters - 3633 = # of size 3 clusters - 747 = # of size 4 clusters - 4233 = # of frozen angles -fix 2 all npt temp 300.0 300.0 100.0 z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1 - -special_bonds charmm - -thermo_style multi -timestep 2.0 - -run 100 -PPPM initialization ... - G vector (1/distance) = 0.248831 - grid = 25 32 32 - stencil order = 5 - estimated absolute RMS force accuracy = 0.025142 - estimated relative force accuracy = 7.57143e-05 - using double precision FFTs - brick FFT buffer size/proc = 41070 25600 12321 -Memory usage per processor = 139.274 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -25356.2055 KinEng = 21444.8313 Temp = 299.0397 -PotEng = -46801.0368 E_bond = 2537.9940 E_angle = 10921.3742 -E_dihed = 5211.7865 E_impro = 213.5116 E_vdwl = -2307.8634 -E_coul = 207021.6603 E_long = -270399.5000 Press = -142.6030 -Volume = 307995.0335 ----------------- Step 100 ----- CPU = 36.1778 (sec) ---------------- -TotEng = -25290.7641 KinEng = 21592.0080 Temp = 301.0920 -PotEng = -46882.7721 E_bond = 2567.9806 E_angle = 10781.9408 -E_dihed = 5198.7431 E_impro = 216.7832 E_vdwl = -1902.4804 -E_coul = 206654.9996 E_long = -270400.7390 Press = 6.9875 -Volume = 308133.9900 -Loop time of 36.1779 on 1 procs for 100 steps with 32000 atoms - -Pair time (%) = 25.7884 (71.2822) -Bond time (%) = 1.2794 (3.53643) -Kspce time (%) = 3.29168 (9.0986) -Neigh time (%) = 4.43537 (12.2599) -Comm time (%) = 0.0717564 (0.198343) -Outpt time (%) = 0.000114918 (0.000317646) -Other time (%) = 1.31117 (3.62423) - -FFT time (% of Kspce) = 0.27822 (8.45222) -FFT Gflps 3d (1d only) = 1.86794 3.25864 - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 47958 ave 47958 max 47958 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1.20281e+07 ave 1.20281e+07 max 1.20281e+07 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 12028107 -Ave neighs/atom = 375.878 -Ave special neighs/atom = 7.43187 -Neighbor list builds = 11 -Dangerous builds = 0 diff --git a/bench/POTENTIALS/log.26Jun12.protein.4 b/bench/POTENTIALS/log.26Jun12.protein.4 deleted file mode 100644 index 717cd7f018..0000000000 --- a/bench/POTENTIALS/log.26Jun12.protein.4 +++ /dev/null @@ -1,93 +0,0 @@ -LAMMPS (29 Jun 2012) -# Rhodopsin model - -units real -neighbor 2.0 bin -neigh_modify delay 5 every 1 - -atom_style full -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -pair_style lj/charmm/coul/long 8.0 10.0 -pair_modify mix arithmetic -kspace_style pppm 1e-4 - -read_data data.protein - 4 = max bonds/atom - 8 = max angles/atom - 18 = max dihedrals/atom - 2 = max impropers/atom - orthogonal box = (-27.5 -38.5 -36.3646) to (27.5 38.5 36.3615) - 1 by 2 by 2 MPI processor grid - 32000 atoms - 32000 velocities - 27723 bonds - 40467 angles - 56829 dihedrals - 1034 impropers - 4 = max # of 1-2 neighbors - 12 = max # of 1-3 neighbors - 24 = max # of 1-4 neighbors - 26 = max # of special neighbors - -fix 1 all shake 0.0001 5 0 m 1.0 a 232 - 1617 = # of size 2 clusters - 3633 = # of size 3 clusters - 747 = # of size 4 clusters - 4233 = # of frozen angles -fix 2 all npt temp 300.0 300.0 100.0 z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1 - -special_bonds charmm - -thermo_style multi -timestep 2.0 - -run 100 -PPPM initialization ... - G vector (1/distance) = 0.248831 - grid = 25 32 32 - stencil order = 5 - estimated absolute RMS force accuracy = 0.025142 - estimated relative force accuracy = 7.57143e-05 - using double precision FFTs - brick FFT buffer size/proc = 13230 6400 5670 -Memory usage per processor = 54.5952 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -25356.2055 KinEng = 21444.8313 Temp = 299.0397 -PotEng = -46801.0368 E_bond = 2537.9940 E_angle = 10921.3742 -E_dihed = 5211.7865 E_impro = 213.5116 E_vdwl = -2307.8634 -E_coul = 207021.6603 E_long = -270399.5000 Press = -142.6030 -Volume = 307995.0335 ----------------- Step 100 ----- CPU = 9.8819 (sec) ---------------- -TotEng = -25290.7642 KinEng = 21592.0080 Temp = 301.0920 -PotEng = -46882.7722 E_bond = 2567.9806 E_angle = 10781.9408 -E_dihed = 5198.7431 E_impro = 216.7832 E_vdwl = -1902.4804 -E_coul = 206654.9995 E_long = -270400.7390 Press = 6.9875 -Volume = 308133.9900 -Loop time of 9.88193 on 4 procs for 100 steps with 32000 atoms - -Pair time (%) = 6.69935 (67.794) -Bond time (%) = 0.326266 (3.30164) -Kspce time (%) = 1.20454 (12.1893) -Neigh time (%) = 1.14156 (11.552) -Comm time (%) = 0.0931967 (0.943103) -Outpt time (%) = 7.80225e-05 (0.000789547) -Other time (%) = 0.416932 (4.21914) - -FFT time (% of Kspce) = 0.0984144 (8.17028) -FFT Gflps 3d (1d only) = 5.28071 12.3682 - -Nlocal: 8000 ave 8143 max 7933 min -Histogram: 1 2 0 0 0 0 0 0 0 1 -Nghost: 22733.5 ave 22769 max 22693 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Neighs: 3.00703e+06 ave 3.0975e+06 max 2.96493e+06 min -Histogram: 1 2 0 0 0 0 0 0 0 1 - -Total # of neighbors = 12028107 -Ave neighs/atom = 375.878 -Ave special neighs/atom = 7.43187 -Neighbor list builds = 11 -Dangerous builds = 0 diff --git a/bench/POTENTIALS/log.26Jun12.reax.1 b/bench/POTENTIALS/log.26Jun12.reax.1 deleted file mode 100644 index 587d600057..0000000000 --- a/bench/POTENTIALS/log.26Jun12.reax.1 +++ /dev/null @@ -1,61 +0,0 @@ -LAMMPS (30 Jun 2012) -# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell - -units real -atom_style charge - -read_data data.reax - orthogonal box = (0 0 0) to (9.49107 9.49107 6.99123) - 1 by 1 by 1 MPI processor grid - 58 atoms - -#replicate 7 8 10 -replicate 7 8 5 - orthogonal box = (0 0 0) to (66.4375 75.9285 34.9562) - 1 by 1 by 1 MPI processor grid - 16240 atoms - -velocity all create 300.0 9999 - -pair_style reax -pair_coeff * * ffield.reax 1 2 3 4 - -timestep 0.1 -fix 2 all nve - -thermo 10 -thermo_style custom step temp ke pe pxx pyy pzz etotal - -run 100 -Memory usage per processor = 115.943 Mbytes -Step Temp KinEng PotEng Pxx Pyy Pzz TotEng - 0 300 14521.612 -1616144.1 22329.472 -29840.021 5669.6761 -1601622.5 - 10 297.06023 14379.312 -1616004.6 22568.484 -23569.801 8334.8479 -1601625.3 - 20 280.26351 13566.26 -1615190.8 19620.298 -9954.808 11866.836 -1601624.5 - 30 263.50831 12755.218 -1614379.4 13439.231 6176.3474 14246.248 -1601624.2 - 40 258.87863 12531.117 -1614157.3 5267.3955 19729.505 14332.761 -1601626.1 - 50 261.68221 12666.825 -1614296.2 -3026.4359 27591.526 12071.625 -1601629.4 - 60 258.41413 12508.633 -1614143.1 -9016.9098 29528.914 8797.9695 -1601634.5 - 70 247.72913 11991.421 -1613629.7 -11365.463 26152.599 5655.2121 -1601638.3 - 80 244.65886 11842.804 -1613485.5 -10507.562 17663.127 2699.8676 -1601642.7 - 90 259.7204 12571.863 -1614216 -7181.0746 5021.2072 246.67513 -1601644.1 - 100 283.95637 13745.014 -1615390.6 -2652.4067 -9521.5146 -1343.3691 -1601645.6 -Loop time of 460.91 on 1 procs for 100 steps with 16240 atoms - -Pair time (%) = 460.833 (99.9831) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0296826 (0.00644) -Outpt time (%) = 0.00197053 (0.00042753) -Other time (%) = 0.0460784 (0.00999727) - -Nlocal: 16240 ave 16240 max 16240 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 32428 ave 32428 max 32428 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 6.69975e+06 ave 6.69975e+06 max 6.69975e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 6699752 -Ave neighs/atom = 412.546 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/bench/POTENTIALS/log.26Jun12.reax.4 b/bench/POTENTIALS/log.26Jun12.reax.4 deleted file mode 100644 index d80befd412..0000000000 --- a/bench/POTENTIALS/log.26Jun12.reax.4 +++ /dev/null @@ -1,61 +0,0 @@ -LAMMPS (30 Jun 2012) -# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell - -units real -atom_style charge - -read_data data.reax - orthogonal box = (0 0 0) to (9.49107 9.49107 6.99123) - 2 by 2 by 1 MPI processor grid - 58 atoms - -#replicate 7 8 10 -replicate 7 8 5 - orthogonal box = (0 0 0) to (66.4375 75.9285 34.9562) - 2 by 2 by 1 MPI processor grid - 16240 atoms - -velocity all create 300.0 9999 - -pair_style reax -pair_coeff * * ffield.reax 1 2 3 4 - -timestep 0.1 -fix 2 all nve - -thermo 10 -thermo_style custom step temp ke pe pxx pyy pzz etotal - -run 100 -Memory usage per processor = 33.2558 Mbytes -Step Temp KinEng PotEng Pxx Pyy Pzz TotEng - 0 300 14521.612 -1616144.1 22329.472 -29840.021 5669.6761 -1601622.5 - 10 297.06023 14379.312 -1616004.6 22568.484 -23569.801 8334.8479 -1601625.3 - 20 280.26351 13566.26 -1615190.8 19620.298 -9954.8085 11866.836 -1601624.5 - 30 263.50831 12755.218 -1614379.5 13439.233 6176.348 14246.247 -1601624.2 - 40 258.87863 12531.117 -1614157.3 5267.387 19729.498 14332.758 -1601626.2 - 50 261.68221 12666.825 -1614296.2 -3026.4394 27591.523 12071.623 -1601629.4 - 60 258.41413 12508.633 -1614143.1 -9016.9099 29528.913 8797.9693 -1601634.5 - 70 247.72913 11991.421 -1613629.7 -11365.462 26152.598 5655.2121 -1601638.3 - 80 244.65886 11842.804 -1613485.5 -10507.561 17663.127 2699.8679 -1601642.7 - 90 259.7204 12571.863 -1614216 -7181.0717 5021.2084 246.67603 -1601644.1 - 100 283.95637 13745.014 -1615390.6 -2652.405 -9521.5134 -1343.3681 -1601645.6 -Loop time of 122.083 on 4 procs for 100 steps with 16240 atoms - -Pair time (%) = 120.603 (98.7873) -Neigh time (%) = 0 (0) -Comm time (%) = 1.46018 (1.19605) -Outpt time (%) = 0.00101995 (0.000835457) -Other time (%) = 0.0192486 (0.0157668) - -Nlocal: 4060 ave 4080 max 4040 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 14972 ave 14992 max 14952 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 1.8135e+06 ave 1.82186e+06 max 1.80514e+06 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 7253988 -Ave neighs/atom = 446.674 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/bench/POTENTIALS/log.26Jun12.reaxc.1 b/bench/POTENTIALS/log.26Jun12.reaxc.1 deleted file mode 100644 index 703d63337a..0000000000 --- a/bench/POTENTIALS/log.26Jun12.reaxc.1 +++ /dev/null @@ -1,61 +0,0 @@ -LAMMPS (30 Jun 2012) -# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell - -units real -atom_style charge - -read_data data.reax - orthogonal box = (0 0 0) to (9.49107 9.49107 6.99123) - 1 by 1 by 1 MPI processor grid - 58 atoms - -replicate 7 8 10 - orthogonal box = (0 0 0) to (66.4375 75.9285 69.9123) - 1 by 1 by 1 MPI processor grid - 32480 atoms - -velocity all create 300.0 9999 - -pair_style reax/c NULL -pair_coeff * * ffield.reax 1 2 3 4 - -timestep 0.1 -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c - -thermo 10 -thermo_style custom step temp ke pe pxx pyy pzz etotal - -run 100 -Memory usage per processor = 290.813 Mbytes -Step Temp KinEng PotEng Pxx Pyy Pzz TotEng - 0 300 29044.119 -3232140.8 22822.641 -29350.75 6269.9587 -3203096.6 - 10 297.46826 28799.011 -3231900.7 22429.993 -23451.647 8632.9947 -3203101.7 - 20 281.19686 27223.717 -3230326.1 18750.967 -10261.149 11753.374 -3203102.4 - 30 264.44551 25601.956 -3228706.6 11945.12 5439.3337 13773.491 -3203104.6 - 40 259.21485 25095.556 -3228205.6 3632.1983 18743.212 13728.05 -3203110.1 - 50 261.28805 25296.271 -3228414.6 -4398.2677 26482.197 11507.677 -3203118.3 - 60 257.70779 24949.652 -3228077.4 -9603.7544 28618.606 8576.0388 -3203127.8 - 70 247.45488 23957.03 -3227092.6 -11047.563 25561.983 5786.1739 -3203135.6 - 80 245.01202 23720.528 -3226863.5 -9338.6904 17459.913 3182.5255 -3203143 - 90 260.13701 25184.834 -3228330.7 -5428.6211 5185.3492 974.10222 -3203145.8 - 100 283.73163 27469.118 -3230613.8 -830.3439 -9143.6599 -640.66249 -3203144.7 -Loop time of 354.457 on 1 procs for 100 steps with 32480 atoms - -Pair time (%) = 256.137 (72.2618) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0505295 (0.0142555) -Outpt time (%) = 0.0035758 (0.00100881) -Other time (%) = 98.266 (27.7229) - -Nlocal: 32480 ave 32480 max 32480 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 45128 ave 45128 max 45128 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1.27781e+07 ave 1.27781e+07 max 1.27781e+07 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 12778082 -Ave neighs/atom = 393.414 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/bench/POTENTIALS/log.26Jun12.reaxc.4 b/bench/POTENTIALS/log.26Jun12.reaxc.4 deleted file mode 100644 index af9f0b3fd9..0000000000 --- a/bench/POTENTIALS/log.26Jun12.reaxc.4 +++ /dev/null @@ -1,61 +0,0 @@ -LAMMPS (30 Jun 2012) -# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell - -units real -atom_style charge - -read_data data.reax - orthogonal box = (0 0 0) to (9.49107 9.49107 6.99123) - 2 by 2 by 1 MPI processor grid - 58 atoms - -replicate 7 8 10 - orthogonal box = (0 0 0) to (66.4375 75.9285 69.9123) - 1 by 2 by 2 MPI processor grid - 32480 atoms - -velocity all create 300.0 9999 - -pair_style reax/c NULL -pair_coeff * * ffield.reax 1 2 3 4 - -timestep 0.1 -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c - -thermo 10 -thermo_style custom step temp ke pe pxx pyy pzz etotal - -run 100 -Memory usage per processor = 93.1709 Mbytes -Step Temp KinEng PotEng Pxx Pyy Pzz TotEng - 0 300 29044.119 -3232140.8 22822.641 -29350.75 6269.9587 -3203096.6 - 10 297.46826 28799.012 -3231900.7 22429.987 -23451.646 8633.0049 -3203101.7 - 20 281.19693 27223.723 -3230326.1 18751.296 -10260.898 11753.565 -3203102.3 - 30 264.44558 25601.963 -3228706.6 11944.966 5439.2052 13773.246 -3203104.6 - 40 259.21484 25095.555 -3228205.6 3631.8687 18742.959 13727.737 -3203110.1 - 50 261.28801 25296.266 -3228414.6 -4398.3911 26482.009 11507.488 -3203118.3 - 60 257.70778 24949.652 -3228077.4 -9603.7946 28618.812 8576.0854 -3203127.8 - 70 247.45493 23957.034 -3227092.6 -11047.674 25561.879 5786.0486 -3203135.6 - 80 245.01206 23720.532 -3226863.5 -9338.5522 17460.083 3182.5874 -3203143 - 90 260.13702 25184.835 -3228330.6 -5427.889 5185.8606 974.51576 -3203145.8 - 100 283.73164 27469.118 -3230613.8 -830.13211 -9143.6107 -640.56137 -3203144.7 -Loop time of 111.882 on 4 procs for 100 steps with 32480 atoms - -Pair time (%) = 78.4446 (70.1135) -Neigh time (%) = 0 (0) -Comm time (%) = 2.94055 (2.62825) -Outpt time (%) = 0.00161415 (0.00144272) -Other time (%) = 30.4955 (27.2568) - -Nlocal: 8120 ave 8120 max 8120 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 21992 ave 21992 max 21992 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 3.48274e+06 ave 3.48274e+06 max 3.48274e+06 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 13930976 -Ave neighs/atom = 428.909 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/bench/POTENTIALS/log.26Jun12.rebo.1 b/bench/POTENTIALS/log.26Jun12.rebo.1 deleted file mode 100644 index aca00b9cbe..0000000000 --- a/bench/POTENTIALS/log.26Jun12.rebo.1 +++ /dev/null @@ -1,63 +0,0 @@ -LAMMPS (29 Jun 2012) -# REBO polyethelene benchmark - -units metal -atom_style atomic - -read_data data.rebo - orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579) - 1 by 1 by 1 MPI processor grid - 60 atoms - -replicate 17 16 2 - orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158) - 1 by 1 by 1 MPI processor grid - 32640 atoms - -neighbor 0.5 bin -neigh_modify delay 5 every 1 - -pair_style rebo -pair_coeff * * CH.airebo C H - -velocity all create 300.0 761341 - -fix 1 all nve -timestep 0.0005 - -thermo 10 -run 100 -Memory usage per processor = 33.1619 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 300 -138442.48 0 -137176.8 2464.5258 - 10 161.83836 -137855.93 0 -137173.14 14222.57 - 20 212.11275 -138067.85 0 -137172.96 -26955.685 - 30 118.6053 -137669.82 0 -137169.43 -14705.957 - 40 192.52805 -137982.54 0 -137170.28 -6869.6528 - 50 121.53391 -137682.34 0 -137169.59 4940.722 - 60 202.88352 -138028.88 0 -137172.93 15911.927 - 70 195.08113 -137996.06 0 -137173.03 -12031.849 - 80 230.84583 -138148.96 0 -137175.04 -8565.0012 - 90 166.26203 -137874.27 0 -137172.83 -31552.577 - 100 191.03117 -137977.88 0 -137171.94 -1153.5542 -Loop time of 10.3821 on 1 procs for 100 steps with 32640 atoms - -Pair time (%) = 8.10849 (78.1005) -Neigh time (%) = 2.15209 (20.7288) -Comm time (%) = 0.0356007 (0.342904) -Outpt time (%) = 0.00113368 (0.0109195) -Other time (%) = 0.0848057 (0.816844) - -Nlocal: 32640 ave 32640 max 32640 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 26746 ave 26746 max 26746 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 4.87269e+06 ave 4.87269e+06 max 4.87269e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 4872694 -Ave neighs/atom = 149.286 -Neighbor list builds = 8 -Dangerous builds = 0 diff --git a/bench/POTENTIALS/log.26Jun12.rebo.4 b/bench/POTENTIALS/log.26Jun12.rebo.4 deleted file mode 100644 index b1334f76fb..0000000000 --- a/bench/POTENTIALS/log.26Jun12.rebo.4 +++ /dev/null @@ -1,63 +0,0 @@ -LAMMPS (29 Jun 2012) -# REBO polyethelene benchmark - -units metal -atom_style atomic - -read_data data.rebo - orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579) - 1 by 1 by 4 MPI processor grid - 60 atoms - -replicate 17 16 2 - orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158) - 2 by 2 by 1 MPI processor grid - 32640 atoms - -neighbor 0.5 bin -neigh_modify delay 5 every 1 - -pair_style rebo -pair_coeff * * CH.airebo C H - -velocity all create 300.0 761341 - -fix 1 all nve -timestep 0.0005 - -thermo 10 -run 100 -Memory usage per processor = 10.6691 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 300 -138442.48 0 -137176.8 2464.5258 - 10 161.83836 -137855.93 0 -137173.14 14222.57 - 20 212.11275 -138067.85 0 -137172.96 -26955.685 - 30 118.6053 -137669.82 0 -137169.43 -14705.957 - 40 192.52805 -137982.54 0 -137170.28 -6869.6528 - 50 121.53391 -137682.34 0 -137169.59 4940.722 - 60 202.88352 -138028.88 0 -137172.93 15911.927 - 70 195.08113 -137996.06 0 -137173.03 -12031.849 - 80 230.84583 -138148.96 0 -137175.04 -8565.0012 - 90 166.26203 -137874.27 0 -137172.83 -31552.577 - 100 191.03117 -137977.88 0 -137171.94 -1153.5542 -Loop time of 2.87679 on 4 procs for 100 steps with 32640 atoms - -Pair time (%) = 2.04788 (71.1861) -Neigh time (%) = 0.68543 (23.8262) -Comm time (%) = 0.116537 (4.05095) -Outpt time (%) = 0.000668228 (0.0232282) -Other time (%) = 0.0262787 (0.913474) - -Nlocal: 8160 ave 8166 max 8154 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -Nghost: 11696.2 ave 11703 max 11691 min -Histogram: 2 0 0 0 0 0 1 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 1.21817e+06 ave 1.22026e+06 max 1.21648e+06 min -Histogram: 1 0 1 0 0 1 0 0 0 1 - -Total # of neighbors = 4872694 -Ave neighs/atom = 149.286 -Neighbor list builds = 8 -Dangerous builds = 0 diff --git a/bench/POTENTIALS/log.26Jun12.spce.1 b/bench/POTENTIALS/log.26Jun12.spce.1 deleted file mode 100644 index 27e184687e..0000000000 --- a/bench/POTENTIALS/log.26Jun12.spce.1 +++ /dev/null @@ -1,106 +0,0 @@ -LAMMPS (29 Jun 2012) -# SPC/E water box benchmark - -units real -atom_style full - -read_data data.spce - 2 = max bonds/atom - 1 = max angles/atom - orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736) - 1 by 1 by 1 MPI processor grid - 4500 atoms - 3000 bonds - 1500 angles - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 1 = max # of 1-4 neighbors - 2 = max # of special neighbors - -replicate 2 4 1 - orthogonal box = (0.02645 0.02645 0.02641) to (71.0392 142.052 35.4736) - 1 by 1 by 1 MPI processor grid - 36000 atoms - 24000 bonds - 12000 angles - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 1 = max # of 1-4 neighbors - 2 = max # of special neighbors - -pair_style lj/cut/coul/long 9.8 9.8 -kspace_style pppm 1.0e-4 - -pair_coeff 1 1 0.15535 3.166 -pair_coeff * 2 0.0000 0.0000 - -bond_style harmonic -angle_style harmonic -dihedral_style none -improper_style none - -bond_coeff 1 1000.00 1.000 -angle_coeff 1 100.0 109.47 - -special_bonds lj/coul 0.0 0.0 0.5 - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 1 = max # of 1-4 neighbors - 2 = max # of special neighbors - -neighbor 2.0 bin -neigh_modify every 1 delay 10 check yes - -fix 1 all shake 0.0001 20 0 b 1 a 1 - 0 = # of size 2 clusters - 0 = # of size 3 clusters - 0 = # of size 4 clusters - 12000 = # of frozen angles -fix 2 all nvt temp 300.0 300.0 100.0 - -velocity all create 300 432567 dist uniform - -timestep 2.0 - -thermo_style one -thermo 50 - -run 100 -PPPM initialization ... - G vector (1/distance) = 0.268811 - grid = 36 64 24 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0234088 - estimated relative force accuracy = 7.0495e-05 - using double precision FFTs - brick FFT buffer size/proc = 91977 55296 35604 -Memory usage per processor = 102.176 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 300 -133281.51 0 -111820.57 -911.71286 - 50 256.42601 -138687.16 0 -120343.35 -931.69582 - 100 265.62923 -137828.91 0 -118826.74 -345.32241 -Loop time of 31.5847 on 1 procs for 100 steps with 36000 atoms - -Pair time (%) = 23.6339 (74.827) -Bond time (%) = 0.000171185 (0.000541985) -Kspce time (%) = 4.19505 (13.2819) -Neigh time (%) = 3.13994 (9.94134) -Comm time (%) = 0.0808184 (0.255878) -Outpt time (%) = 0.000238895 (0.000756364) -Other time (%) = 0.534611 (1.69263) - -FFT time (% of Kspce) = 0.933042 (22.2415) -FFT Gflps 3d (1d only) = 1.29439 2.74331 - -Nlocal: 36000 ave 36000 max 36000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 56916 ave 56916 max 56916 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1.24624e+07 ave 1.24624e+07 max 1.24624e+07 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 12462366 -Ave neighs/atom = 346.177 -Ave special neighs/atom = 2 -Neighbor list builds = 9 -Dangerous builds = 8 diff --git a/bench/POTENTIALS/log.26Jun12.spce.4 b/bench/POTENTIALS/log.26Jun12.spce.4 deleted file mode 100644 index a3b564854b..0000000000 --- a/bench/POTENTIALS/log.26Jun12.spce.4 +++ /dev/null @@ -1,106 +0,0 @@ -LAMMPS (29 Jun 2012) -# SPC/E water box benchmark - -units real -atom_style full - -read_data data.spce - 2 = max bonds/atom - 1 = max angles/atom - orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736) - 2 by 2 by 1 MPI processor grid - 4500 atoms - 3000 bonds - 1500 angles - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 1 = max # of 1-4 neighbors - 2 = max # of special neighbors - -replicate 2 4 1 - orthogonal box = (0.02645 0.02645 0.02641) to (71.0392 142.052 35.4736) - 1 by 4 by 1 MPI processor grid - 36000 atoms - 24000 bonds - 12000 angles - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 1 = max # of 1-4 neighbors - 2 = max # of special neighbors - -pair_style lj/cut/coul/long 9.8 9.8 -kspace_style pppm 1.0e-4 - -pair_coeff 1 1 0.15535 3.166 -pair_coeff * 2 0.0000 0.0000 - -bond_style harmonic -angle_style harmonic -dihedral_style none -improper_style none - -bond_coeff 1 1000.00 1.000 -angle_coeff 1 100.0 109.47 - -special_bonds lj/coul 0.0 0.0 0.5 - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 1 = max # of 1-4 neighbors - 2 = max # of special neighbors - -neighbor 2.0 bin -neigh_modify every 1 delay 10 check yes - -fix 1 all shake 0.0001 20 0 b 1 a 1 - 0 = # of size 2 clusters - 0 = # of size 3 clusters - 0 = # of size 4 clusters - 12000 = # of frozen angles -fix 2 all nvt temp 300.0 300.0 100.0 - -velocity all create 300 432567 dist uniform - -timestep 2.0 - -thermo_style one -thermo 50 - -run 100 -PPPM initialization ... - G vector (1/distance) = 0.268811 - grid = 36 64 24 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0234088 - estimated relative force accuracy = 7.0495e-05 - using double precision FFTs - brick FFT buffer size/proc = 27993 13824 11997 -Memory usage per processor = 32.8945 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 300 -133281.51 0 -111820.57 -911.71286 - 50 256.42601 -138687.16 0 -120343.35 -931.69582 - 100 265.62923 -137828.91 0 -118826.74 -345.32242 -Loop time of 9.11845 on 4 procs for 100 steps with 36000 atoms - -Pair time (%) = 6.24637 (68.5026) -Bond time (%) = 0.000142336 (0.00156097) -Kspce time (%) = 1.64891 (18.0832) -Neigh time (%) = 0.828169 (9.08235) -Comm time (%) = 0.158835 (1.74191) -Outpt time (%) = 0.00013268 (0.00145507) -Other time (%) = 0.235892 (2.58697) - -FFT time (% of Kspce) = 0.253972 (15.4024) -FFT Gflps 3d (1d only) = 4.75531 10.9225 - -Nlocal: 9000 ave 9004 max 8992 min -Histogram: 1 0 0 0 0 0 0 1 0 2 -Nghost: 24129.2 ave 24154 max 24097 min -Histogram: 1 0 1 0 0 0 0 0 0 2 -Neighs: 3.11559e+06 ave 3.11731e+06 max 3.11379e+06 min -Histogram: 1 0 0 0 0 2 0 0 0 1 - -Total # of neighbors = 12462366 -Ave neighs/atom = 346.177 -Ave special neighs/atom = 2 -Neighbor list builds = 9 -Dangerous builds = 8 diff --git a/bench/POTENTIALS/log.26Jun12.sw.1 b/bench/POTENTIALS/log.26Jun12.sw.1 deleted file mode 100644 index c1271dc6bb..0000000000 --- a/bench/POTENTIALS/log.26Jun12.sw.1 +++ /dev/null @@ -1,54 +0,0 @@ -LAMMPS (29 Jun 2012) -# bulk Si via Stillinger-Weber - -units metal -atom_style atomic - -lattice diamond 5.431 -Lattice spacing in x,y,z = 5.431 5.431 5.431 -region box block 0 20 0 20 0 10 -create_box 1 box -Created orthogonal box = (0 0 0) to (108.62 108.62 54.31) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 32000 atoms - -pair_style sw -pair_coeff * * Si.sw Si -mass 1 28.06 - -velocity all create 1000.0 376847 loop geom - -neighbor 1.0 bin -neigh_modify delay 5 every 1 - -fix 1 all nve - -timestep 0.001 - -run 100 -Memory usage per processor = 12.3488 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1000 -138771.2 0 -134635 6866.6499 - 100 508.80533 -136736.12 0 -134631.6 6361.7858 -Loop time of 10.501 on 1 procs for 100 steps with 32000 atoms - -Pair time (%) = 10.3268 (98.3417) -Neigh time (%) = 0.0839791 (0.799726) -Comm time (%) = 0.015074 (0.143549) -Outpt time (%) = 0.00010705 (0.00101943) -Other time (%) = 0.0749753 (0.713983) - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 12495 ave 12495 max 12495 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 894818 ave 894818 max 894818 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 894818 -Ave neighs/atom = 27.9631 -Neighbor list builds = 2 -Dangerous builds = 0 diff --git a/bench/POTENTIALS/log.26Jun12.sw.4 b/bench/POTENTIALS/log.26Jun12.sw.4 deleted file mode 100644 index b8cd69b221..0000000000 --- a/bench/POTENTIALS/log.26Jun12.sw.4 +++ /dev/null @@ -1,54 +0,0 @@ -LAMMPS (29 Jun 2012) -# bulk Si via Stillinger-Weber - -units metal -atom_style atomic - -lattice diamond 5.431 -Lattice spacing in x,y,z = 5.431 5.431 5.431 -region box block 0 20 0 20 0 10 -create_box 1 box -Created orthogonal box = (0 0 0) to (108.62 108.62 54.31) - 2 by 2 by 1 MPI processor grid -create_atoms 1 box -Created 32000 atoms - -pair_style sw -pair_coeff * * Si.sw Si -mass 1 28.06 - -velocity all create 1000.0 376847 loop geom - -neighbor 1.0 bin -neigh_modify delay 5 every 1 - -fix 1 all nve - -timestep 0.001 - -run 100 -Memory usage per processor = 4.12361 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1000 -138771.2 0 -134635 6866.6499 - 100 508.80533 -136736.12 0 -134631.6 6361.7858 -Loop time of 2.74532 on 4 procs for 100 steps with 32000 atoms - -Pair time (%) = 2.62235 (95.5209) -Neigh time (%) = 0.0214692 (0.782031) -Comm time (%) = 0.0812815 (2.96073) -Outpt time (%) = 4.88758e-05 (0.00178033) -Other time (%) = 0.0201654 (0.734538) - -Nlocal: 8000 ave 8015 max 7978 min -Histogram: 1 0 0 0 0 0 1 1 0 1 -Nghost: 4995 ave 5017 max 4980 min -Histogram: 1 0 1 1 0 0 0 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 223704 ave 224108 max 223131 min -Histogram: 1 0 0 0 0 0 1 1 0 1 - -Total # of neighbors = 894818 -Ave neighs/atom = 27.9631 -Neighbor list builds = 2 -Dangerous builds = 0 diff --git a/bench/POTENTIALS/log.26Jun12.tersoff.1 b/bench/POTENTIALS/log.26Jun12.tersoff.1 deleted file mode 100644 index 7e4046ae50..0000000000 --- a/bench/POTENTIALS/log.26Jun12.tersoff.1 +++ /dev/null @@ -1,54 +0,0 @@ -LAMMPS (29 Jun 2012) -# bulk Si via Tersoff - -units metal -atom_style atomic - -lattice diamond 5.431 -Lattice spacing in x,y,z = 5.431 5.431 5.431 -region box block 0 20 0 20 0 10 -create_box 1 box -Created orthogonal box = (0 0 0) to (108.62 108.62 54.31) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 32000 atoms - -pair_style tersoff -pair_coeff * * Si.tersoff Si -mass 1 28.06 - -velocity all create 1000.0 376847 loop geom - -neighbor 1.0 bin -neigh_modify delay 5 every 1 - -fix 1 all nve - -timestep 0.001 - -run 100 -Memory usage per processor = 10.9293 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1000 -148173.19 0 -144036.99 7019.4434 - 100 430.57813 -145815.61 0 -144034.65 -14550.734 -Loop time of 11.972 on 1 procs for 100 steps with 32000 atoms - -Pair time (%) = 11.8132 (98.6733) -Neigh time (%) = 0.07127 (0.595304) -Comm time (%) = 0.0146098 (0.122033) -Outpt time (%) = 0.000103951 (0.000868278) -Other time (%) = 0.072855 (0.608543) - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 11537 ave 11537 max 11537 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 530500 ave 530500 max 530500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 530500 -Ave neighs/atom = 16.5781 -Neighbor list builds = 2 -Dangerous builds = 0 diff --git a/bench/POTENTIALS/log.26Jun12.tersoff.4 b/bench/POTENTIALS/log.26Jun12.tersoff.4 deleted file mode 100644 index 4227280f9c..0000000000 --- a/bench/POTENTIALS/log.26Jun12.tersoff.4 +++ /dev/null @@ -1,54 +0,0 @@ -LAMMPS (29 Jun 2012) -# bulk Si via Tersoff - -units metal -atom_style atomic - -lattice diamond 5.431 -Lattice spacing in x,y,z = 5.431 5.431 5.431 -region box block 0 20 0 20 0 10 -create_box 1 box -Created orthogonal box = (0 0 0) to (108.62 108.62 54.31) - 2 by 2 by 1 MPI processor grid -create_atoms 1 box -Created 32000 atoms - -pair_style tersoff -pair_coeff * * Si.tersoff Si -mass 1 28.06 - -velocity all create 1000.0 376847 loop geom - -neighbor 1.0 bin -neigh_modify delay 5 every 1 - -fix 1 all nve - -timestep 0.001 - -run 100 -Memory usage per processor = 3.7734 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1000 -148173.19 0 -144036.99 7019.4434 - 100 430.57813 -145815.61 0 -144034.65 -14550.734 -Loop time of 3.05629 on 4 procs for 100 steps with 32000 atoms - -Pair time (%) = 2.97947 (97.4868) -Neigh time (%) = 0.0181618 (0.594243) -Comm time (%) = 0.0390878 (1.27893) -Outpt time (%) = 4.84586e-05 (0.00158554) -Other time (%) = 0.0195136 (0.638475) - -Nlocal: 8000 ave 8005 max 7993 min -Histogram: 1 0 0 0 0 1 0 1 0 1 -Nghost: 4580.25 ave 4593 max 4567 min -Histogram: 1 0 0 1 0 0 0 1 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 132625 ave 132785 max 132562 min -Histogram: 2 1 0 0 0 0 0 0 0 1 - -Total # of neighbors = 530500 -Ave neighs/atom = 16.5781 -Neighbor list builds = 2 -Dangerous builds = 0 diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 967f229759..a498861156 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -104,7 +104,7 @@ set(OTHER_PACKAGES KIM PYTHON MSCG MPIIO VORONOI POEMS LATTE USER-ATC USER-AWPMD USER-CGDNA USER-MESO USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-LB USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC - USER-MOLFILE USER-NETCDF USER-PHONON USER-QTB USER-REAXC USER-SMD + USER-MOFFF USER-MOLFILE USER-NETCDF USER-PHONON USER-QTB USER-REAXC USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-VTK USER-QUIP USER-QMMM) set(ACCEL_PACKAGES USER-OMP KOKKOS OPT USER-INTEL GPU) foreach(PKG ${DEFAULT_PACKAGES}) @@ -170,13 +170,6 @@ if(ENABLE_KSPACE) endif() endif() -if(ENABLE_MISC) - option(LAMMPS_XDR "include XDR compatibility files for doing particle dumps in XTC format" OFF) - if(LAMMPS_XDR) - add_definitions(-DLAMMPS_XDR) # for liblammps - endif() -endif() - if(ENABLE_MSCG OR ENABLE_USER-ATC OR ENABLE_USER-AWPMD OR ENABLE_USER-QUIP OR ENABLE_LATTE) find_package(LAPACK) if(NOT LAPACK_FOUND) @@ -198,14 +191,13 @@ if(ENABLE_PYTHON) add_definitions(-DLMP_PYTHON) include_directories(${PYTHON_INCLUDE_DIR}) list(APPEND LAMMPS_LINK_LIBS ${PYTHON_LIBRARY}) - if(NOT PYTHON_INSTDIR) - execute_process(COMMAND ${PYTHON_EXECUTABLE} - -c "import distutils.sysconfig as cg; print(cg.get_python_lib(1,0,prefix='${CMAKE_INSTALL_PREFIX}'))" - OUTPUT_VARIABLE PYTHON_INSTDIR OUTPUT_STRIP_TRAILING_WHITESPACE) - endif() - install(FILES ${CMAKE_CURRENT_SOURCE_DIR}/../python/lammps.py DESTINATION ${PYTHON_INSTDIR}) - if(NOT BUILD_SHARED_LIBS) - message(FATAL_ERROR "Python package need lammps to be build shared, use -DBUILD_SHARED_LIBS=ON") + if(BUILD_SHARED_LIBS) + if(NOT PYTHON_INSTDIR) + execute_process(COMMAND ${PYTHON_EXECUTABLE} + -c "import distutils.sysconfig as cg; print(cg.get_python_lib(1,0,prefix='${CMAKE_INSTALL_PREFIX}'))" + OUTPUT_VARIABLE PYTHON_INSTDIR OUTPUT_STRIP_TRAILING_WHITESPACE) + endif() + install(FILES ${CMAKE_CURRENT_SOURCE_DIR}/../python/lammps.py DESTINATION ${PYTHON_INSTDIR}) endif() endif() @@ -248,8 +240,8 @@ if(ENABLE_LATTE) message(STATUS "LATTE not found - we will build our own") include(ExternalProject) ExternalProject_Add(latte_build - URL https://github.com/lanl/LATTE/archive/v1.0.1.tar.gz - URL_MD5 5137e28cb1a64444bd571c98c98a6eee + URL https://github.com/lanl/LATTE/archive/v1.1.1.tar.gz + URL_MD5 cb86f1d2473ce00aa61ff6a023154b03 SOURCE_SUBDIR cmake CMAKE_ARGS -DCMAKE_INSTALL_PREFIX= -DCMAKE_POSITION_INDEPENDENT_CODE=${CMAKE_POSITION_INDEPENDENT_CODE} ) @@ -298,7 +290,21 @@ if(ENABLE_USER-VTK) endif() if(ENABLE_KIM) - find_package(KIM REQUIRED) + find_package(KIM QUIET) + if(NOT KIM_FOUND) + message(STATUS "KIM not found - we will build our own") + include(ExternalProject) + ExternalProject_Add(kim_build + URL https://github.com/openkim/kim-api/archive/v1.9.4.tar.gz + URL_MD5 f4d35a1705eed46d64c7c0ab448ff3e0 + BUILD_IN_SOURCE 1 + CONFIGURE_COMMAND /configure --prefix= + ) + ExternalProject_get_property(kim_build INSTALL_DIR) + set(KIM_INCLUDE_DIRS ${INSTALL_DIR}/include/kim-api-v1) + set(KIM_LIBRARIES ${INSTALL_DIR}/lib/libkim-api-v1.so) + list(APPEND LAMMPS_DEPS kim_build) + endif() list(APPEND LAMMPS_LINK_LIBS ${KIM_LIBRARIES}) include_directories(${KIM_INCLUDE_DIRS}) endif() @@ -401,6 +407,10 @@ foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD target_include_directories(awpmd PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/awpmd/systems/interact ${LAMMPS_LIB_SOURCE_DIR}/awpmd/ivutils/include) elseif(PKG_LIB STREQUAL h5md) target_include_directories(h5md PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/h5md/include) + elseif(PKG_LIB STREQUAL colvars) + target_compile_options(colvars PRIVATE -DLEPTON) + target_include_directories(colvars PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/colvars/lepton/include) + target_include_directories(colvars PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/colvars) else() target_include_directories(${PKG_LIB} PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}) endif() @@ -480,6 +490,8 @@ if(ENABLE_KOKKOS) ${KOKKOS_PKG_SOURCES_DIR}/neigh_list_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/neigh_bond_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/fix_nh_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/nbin_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/npair_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/domain_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/modify_kokkos.cpp) set_property(GLOBAL PROPERTY "KOKKOS_PKG_SOURCES" "${KOKKOS_PKG_SOURCES}") @@ -487,6 +499,17 @@ if(ENABLE_KOKKOS) # detects styles which have KOKKOS version RegisterStylesExt(${KOKKOS_PKG_SOURCES_DIR} kokkos KOKKOS_PKG_SOURCES) + # register kokkos-only styles + RegisterNBinStyle(${KOKKOS_PKG_SOURCES_DIR}/nbin_kokkos.h) + RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_kokkos.h) + + if(ENABLE_USER-DPD) + get_property(KOKKOS_PKG_SOURCES GLOBAL PROPERTY KOKKOS_PKG_SOURCES) + list(APPEND KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/npair_ssa_kokkos.cpp) + RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_ssa_kokkos.h) + set_property(GLOBAL PROPERTY "KOKKOS_PKG_SOURCES" "${KOKKOS_PKG_SOURCES}") + endif() + get_property(KOKKOS_PKG_SOURCES GLOBAL PROPERTY KOKKOS_PKG_SOURCES) list(APPEND LIB_SOURCES ${KOKKOS_PKG_SOURCES}) diff --git a/cmake/Modules/StyleHeaderUtils.cmake b/cmake/Modules/StyleHeaderUtils.cmake index 32054c53ba..c6f580f463 100644 --- a/cmake/Modules/StyleHeaderUtils.cmake +++ b/cmake/Modules/StyleHeaderUtils.cmake @@ -11,6 +11,12 @@ function(FindStyleHeaders path style_class file_pattern headers) set_property(GLOBAL PROPERTY ${headers} "${hlist}") endfunction(FindStyleHeaders) +function(AddStyleHeader path headers) + get_property(hlist GLOBAL PROPERTY ${headers}) + list(APPEND hlist ${path}) + set_property(GLOBAL PROPERTY ${headers} "${hlist}") +endfunction(AddStyleHeader) + function(FindStyleHeadersExt path style_class extension headers sources) get_property(hlist GLOBAL PROPERTY ${headers}) get_property(slist GLOBAL PROPERTY ${sources}) @@ -62,6 +68,22 @@ function(GenerateStyleHeader path property style) CreateStyleHeader("${path}" "style_${style}.h" ${files}) endfunction(GenerateStyleHeader) +function(RegisterNBinStyles search_path) + FindStyleHeaders(${search_path} NBIN_CLASS nbin_ NBIN ) # nbin ) # neighbor +endfunction(RegisterNBinStyles) + +function(RegisterNPairStyles search_path) + FindStyleHeaders(${search_path} NPAIR_CLASS npair_ NPAIR ) # npair ) # neighbor +endfunction(RegisterNPairStyles) + +function(RegisterNBinStyle path) + AddStyleHeader(${path} NBIN) +endfunction(RegisterNBinStyle) + +function(RegisterNPairStyle path) + AddStyleHeader(${path} NPAIR) +endfunction(RegisterNPairStyle) + function(RegisterStyles search_path) FindStyleHeaders(${search_path} ANGLE_CLASS angle_ ANGLE ) # angle ) # force FindStyleHeaders(${search_path} ATOM_CLASS atom_vec_ ATOM_VEC ) # atom ) # atom atom_vec_hybrid diff --git a/doc/Makefile b/doc/Makefile index 2274ca5550..0a5dbe1e7d 100644 --- a/doc/Makefile +++ b/doc/Makefile @@ -20,7 +20,8 @@ ifeq ($(shell which virtualenv >/dev/null 2>&1; echo $$?), 0) HAS_VIRTUALENV = YES endif -SOURCES=$(wildcard src/*.txt) +SPHINXEXTRA = -j $(shell $(PYTHON) -c 'import multiprocessing;print(multiprocessing.cpu_count())') +SOURCES=$(filter-out $(wildcard src/lammps_commands*.txt) src/lammps_support.txt src/lammps_tutorials.txt,$(wildcard src/*.txt)) OBJECTS=$(SOURCES:src/%.txt=$(RSTDIR)/%.rst) .PHONY: help clean-all clean epub html pdf old venv spelling anchor_check @@ -55,7 +56,7 @@ html: $(OBJECTS) $(ANCHORCHECK) @(\ . $(VENV)/bin/activate ;\ cp -r src/* $(RSTDIR)/ ;\ - sphinx-build -j 8 -b html -c utils/sphinx-config -d $(BUILDDIR)/doctrees $(RSTDIR) html ;\ + sphinx-build $(SPHINXEXTRA) -b html -c utils/sphinx-config -d $(BUILDDIR)/doctrees $(RSTDIR) html ;\ echo "############################################" ;\ doc_anchor_check src/*.txt ;\ echo "############################################" ;\ @@ -91,7 +92,7 @@ epub: $(OBJECTS) @(\ . $(VENV)/bin/activate ;\ cp -r src/* $(RSTDIR)/ ;\ - sphinx-build -j 8 -b epub -c utils/sphinx-config -d $(BUILDDIR)/doctrees $(RSTDIR) epub ;\ + sphinx-build $(SPHINXEXTRA) -b epub -c utils/sphinx-config -d $(BUILDDIR)/doctrees $(RSTDIR) epub ;\ deactivate ;\ ) @mv epub/LAMMPS.epub . @@ -159,7 +160,7 @@ $(VENV): @( \ virtualenv -p $(PYTHON) $(VENV); \ . $(VENV)/bin/activate; \ - pip install Sphinx==1.5.6; \ + pip install Sphinx; \ pip install sphinxcontrib-images; \ deactivate;\ ) diff --git a/doc/src/Developer/developer.tex b/doc/src/Developer/developer.tex index 3ba9018fb9..9d9a93a53d 100644 --- a/doc/src/Developer/developer.tex +++ b/doc/src/Developer/developer.tex @@ -449,15 +449,15 @@ Writing fixes is a flexible way of extending LAMMPS. Users can implement many things using fixes: \begin{itemize} -\item changing particles attributes (positions, velocities, forces, etc.). +\item changing particles attributes (positions, velocities, forces, etc.). Example: FixFreeze. \item reading/writing data. Example: FixRestart. \item implementing boundary conditions. Example: FixWall. -\item saving information about particles for future use (previous positions, +\item saving information about particles for future use (previous positions, for instance). Example: FixStoreState. \end{itemize} -All fixes are derived from class Fix and must have constructor with the +All fixes are derived from class Fix and must have constructor with the signature: FixMine(class LAMMPS *, int, char **). Every fix must be registered in LAMMPS by writing the following lines @@ -478,7 +478,7 @@ included in the file "style\_fix.h". In case if you use LAMMPS make, this file is generated automatically - all files starting with prefix fix\_ are included, so call your header the same way. Otherwise, donÕt forget to add your include into "style\_fix.h". - + Let's write a simple fix which will print average velocity at the end of each timestep. First of all, implement a constructor: @@ -487,11 +487,11 @@ of each timestep. First of all, implement a constructor: FixPrintVel::FixPrintVel(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { - if (narg < 4) + if (narg < 4) error->all(FLERR,"Illegal fix print command"); - + nevery = atoi(arg[3]); - if (nevery <= 0) + if (nevery <= 0) error->all(FLERR,"Illegal fix print command"); } \end{verbatim} @@ -545,7 +545,7 @@ void FixPrintVel::end_of_step() { // for add3, scale3 using namespace MathExtra; - + double** v = atom->v; int nlocal = atom->nlocal; double localAvgVel[4]; // 4th element for particles count @@ -559,7 +559,7 @@ void FixPrintVel::end_of_step() MPI_Allreduce(localAvgVel, globalAvgVel, 4, MPI_DOUBLE, MPI_SUM, world); scale3(1.0 / globalAvgVel[3], globalAvgVel); if (comm->me == 0) { - printf("\%e, \%e, \%e\n", + printf("\%e, \%e, \%e\n", globalAvgVel[0], globalAvgVel[1], globalAvgVel[2]); } } @@ -607,14 +607,15 @@ this situation there are several methods which should be implemented: \begin{itemize} \item \verb|double memory_usage| - return how much memory fix uses -\item \verb|void grow_arrays(int)| - do reallocation of the per particle arrays +\item \verb|void grow_arrays(int)| - do reallocation of the per particle arrays in your fix -\item \verb|void copy_arrays(int i, int j)| - copy i-th per-particle information - to j-th. Used when atoms sorting is performed +\item \verb|void copy_arrays(int i, int j, int delflag)| - copy i-th per-particle + information to j-th. Used when atoms sorting is performed. if delflag is set + and atom j owns a body, move the body information to atom i. \item \verb|void set_arrays(int i)| - sets i-th particle related information to zero \end{itemize} -Note, that if your class implements these methods, it must call add calls of +Note, that if your class implements these methods, it must call add calls of add\_callback and delete\_callback to constructor and destructor: \begin{center} @@ -654,7 +655,7 @@ void FixSavePos::grow_arrays(int nmax) memory->grow(this->x, nmax, 3, "FixSavePos:x"); } -void FixSavePos::copy_arrays(int i, int j) +void FixSavePos::copy_arrays(int i, int j, int delflag) { memcpy(this->x[j], this->x[i], sizeof(double) * 3); } @@ -670,7 +671,7 @@ int FixSavePos::pack_exchange(int i, double *buf) buf[m++] = x[i][0]; buf[m++] = x[i][1]; buf[m++] = x[i][2]; - + return m; } diff --git a/doc/src/Eqs/angle_class2_p6.jpg b/doc/src/Eqs/angle_class2_p6.jpg new file mode 100644 index 0000000000..c096f6922c Binary files /dev/null and b/doc/src/Eqs/angle_class2_p6.jpg differ diff --git a/doc/src/Eqs/angle_cosine_buck6d.jpg b/doc/src/Eqs/angle_cosine_buck6d.jpg new file mode 100644 index 0000000000..69b668c086 Binary files /dev/null and b/doc/src/Eqs/angle_cosine_buck6d.jpg differ diff --git a/doc/src/Eqs/improper_inversion_harmonic.jpg b/doc/src/Eqs/improper_inversion_harmonic.jpg new file mode 100644 index 0000000000..793311e8ad Binary files /dev/null and b/doc/src/Eqs/improper_inversion_harmonic.jpg differ diff --git a/doc/src/Eqs/pair_buck6d.jpg b/doc/src/Eqs/pair_buck6d.jpg new file mode 100644 index 0000000000..ca7f071b03 Binary files /dev/null and b/doc/src/Eqs/pair_buck6d.jpg differ diff --git a/doc/src/Eqs/pair_buck6d.txt b/doc/src/Eqs/pair_buck6d.txt new file mode 100644 index 0000000000..4888444d8c --- /dev/null +++ b/doc/src/Eqs/pair_buck6d.txt @@ -0,0 +1,9 @@ +\documentclass[12pt]{article} + +\begin{document} + +\begin{eqnarray*} + E = A e^{-\kappa r} - \frac{C}{r^6} \cdot \frac{1}{1 + D r^{14}} \qquad r < r_c \\ +\end{eqnarray*} + +\end{document} diff --git a/doc/src/Eqs/pair_coul_gauss.jpg b/doc/src/Eqs/pair_coul_gauss.jpg new file mode 100644 index 0000000000..c286650eb2 Binary files /dev/null and b/doc/src/Eqs/pair_coul_gauss.jpg differ diff --git a/doc/src/Eqs/pair_coul_shield.jpg b/doc/src/Eqs/pair_coul_shield.jpg new file mode 100644 index 0000000000..83eb059ac8 Binary files /dev/null and b/doc/src/Eqs/pair_coul_shield.jpg differ diff --git a/doc/src/Eqs/pair_coul_shield.tex b/doc/src/Eqs/pair_coul_shield.tex new file mode 100644 index 0000000000..bd92fb6801 --- /dev/null +++ b/doc/src/Eqs/pair_coul_shield.tex @@ -0,0 +1,33 @@ +\documentclass[aps,pr,onecolumn,superscriptaddress,noshowpacs,a4paper,15pt]{revtex4} +\pdfoutput=1 +\bibliographystyle{apsrev4} +\usepackage{color} +\usepackage{dcolumn} %Align table columns on decimal point +\usepackage{amssymb} +\usepackage{amsmath} +\usepackage{amsthm} +\usepackage{graphicx} +\usepackage[pdftex]{hyperref} +\hypersetup{colorlinks=true,citecolor=blue,linkcolor=red,urlcolor=blue} +\usepackage[all]{hypcap} +\newcommand{\red}{\color{red}} +\newcommand{\blue}{\color{blue}} +\definecolor{green}{rgb}{0,0.5,0} +\newcommand{\green}{\color{green}} +\newcommand{\white}{\color{white}} +%\newcommand{\cite}[1]{\hspace{-1 ex} % \nocite{#1}\citenum{#1}} +\thickmuskip=0.5\thickmuskip %shorter spaces in math + +\begin{document} +\begingroup +\Large +\begin{eqnarray*} + E & = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\[15pt] + V_{ij} & = & {\rm Tap}(r_{ij})\frac{\kappa q_i q_j}{\sqrt[3]{r_{ij}^3+(1/\lambda_{ij})^3}}\\[15pt] + {\rm Tap}(r_{ij}) & = & 20\left ( \frac{r_{ij}}{R_{cut}} \right )^7 - + 70\left ( \frac{r_{ij}}{R_{cut}} \right )^6 + + 84\left ( \frac{r_{ij}}{R_{cut}} \right )^5 - + 35\left ( \frac{r_{ij}}{R_{cut}} \right )^4 + 1 +\end{eqnarray*} +\endgroup +\end{document} diff --git a/doc/src/Eqs/pair_ilp_graphene_hbn.jpg b/doc/src/Eqs/pair_ilp_graphene_hbn.jpg new file mode 100644 index 0000000000..b28c0c6dc9 Binary files /dev/null and b/doc/src/Eqs/pair_ilp_graphene_hbn.jpg differ diff --git a/doc/src/Eqs/pair_ilp_graphene_hbn.tex b/doc/src/Eqs/pair_ilp_graphene_hbn.tex new file mode 100644 index 0000000000..47ce30ac7c --- /dev/null +++ b/doc/src/Eqs/pair_ilp_graphene_hbn.tex @@ -0,0 +1,42 @@ +\documentclass[aps,pr,onecolumn,superscriptaddress,noshowpacs,a4paper,15pt]{revtex4} +\pdfoutput=1 +\bibliographystyle{apsrev4} +\usepackage{color} +\usepackage{dcolumn} %Align table columns on decimal point +\usepackage{amssymb} +\usepackage{amsmath} +\usepackage{amsthm} +\usepackage{graphicx} +\usepackage[pdftex]{hyperref} +\hypersetup{colorlinks=true,citecolor=blue,linkcolor=red,urlcolor=blue} +\usepackage[all]{hypcap} +\newcommand{\red}{\color{red}} +\newcommand{\blue}{\color{blue}} +\definecolor{green}{rgb}{0,0.5,0} +\newcommand{\green}{\color{green}} +\newcommand{\white}{\color{white}} +%\newcommand{\cite}[1]{\hspace{-1 ex} % \nocite{#1}\citenum{#1}} +\thickmuskip=0.5\thickmuskip %shorter spaces in math +% +\begin{document} +% +\begingroup +\Large +\begin{eqnarray*} + E & = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\[15pt] + V_{ij} & = & {\rm Tap}(r_{ij})\left \{ e^{-\alpha (r_{ij}/\beta -1)} + \left [ \epsilon + f(\rho_{ij}) + f(\rho_{ji})\right ] - + \frac{1}{1+e^{-d\left [ \left ( r_{ij}/\left (s_R \cdot r^{eff} \right ) \right )-1 \right ]}} + \cdot \frac{C_6}{r^6_{ij}} \right \}\\[15pt] + \rho_{ij}^2 & = & r_{ij}^2 - ({\bf r}_{ij} \cdot {\bf n}_i)^2 \\[15pt] + \rho_{ji}^2 & = & r_{ij}^2 - ({\bf r}_{ij} \cdot {\bf n}_j)^2 \\[15pt] + f(\rho) & = & C e^{ -( \rho / \delta )^2 }\\[15pt] + {\rm Tap}(r_{ij}) & = & 20\left ( \frac{r_{ij}}{R_{cut}} \right )^7 - + 70\left ( \frac{r_{ij}}{R_{cut}} \right )^6 + + 84\left ( \frac{r_{ij}}{R_{cut}} \right )^5 - + 35\left ( \frac{r_{ij}}{R_{cut}} \right )^4 + 1 +\end{eqnarray*} +\endgroup +% +\end{document} +% diff --git a/doc/src/Eqs/pair_kolmogorov_crespi_full.jpg b/doc/src/Eqs/pair_kolmogorov_crespi_full.jpg new file mode 100644 index 0000000000..e9d306d505 Binary files /dev/null and b/doc/src/Eqs/pair_kolmogorov_crespi_full.jpg differ diff --git a/doc/src/Eqs/pair_kolmogorov_crespi_full.tex b/doc/src/Eqs/pair_kolmogorov_crespi_full.tex new file mode 100644 index 0000000000..606aa8b5fe --- /dev/null +++ b/doc/src/Eqs/pair_kolmogorov_crespi_full.tex @@ -0,0 +1,33 @@ +\documentclass[aps,pr,onecolumn,superscriptaddress,noshowpacs,a4paper,15pt]{revtex4} +\pdfoutput=1 +\bibliographystyle{apsrev4} +\usepackage{color} +\usepackage{dcolumn} %Align table columns on decimal point +\usepackage{amssymb} +\usepackage{amsmath} +\usepackage{amsthm} +\usepackage{graphicx} +\usepackage[pdftex]{hyperref} +\hypersetup{colorlinks=true,citecolor=blue,linkcolor=red,urlcolor=blue} +\usepackage[all]{hypcap} +\newcommand{\red}{\color{red}} +\newcommand{\blue}{\color{blue}} +\definecolor{green}{rgb}{0,0.5,0} +\newcommand{\green}{\color{green}} +\newcommand{\white}{\color{white}} +%\newcommand{\cite}[1]{\hspace{-1 ex} % \nocite{#1}\citenum{#1}} +\thickmuskip=0.5\thickmuskip %shorter spaces in math + +\begin{document} + +\begingroup +\Large +\begin{eqnarray*} + E & = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\[15pt] + V_{ij} & = & e^{-\lambda (r_{ij} -z_0)} \left [ C + f(\rho_{ij}) + f(\rho_{ji}) - A \left ( \frac{r_{ij}}{z_0}\right )^{-6} \right ] \\ + \rho_{ij}^2 & = & r_{ij}^2 - ({\bf r}_{ij}\cdot {\bf n}_{i})^2 \\[15pt] + \rho_{ji}^2 & = & r_{ij}^2 - ({\bf r}_{ij}\cdot {\bf n}_{j})^2 \\[15pt] + f(\rho) & = & e^{-(\rho/\delta)^2} \sum_{n=0}^2 C_{2n} { \rho/\delta }^{2n} +\end{eqnarray*} +\endgroup +\end{document} diff --git a/doc/src/Eqs/pair_ufm.jpg b/doc/src/Eqs/pair_ufm.jpg new file mode 100644 index 0000000000..40273da680 Binary files /dev/null and b/doc/src/Eqs/pair_ufm.jpg differ diff --git a/doc/src/Eqs/pair_ufm.tex b/doc/src/Eqs/pair_ufm.tex new file mode 100644 index 0000000000..8a6dde5520 --- /dev/null +++ b/doc/src/Eqs/pair_ufm.tex @@ -0,0 +1,14 @@ +\documentclass[12pt]{article} + +\begin{document} + +$$ + E = -\varepsilon\, \ln{\left[1-\exp{\left(-r^{2}/\sigma^{2}\right)}\right]} \qquad r < r_c +$$ + +$$ + \varepsilon = p\,k_B\,T +$$ + +\end{document} + diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt index 303e951fab..077927ccc7 100644 --- a/doc/src/Manual.txt +++ b/doc/src/Manual.txt @@ -1,9 +1,9 @@ LAMMPS Users Manual - + - + @@ -18,12 +18,10 @@ :line -

+LAMMPS Documentation :c,h1 +20 Apr 2018 version :c,h2 -LAMMPS Documentation :c,h3 -22 Sep 2017 version :c,h4 - -Version info: :h4 +Version info: :h3 The LAMMPS "version" is the date when it was released, such as 1 May 2010. LAMMPS is updated continuously. Whenever we fix a bug or add a @@ -176,11 +174,11 @@ END_RST --> 5.1 "Measuring performance"_acc_1 :ulb,b 5.2 "Algorithms and code options to boost performace"_acc_2 :b 5.3 "Accelerator packages with optimized styles"_acc_3 :b - 5.3.1 "GPU package"_accelerate_gpu.html :ulb,b + 5.3.1 "GPU package"_accelerate_gpu.html :b 5.3.2 "USER-INTEL package"_accelerate_intel.html :b 5.3.3 "KOKKOS package"_accelerate_kokkos.html :b 5.3.4 "USER-OMP package"_accelerate_omp.html :b - 5.3.5 "OPT package"_accelerate_opt.html :ule,b + 5.3.5 "OPT package"_accelerate_opt.html :b 5.4 "Comparison of various accelerator packages"_acc_4 :ule,b "How-to discussions"_Section_howto.html :l 6.1 "Restarting a simulation"_howto_1 :ulb,b diff --git a/doc/src/PDF/colvars-refman-lammps.pdf b/doc/src/PDF/colvars-refman-lammps.pdf index ef1ed3b545..7f52367c82 100644 Binary files a/doc/src/PDF/colvars-refman-lammps.pdf and b/doc/src/PDF/colvars-refman-lammps.pdf differ diff --git a/doc/src/Section_accelerate.txt b/doc/src/Section_accelerate.txt index bb0c93b8aa..d5cbf77a84 100644 --- a/doc/src/Section_accelerate.txt +++ b/doc/src/Section_accelerate.txt @@ -8,7 +8,7 @@ Section"_Section_howto.html :c :line -5. Accelerating LAMMPS performance :h3 +5. Accelerating LAMMPS performance :h2 This section describes various methods for improving LAMMPS performance for different classes of problems running on different @@ -41,7 +41,7 @@ compute nodes, on different hardware platforms. :line :line -5.1 Measuring performance :h4,link(acc_1) +5.1 Measuring performance :h3,link(acc_1) Before trying to make your simulation run faster, you should understand how it currently performs and where the bottlenecks are. @@ -89,7 +89,7 @@ LAMMPS, to obtain synchronized timings. :line -5.2 General strategies :h4,link(acc_2) +5.2 General strategies :h3,link(acc_2) NOTE: this section 5.2 is still a work in progress @@ -141,7 +141,7 @@ when using a barostat. :line -5.3 Packages with optimized styles :h4,link(acc_3) +5.3 Packages with optimized styles :h3,link(acc_3) Accelerated versions of various "pair_style"_pair_style.html, "fixes"_fix.html, "computes"_compute.html, and other commands have @@ -325,7 +325,7 @@ restrictions :ul :line -5.4 Comparison of various accelerator packages :h4,link(acc_4) +5.4 Comparison of various accelerator packages :h3,link(acc_4) NOTE: this section still needs to be re-worked with additional KOKKOS and USER-INTEL information. diff --git a/doc/src/Section_commands.txt b/doc/src/Section_commands.txt index 24f687e56e..cdbdec9ee3 100644 --- a/doc/src/Section_commands.txt +++ b/doc/src/Section_commands.txt @@ -6,7 +6,7 @@ :line -3. Commands :h3 +3. Commands :h2 This section describes how a LAMMPS input script is formatted and the input script commands used to define a LAMMPS simulation. @@ -190,7 +190,7 @@ allowed, but that should be sufficient for most use cases. :line -3.3 Input script structure :h4,link(cmd_3) +3.3 Input script structure :h3,link(cmd_3) This section describes the structure of a typical LAMMPS input script. The "examples" directory in the LAMMPS distribution contains many @@ -414,7 +414,7 @@ Input script control: :line -3.5 Individual commands :h4,link(cmd_5),link(comm) +3.5 Individual commands :h3,link(cmd_5),link(comm) This section lists all LAMMPS commands alphabetically, with a separate listing below of styles within certain commands. The "previous @@ -497,6 +497,7 @@ in the command's documentation. "region"_region.html, "replicate"_replicate.html, "rerun"_rerun.html, +"reset_ids"_reset_ids.html, "reset_timestep"_reset_timestep.html, "restart"_restart.html, "run"_run.html, @@ -537,7 +538,7 @@ package"_Section_start.html#start_3. :line -Fix styles :h4 +Fix styles :h3 See the "fix"_fix.html command for one-line descriptions of each style or click on the style itself for a full description. Some of the @@ -619,8 +620,9 @@ USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT. "pour"_fix_pour.html, "press/berendsen"_fix_press_berendsen.html, "print"_fix_print.html, -"property/atom"_fix_property_atom.html, -"python"_fix_python.html, +"property/atom (k)"_fix_property_atom.html, +"python/invoke"_fix_python_invoke.html, +"python/move"_fix_python_move.html, "qeq/comb (o)"_fix_qeq_comb.html, "qeq/dynamic"_fix_qeq.html, "qeq/fire"_fix_qeq.html, @@ -637,10 +639,10 @@ USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT. "rigid/nve (o)"_fix_rigid.html, "rigid/nvt (o)"_fix_rigid.html, "rigid/small (o)"_fix_rigid.html, -"rigid/small/nph (o)"_fix_rigid.html, -"rigid/small/npt (o)"_fix_rigid.html, -"rigid/small/nve (o)"_fix_rigid.html, -"rigid/small/nvt (o)"_fix_rigid.html, +"rigid/small/nph"_fix_rigid.html, +"rigid/small/npt"_fix_rigid.html, +"rigid/small/nve"_fix_rigid.html, +"rigid/small/nvt"_fix_rigid.html, "setforce (k)"_fix_setforce.html, "shake"_fix_shake.html, "spring"_fix_spring.html, @@ -668,7 +670,7 @@ USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT. "wall/harmonic"_fix_wall.html, "wall/lj1043"_fix_wall.html, "wall/lj126"_fix_wall.html, -"wall/lj93"_fix_wall.html, +"wall/lj93 (k)"_fix_wall.html, "wall/piston"_fix_wall_piston.html, "wall/reflect (k)"_fix_wall_reflect.html, "wall/region"_fix_wall_region.html, @@ -682,15 +684,16 @@ package"_Section_start.html#start_3. "addtorque"_fix_addtorque.html, "atc"_fix_atc.html, "ave/correlate/long"_fix_ave_correlate_long.html, +"bond/react"_fix_bond_react.html, "colvars"_fix_colvars.html, -"dpd/energy"_fix_dpd_energy.html, +"dpd/energy (k)"_fix_dpd_energy.html, "drude"_fix_drude.html, "drude/transform/direct"_fix_drude_transform.html, "drude/transform/reverse"_fix_drude_transform.html, "edpd/source"_fix_dpd_source.html, "eos/cv"_fix_eos_cv.html, "eos/table"_fix_eos_table.html, -"eos/table/rx"_fix_eos_table_rx.html, +"eos/table/rx (k)"_fix_eos_table_rx.html, "filter/corotate"_fix_filter_corotate.html, "flow/gauss"_fix_flow_gauss.html, "gle"_fix_gle.html, @@ -710,17 +713,17 @@ package"_Section_start.html#start_3. "mvv/dpd"_fix_mvv_dpd.html, "mvv/edpd"_fix_mvv_dpd.html, "mvv/tdpd"_fix_mvv_dpd.html, -"nve/dot"_fix_nve_dot.html, -"nve/dotc/langevin"_fix_nve_dotc_langevin.html, -"nve/manifold/rattle"_fix_nve_manifold_rattle.html, -"nvk"_fix_nvk.html, -"nvt/manifold/rattle"_fix_nvt_manifold_rattle.html, "nph/eff"_fix_nh_eff.html, "npt/eff"_fix_nh_eff.html, -"nve/eff"_fix_nve_eff.html, -"nvt/eff"_fix_nh_eff.html, -"nvt/sllod/eff"_fix_nvt_sllod_eff.html, "npt/uef"_fix_nh_uef.html, +"nve/dot"_fix_nve_dot.html, +"nve/dotc/langevin"_fix_nve_dotc_langevin.html, +"nve/eff"_fix_nve_eff.html, +"nve/manifold/rattle"_fix_nve_manifold_rattle.html, +"nvk"_fix_nvk.html, +"nvt/eff"_fix_nh_eff.html, +"nvt/manifold/rattle"_fix_nvt_manifold_rattle.html, +"nvt/sllod/eff"_fix_nvt_sllod_eff.html, "nvt/uef"_fix_nh_uef.html, "phonon"_fix_phonon.html, "pimd"_fix_pimd.html, @@ -728,12 +731,12 @@ package"_Section_start.html#start_3. "qeq/reax (ko)"_fix_qeq_reax.html, "qmmm"_fix_qmmm.html, "qtb"_fix_qtb.html, -"reax/c/bonds"_fix_reax_bonds.html, -"reax/c/species"_fix_reaxc_species.html, +"reax/c/bonds (k)"_fix_reax_bonds.html, +"reax/c/species (k)"_fix_reaxc_species.html, "rhok"_fix_rhok.html, -"rx"_fix_rx.html, +"rx (k)"_fix_rx.html, "saed/vtk"_fix_saed_vtk.html, -"shardlow"_fix_shardlow.html, +"shardlow (k)"_fix_shardlow.html, "smd"_fix_smd.html, "smd/adjust/dt"_fix_smd_adjust_dt.html, "smd/integrate/tlsph"_fix_smd_integrate_tlsph.html, @@ -750,7 +753,7 @@ package"_Section_start.html#start_3. :line -Compute styles :h4 +Compute styles :h3 See the "compute"_compute.html command for one-line descriptions of each style or click on the style itself for a full description. Some @@ -893,7 +896,7 @@ package"_Section_start.html#start_3. :line -Pair_style potentials :h4 +Pair_style potentials :h3 See the "pair_style"_pair_style.html command for an overview of pair potentials. Click on the style itself for a full description. Many @@ -906,7 +909,7 @@ KOKKOS, o = USER-OMP, t = OPT. "none"_pair_none.html, "zero"_pair_zero.html, "hybrid"_pair_hybrid.html, -"hybrid/overlay"_pair_hybrid.html, +"hybrid/overlay (k)"_pair_hybrid.html, "adp (o)"_pair_adp.html, "airebo (oi)"_pair_airebo.html, "airebo/morse (oi)"_pair_airebo.html, @@ -920,6 +923,7 @@ KOKKOS, o = USER-OMP, t = OPT. "born/coul/long/cs"_pair_born.html, "born/coul/msm (o)"_pair_born.html, "born/coul/wolf (go)"_pair_born.html, +"born/coul/wolf/cs"_pair_born.html, "brownian (o)"_pair_brownian.html, "brownian/poly (o)"_pair_brownian.html, "buck (giko)"_pair_buck.html, @@ -939,6 +943,7 @@ KOKKOS, o = USER-OMP, t = OPT. "coul/msm"_pair_coul.html, "coul/streitz"_pair_coul.html, "coul/wolf (ko)"_pair_coul.html, +"coul/wolf/cs"_pair_coul.html, "dpd (gio)"_pair_dpd.html, "dpd/tstat (go)"_pair_dpd.html, "dsmc"_pair_dsmc.html, @@ -975,6 +980,7 @@ KOKKOS, o = USER-OMP, t = OPT. "lj/cut/coul/long (gikot)"_pair_lj.html, "lj/cut/coul/long/cs"_pair_lj.html, "lj/cut/coul/msm (go)"_pair_lj.html, +"lj/cut/coul/wolf (o)"_pair_lj.html, "lj/cut/dipole/cut (go)"_pair_dipole.html, "lj/cut/dipole/long"_pair_dipole.html, "lj/cut/tip4p/cut (o)"_pair_lj.html, @@ -1008,7 +1014,7 @@ KOKKOS, o = USER-OMP, t = OPT. "reax"_pair_reax.html, "rebo (oi)"_pair_airebo.html, "resquared (go)"_pair_resquared.html, -"snap"_pair_snap.html, +"snap (k)"_pair_snap.html, "soft (go)"_pair_soft.html, "sw (giko)"_pair_sw.html, "table (gko)"_pair_table.html, @@ -1019,11 +1025,12 @@ KOKKOS, o = USER-OMP, t = OPT. "tip4p/cut (o)"_pair_coul.html, "tip4p/long (o)"_pair_coul.html, "tri/lj"_pair_tri_lj.html, +"ufm (got)"_pair_ufm.html, "vashishta (ko)"_pair_vashishta.html, "vashishta/table (o)"_pair_vashishta.html, -"yukawa (go)"_pair_yukawa.html, +"yukawa (gok)"_pair_yukawa.html, "yukawa/colloid (go)"_pair_yukawa_colloid.html, -"zbl (go)"_pair_zbl.html :tb(c=4,ea=c) +"zbl (gok)"_pair_zbl.html :tb(c=4,ea=c) These are additional pair styles in USER packages, which can be used if "LAMMPS is built with the appropriate @@ -1035,15 +1042,19 @@ package"_Section_start.html#start_3. "coul/cut/soft (o)"_pair_lj_soft.html, "coul/diel (o)"_pair_coul_diel.html, "coul/long/soft (o)"_pair_lj_soft.html, +"coul/shield"_pair_coul_shield.html, "dpd/fdt"_pair_dpd_fdt.html, -"dpd/fdt/energy"_pair_dpd_fdt.html, +"dpd/fdt/energy (k)"_pair_dpd_fdt.html, "eam/cd (o)"_pair_eam.html, "edip (o)"_pair_edip.html, "edip/multi"_pair_edip.html, "edpd"_pair_meso.html, "eff/cut"_pair_eff.html, -"exp6/rx"_pair_exp6_rx.html, +"exp6/rx (k)"_pair_exp6_rx.html, +"extep"_pair_extep.html, "gauss/cut"_pair_gauss.html, +"ilp/graphene/hbn"_pair_ilp_graphene_hbn.html, +"kolmogorov/crespi/full"_pair_kolmogorov_crespi_full.html, "kolmogorov/crespi/z"_pair_kolmogorov_crespi_z.html, "lennard/mdf"_pair_mdf.html, "list"_pair_list.html, @@ -1068,7 +1079,7 @@ package"_Section_start.html#start_3. "morse/smooth/linear"_pair_morse.html, "morse/soft"_pair_morse.html, "multi/lucy"_pair_multi_lucy.html, -"multi/lucy/rx"_pair_multi_lucy_rx.html, +"multi/lucy/rx (k)"_pair_multi_lucy_rx.html, "oxdna/coaxstk"_pair_oxdna.html, "oxdna/excv"_pair_oxdna.html, "oxdna/hbond"_pair_oxdna.html, @@ -1085,6 +1096,7 @@ package"_Section_start.html#start_3. "smd/triangulated/surface"_pair_smd_triangulated_surface.html, "smd/ulsph"_pair_smd_ulsph.html, "smtbq"_pair_smtbq.html, +"snap (k)"_pair_snap.html, "sph/heatconduction"_pair_sph_heatconduction.html, "sph/idealgas"_pair_sph_idealgas.html, "sph/lj"_pair_sph_lj.html, @@ -1092,7 +1104,7 @@ package"_Section_start.html#start_3. "sph/taitwater"_pair_sph_taitwater.html, "sph/taitwater/morris"_pair_sph_taitwater_morris.html, "srp"_pair_srp.html, -"table/rx"_pair_table_rx.html, +"table/rx (k)"_pair_table_rx.html, "tdpd"_pair_meso.html, "tersoff/table (o)"_pair_tersoff.html, "thole"_pair_thole.html, @@ -1100,7 +1112,7 @@ package"_Section_start.html#start_3. :line -Bond_style potentials :h4 +Bond_style potentials :h3 See the "bond_style"_bond_style.html command for an overview of bond potentials. Click on the style itself for a full description. Some @@ -1134,7 +1146,7 @@ package"_Section_start.html#start_3. :line -Angle_style potentials :h4 +Angle_style potentials :h3 See the "angle_style"_angle_style.html command for an overview of angle potentials. Click on the style itself for a full description. @@ -1170,7 +1182,7 @@ package"_Section_start.html#start_3. :line -Dihedral_style potentials :h4 +Dihedral_style potentials :h3 See the "dihedral_style"_dihedral_style.html command for an overview of dihedral potentials. Click on the style itself for a full @@ -1204,7 +1216,7 @@ package"_Section_start.html#start_3. :line -Improper_style potentials :h4 +Improper_style potentials :h3 See the "improper_style"_improper_style.html command for an overview of improper potentials. Click on the style itself for a full @@ -1233,7 +1245,7 @@ package"_Section_start.html#start_3. :line -Kspace solvers :h4 +Kspace solvers :h3 See the "kspace_style"_kspace_style.html command for an overview of Kspace solvers. Click on the style itself for a full description. @@ -1247,7 +1259,7 @@ USER-OMP, t = OPT. "ewald/disp"_kspace_style.html, "msm (o)"_kspace_style.html, "msm/cg (o)"_kspace_style.html, -"pppm (go)"_kspace_style.html, +"pppm (gok)"_kspace_style.html, "pppm/cg (o)"_kspace_style.html, "pppm/disp (i)"_kspace_style.html, "pppm/disp/tip4p"_kspace_style.html, diff --git a/doc/src/Section_errors.txt b/doc/src/Section_errors.txt index f5829f92fb..2821f1ff5d 100644 --- a/doc/src/Section_errors.txt +++ b/doc/src/Section_errors.txt @@ -8,7 +8,7 @@ Section"_Section_history.html :c :line -12. Errors :h3 +12. Errors :h2 This section describes the errors you can encounter when using LAMMPS, either conceptually, or as printed out by the program. @@ -167,7 +167,7 @@ As a last resort, you can send an email directly to the :line -12.3 Error & warning messages :h4,link(err_3) +12.3 Error & warning messages :h3,link(err_3) These are two alphabetic lists of the "ERROR"_#error and "WARNING"_#warn messages LAMMPS prints out and the reason why. If the @@ -186,7 +186,7 @@ packages"_Section_start.html#start_3 are not listed here. If such an error occurs and is not self-explanatory, you'll need to look in the source code or contact the author of the package. -Errors: :h4,link(error) +Errors: :h3,link(error) :dlb @@ -1565,15 +1565,6 @@ This operation is not allowed. :dd This operation is not allowed. :dd -{Cannot use -cuda on and -kokkos on together} :dt - -This is not allowed since both packages can use GPUs. :dd - -{Cannot use -cuda on without USER-CUDA installed} :dt - -The USER-CUDA package must be installed via "make yes-user-cuda" -before LAMMPS is built. :dd - {Cannot use -kokkos on without KOKKOS installed} :dt Self-explanatory. :dd @@ -1597,11 +1588,6 @@ solver/pair style. :dd This is a current restriction of this command. :dd -{Cannot use GPU package with USER-CUDA package enabled} :dt - -You cannot use both the GPU and USER-CUDA packages -together. Use one or the other. :dd - {Cannot use Kokkos pair style with rRESPA inner/middle} :dt Self-explanatory. :dd @@ -8252,12 +8238,6 @@ Self-explanatory. :dd The package command cannot be used afer a read_data, read_restart, or create_box command. :dd -{Package cuda command without USER-CUDA package enabled} :dt - -The USER-CUDA package must be installed via "make yes-user-cuda" -before LAMMPS is built, and the "-c on" must be used to enable the -package. :dd - {Package gpu command without GPU package installed} :dt The GPU package must be installed via "make yes-gpu" before LAMMPS is @@ -10230,22 +10210,6 @@ it in different ways. :dd Self-explanatory. :dd -{USER-CUDA mode requires CUDA variant of min style} :dt - -CUDA mode is enabled, so the min style must include a cuda suffix. :dd - -{USER-CUDA mode requires CUDA variant of run style} :dt - -CUDA mode is enabled, so the run style must include a cuda suffix. :dd - -{USER-CUDA package does not yet support comm_style tiled} :dt - -Self-explanatory. :dd - -{USER-CUDA package requires a cuda enabled atom_style} :dt - -Self-explanatory. :dd - {Unable to initialize accelerator for use} :dt There was a problem initializing an accelerator for the gpu package :dd @@ -10494,10 +10458,6 @@ Must use remap v option with fix deform with this pair style. :dd If fix deform is used, the remap v option is required. :dd -{Using suffix cuda without USER-CUDA package enabled} :dt - -Self-explanatory. :dd - {Using suffix gpu without GPU package installed} :dt Self-explanatory. :dd @@ -11037,7 +10997,7 @@ Self-explanatory. :dd :dle -Warnings: :h4,link(warn) +Warnings: :h3,link(warn) :dlb diff --git a/doc/src/Section_example.txt b/doc/src/Section_example.txt index f8b39be173..a2a9940f48 100644 --- a/doc/src/Section_example.txt +++ b/doc/src/Section_example.txt @@ -6,7 +6,7 @@ :line -7. Example problems :h3 +7. Example problems :h2 The LAMMPS distribution includes an examples sub-directory with many sample problems. Many are 2d models that run quickly are are @@ -46,7 +46,7 @@ Lists of both kinds of directories are given below. :line -Lowercase directories :h4 +Lowercase directories :h3 accelerate: run with various acceleration options (OpenMP, GPU, Phi) airebo: polyethylene with AIREBO potential @@ -122,7 +122,7 @@ browser. :line -Uppercase directories :h4 +Uppercase directories :h3 ASPHERE: various aspherical particle models, using ellipsoids, rigid bodies, line/triangle particles, etc COUPLE: examples of how to use LAMMPS as a library diff --git a/doc/src/Section_history.txt b/doc/src/Section_history.txt index 93e9947506..7b90410628 100644 --- a/doc/src/Section_history.txt +++ b/doc/src/Section_history.txt @@ -8,7 +8,7 @@ Section"_Manual.html :c :line -13. Future and history :h3 +13. Future and history :h2 This section lists features we plan to add to LAMMPS, features of previous versions of LAMMPS, and features of other parallel molecular @@ -20,7 +20,7 @@ dynamics codes our group has distributed. :line :line -13.1 Coming attractions :h4,link(hist_1) +13.1 Coming attractions :h3,link(hist_1) As of summer 2016 we are using the "LAMMPS project issue tracker on GitHub"_https://github.com/lammps/lammps/issues for keeping @@ -46,7 +46,7 @@ if you want to have your suggestion added to the list. :line -13.2 Past versions :h4,link(hist_2) +13.2 Past versions :h3,link(hist_2) LAMMPS development began in the mid 1990s under a cooperative research & development agreement (CRADA) between two DOE labs (Sandia and LLNL) diff --git a/doc/src/Section_howto.txt b/doc/src/Section_howto.txt index 65ae2220fe..e852e0abd4 100644 --- a/doc/src/Section_howto.txt +++ b/doc/src/Section_howto.txt @@ -6,7 +6,7 @@ :line -6. How-to discussions :h3 +6. How-to discussions :h2 This section describes how to perform common tasks using LAMMPS. @@ -454,7 +454,7 @@ NOTE: By default, for 2d systems, granular particles are still modeled as 3d spheres, not 2d discs (circles), meaning their moment of inertia will be the same as in 3d. If you wish to model granular particles in 2d as 2d discs, see the note on this topic in "Section -6.2"_Section_howto.html#howto_2, where 2d simulations are disussed. +6.2"_Section_howto.html#howto_2, where 2d simulations are discussed. :line @@ -1058,7 +1058,7 @@ Example input scripts for these kinds of models are in the body, colloid, dipole, ellipse, line, peri, pour, and tri directories of the "examples directory"_Section_example.html in the LAMMPS distribution. -Atom styles :h5 +Atom styles :h4 There are several "atom styles"_atom_style.html that allow for definition of finite-size particles: sphere, dipole, ellipsoid, line, @@ -1140,7 +1140,7 @@ ellipses. This means they have the same moment of inertia as the 3d object. When temperature is computed, the correct degrees of freedom are used for rotation in a 2d versus 3d system. -Pair potentials :h5 +Pair potentials :h4 When a system with finite-size particles is defined, the particles will only rotate and experience torque if the force field computes @@ -1168,7 +1168,7 @@ Brownian and lubrication potentials are used with spherical particles. The line, tri, and body potentials are used with line segment, triangular, and body particles respectively. -Time integration :h5 +Time integration :h4 There are several fixes that perform time integration on finite-size spherical particles, meaning the integrators update the rotational @@ -1204,7 +1204,7 @@ Note that for mixtures of point and finite-size particles, these integration fixes can only be used with "groups"_group.html which contain finite-size particles. -Computes, thermodynamics, and dump output :h5 +Computes, thermodynamics, and dump output :h4 There are several computes that calculate the temperature or rotational energy of spherical or ellipsoidal particles: @@ -1236,7 +1236,7 @@ angular momentum, the quaternion, the torque, the end-point and corner-point coordinates (for line and tri particles), and sub-particle attributes of body particles. -Rigid bodies composed of finite-size particles :h5 +Rigid bodies composed of finite-size particles :h4 The "fix rigid"_fix_rigid.html command treats a collection of particles as a rigid body, computes its inertia tensor, sums the total @@ -1319,7 +1319,7 @@ to output and the kind of data they operate on and produce: "Variables that generate values to output"_#variable "Summary table of output options and data flow between commands"_#table :ul -Global/per-atom/local data :h5,link(global) +Global/per-atom/local data :h4,link(global) Various output-related commands work with three different styles of data: global, per-atom, or local. A global datum is one or more @@ -1329,7 +1329,7 @@ atom. Local datums are calculated by each processor based on the atoms it owns, but there may be zero or more per atom, e.g. a list of bond distances. -Scalar/vector/array data :h5,link(scalar) +Scalar/vector/array data :h4,link(scalar) Global, per-atom, and local datums can each come in three kinds: a single scalar value, a vector of values, or a 2d array of values. The @@ -1352,7 +1352,7 @@ the dimension twice (array -> scalar). Thus a command that uses scalar values as input can typically also process elements of a vector or array. -Thermodynamic output :h5,link(thermo) +Thermodynamic output :h4,link(thermo) The frequency and format of thermodynamic output is set by the "thermo"_thermo.html, "thermo_style"_thermo_style.html, and @@ -1377,7 +1377,7 @@ intensive values; you can include a division by "natoms" in the formula if desired, to make an extensive calculation produce an intensive result. -Dump file output :h5,link(dump) +Dump file output :h4,link(dump) Dump file output is specified by the "dump"_dump.html and "dump_modify"_dump_modify.html commands. There are several @@ -1401,7 +1401,7 @@ provides the values to be output. In each case, the compute or fix must generate local values for input to the "dump local"_dump.html command. -Fixes that write output files :h5,link(fixoutput) +Fixes that write output files :h4,link(fixoutput) Several fixes take various quantities as input and can write output files: "fix ave/time"_fix_ave_time.html, "fix @@ -1455,7 +1455,7 @@ values for a specific atom. Thus the "fix print"_fix_print.html command is a means to output a wide variety of quantities separate from normal thermodynamic or dump file output. -Computes that process output quantities :h5,link(computeoutput) +Computes that process output quantities :h4,link(computeoutput) The "compute reduce"_compute_reduce.html and "compute reduce/region"_compute_reduce.html commands take one or more per-atom @@ -1481,7 +1481,7 @@ info, etc) and stores the values in a local vector or array. These are produced as output values which can be used as input to other output commands. -Fixes that process output quantities :h5,link(fixprocoutput) +Fixes that process output quantities :h4,link(fixprocoutput) The "fix vector"_fix_vector.html command can create global vectors as output from global scalars as input, accumulating them one element at @@ -1503,7 +1503,7 @@ including per-atom quantities calculated by a "compute"_compute.html, by a "fix"_fix.html, or by an atom-style "variable"_variable.html. The output of this fix can be used as input to other output commands. -Computes that generate values to output :h5,link(compute) +Computes that generate values to output :h4,link(compute) Every "compute"_compute.html in LAMMPS produces either global or per-atom or local values. The values can be scalars or vectors or @@ -1513,7 +1513,7 @@ describes what it produces. Computes that produce per-atom or local values have the word "atom" or "local" in their style name. Computes without the word "atom" or "local" produce global values. -Fixes that generate values to output :h5,link(fix) +Fixes that generate values to output :h4,link(fix) Some "fixes"_fix.html in LAMMPS produces either global or per-atom or local values which can be accessed by other commands. The values can @@ -1522,7 +1522,7 @@ using the other commands described in this section. The doc page for each fix command tells whether it produces any output quantities and describes them. -Variables that generate values to output :h5,link(variable) +Variables that generate values to output :h4,link(variable) "Variables"_variable.html defined in an input script can store one or more strings. But equal-style, vector-style, and atom-style or @@ -1534,7 +1534,7 @@ computes, fixes, and other variables. The values generated by variables can be used as input to and thus output by the other commands described in this section. -Summary table of output options and data flow between commands :h5,link(table) +Summary table of output options and data flow between commands :h4,link(table) This table summarizes the various commands that can be used for generating output from LAMMPS. Each command produces output data of @@ -1856,9 +1856,21 @@ internal LAMMPS operations. Note that LAMMPS classes are defined within a LAMMPS namespace (LAMMPS_NS) if you use them from another C++ application. -Library.cpp contains these functions for creating and destroying an -instance of LAMMPS and sending it commands to execute. See the -documentation in the src/library.cpp file for details: +The examples/COUPLE and python/examples directories have example C++ +and C and Python codes which show how a driver code can link to LAMMPS +as a library, run LAMMPS on a subset of processors, grab data from +LAMMPS, change it, and put it back into LAMMPS. + +The file src/library.cpp contains the following functions for creating +and destroying an instance of LAMMPS and sending it commands to +execute. See the documentation in the src/library.cpp file for +details. + +NOTE: You can write code for additional functions as needed to define +how your code talks to LAMMPS and add them to src/library.cpp and +src/library.h, as well as to the "Python +interface"_Section_python.html. The added functions can access or +change any internal LAMMPS data you wish. void lammps_open(int, char **, MPI_Comm, void **) void lammps_open_no_mpi(int, char **, void **) @@ -1932,11 +1944,12 @@ the library allocated previously via other function calls. See comments in src/library.cpp file for which other functions need this clean-up. -Library.cpp also contains these functions for extracting information -from LAMMPS and setting value within LAMMPS. Again, see the -documentation in the src/library.cpp file for details, including +The file src/library.cpp also contains these functions for extracting +information from LAMMPS and setting value within LAMMPS. Again, see +the documentation in the src/library.cpp file for details, including which quantities can be queried by name: +int lammps_extract_setting(void *, char *) void *lammps_extract_global(void *, char *) void lammps_extract_box(void *, double *, double *, double *, double *, double *, int *, int *) @@ -1945,55 +1958,77 @@ void *lammps_extract_compute(void *, char *, int, int) void *lammps_extract_fix(void *, char *, int, int, int, int) void *lammps_extract_variable(void *, char *, char *) :pre -void lammps_reset_box(void *, double *, double *, double, double, double) -int lammps_set_variable(void *, char *, char *) :pre +The extract_setting() function returns info on the size +of data types (e.g. 32-bit or 64-bit atom IDs) used +by the LAMMPS executable (a compile-time choice). + +The other extract functions return a pointer to various global or +per-atom quantities stored in LAMMPS or to values calculated by a +compute, fix, or variable. The pointer returned by the +extract_global() function can be used as a permanent reference to a +value which may change. For the extract_atom() method, see the +extract() method in the src/atom.cpp file for a list of valid per-atom +properties. New names could easily be added if the property you want +is not listed. For the other extract functions, the underlying +storage may be reallocated as LAMMPS runs, so you need to re-call the +function to assure a current pointer or returned value(s). double lammps_get_thermo(void *, char *) -int lammps_get_natoms(void *) -void lammps_gather_atoms(void *, double *) -void lammps_scatter_atoms(void *, double *) :pre -void lammps_create_atoms(void *, int, tagint *, int *, double *, double *, - imageint *, int) :pre +int lammps_get_natoms(void *) :pre -The extract functions return a pointer to various global or per-atom -quantities stored in LAMMPS or to values calculated by a compute, fix, -or variable. The pointer returned by the extract_global() function -can be used as a permanent reference to a value which may change. For -the extract_atom() method, see the extract() method in the -src/atom.cpp file for a list of valid per-atom properties. New names -could easily be added if the property you want is not listed. For the -other extract functions, the underlying storage may be reallocated as -LAMMPS runs, so you need to re-call the function to assure a current -pointer or returned value(s). - -The lammps_reset_box() function resets the size and shape of the -simulation box, e.g. as part of restoring a previously extracted and -saved state of a simulation. - -The lammps_set_variable() function can set an existing string-style -variable to a new string value, so that subsequent LAMMPS commands can -access the variable. +int lammps_set_variable(void *, char *, char *) +void lammps_reset_box(void *, double *, double *, double, double, double) :pre The lammps_get_thermo() function returns the current value of a thermo keyword as a double precision value. The lammps_get_natoms() function returns the total number of atoms in -the system and can be used by the caller to allocate space for the -lammps_gather_atoms() and lammps_scatter_atoms() functions. The -gather function collects peratom info of the requested type (atom -coords, types, forces, etc) from all processors, orders them by atom -ID, and returns a full list to each calling processor. The scatter -function does the inverse. It distributes the same peratom values, -passed by the caller, to each atom owned by individual processors. -Both methods are thus a means to extract or assign (overwrite) any -peratom quantities within LAMMPS. See the extract() method in the -src/atom.cpp file for a list of valid per-atom properties. New names -could easily be added if the property you want is not listed. -A special treatment is applied for accessing image flags via the -"image" property. Image flags are stored in a packed format with all -three image flags stored in a single integer. When signaling to access -the image flags as 3 individual values per atom instead of 1, the data -is transparently packed or unpacked by the library interface. +the system and can be used by the caller to allocate memory for the +lammps_gather_atoms() and lammps_scatter_atoms() functions. + +The lammps_set_variable() function can set an existing string-style +variable to a new string value, so that subsequent LAMMPS commands can +access the variable. + +The lammps_reset_box() function resets the size and shape of the +simulation box, e.g. as part of restoring a previously extracted and +saved state of a simulation. + +void lammps_gather_atoms(void *, char *, int, int, void *) +void lammps_gather_atoms_concat(void *, char *, int, int, void *) +void lammps_gather_atoms_subset(void *, char *, int, int, int, int *, void *) +void lammps_scatter_atoms(void *, char *, int, int, void *) +void lammps_scatter_atoms_subset(void *, char *, int, int, int, int *, void *) :pre + +void lammps_create_atoms(void *, int, tagint *, int *, double *, double *, + imageint *, int) :pre + +The gather functions collect peratom info of the requested type (atom +coords, atom types, forces, etc) from all processors, and returns the +same vector of values to each callling processor. The scatter +functions do the inverse. They distribute a vector of peratom values, +passed by all calling processors, to invididual atoms, which may be +owned by different processos. + +The lammps_gather_atoms() function does this for all N atoms in the +system, ordered by atom ID, from 1 to N. The +lammps_gather_atoms_concat() function does it for all N atoms, but +simply concatenates the subset of atoms owned by each processor. The +resulting vector is not ordered by atom ID. Atom IDs can be requetsed +by the same function if the caller needs to know the ordering. The +lammps_gather_subset() function allows the caller to request values +for only a subset of atoms (identified by ID). +For all 3 gather function, per-atom image flags can be retrieved in 2 ways. +If the count is specified as 1, they are returned +in a packed format with all three image flags stored in a single integer. +If the count is specified as 3, the values are unpacked into xyz flags +by the library before returning them. + +The lammps_scatter_atoms() function takes a list of values for all N +atoms in the system, ordered by atom ID, from 1 to N, and assigns +those values to each atom in the system. The +lammps_scatter_atoms_subset() function takes a subset of IDs as an +argument and only scatters those values to the owning atoms. The lammps_create_atoms() function takes a list of N atoms as input with atom types and coords (required), an optionally atom IDs and @@ -2005,17 +2040,6 @@ of a simulation. Additional properties for the new atoms can then be assigned via the lammps_scatter_atoms() or lammps_extract_atom() functions. -The examples/COUPLE and python directories have example C++ and C and -Python codes which show how a driver code can link to LAMMPS as a -library, run LAMMPS on a subset of processors, grab data from LAMMPS, -change it, and put it back into LAMMPS. - -NOTE: You can write code for additional functions as needed to define -how your code talks to LAMMPS and add them to src/library.cpp and -src/library.h, as well as to the "Python -interface"_Section_python.html. The added functions can access or -change any LAMMPS data you wish. - :line 6.20 Calculating thermal conductivity :link(howto_20),h4 @@ -2264,7 +2288,7 @@ Here, each of the 3 kinds of chunk-related commands is briefly overviewed. Then some examples are given of how to compute different properties with chunk commands. -Compute chunk/atom command: :h5 +Compute chunk/atom command: :h4 This compute can assign atoms to chunks of various styles. Only atoms in the specified group and optional specified region are assigned to a @@ -2303,7 +2327,7 @@ do this. You can also define a "per-atom variable"_variable.html in the input script that uses a formula to generate a chunk ID for each atom. -Fix ave/chunk command: :h5 +Fix ave/chunk command: :h4 This fix takes the ID of a "compute chunk/atom"_compute_chunk_atom.html command as input. For each chunk, @@ -2320,7 +2344,7 @@ values to be time-averaged in various ways, and output to a file. The fix produces a global array as output with one row of values per chunk. -Compute */chunk commands: :h5 +Compute */chunk commands: :h4 Currently the following computes operate on chunks of atoms to produce per-chunk values. @@ -2365,7 +2389,7 @@ variables"_variable.html, like sum() and max(). E.g. to find the largest cluster or fastest diffusing molecule. :l :ule -Example calculations with chunks :h5 +Example calculations with chunks :h4 Here are examples using chunk commands to calculate various properties: diff --git a/doc/src/Section_intro.txt b/doc/src/Section_intro.txt index bfb6ef3901..67293b2ee3 100644 --- a/doc/src/Section_intro.txt +++ b/doc/src/Section_intro.txt @@ -6,7 +6,7 @@ :line -1. Introduction :h3 +1. Introduction :h2 This section provides an overview of what LAMMPS can and can't do, describes what it means for LAMMPS to be an open-source code, and @@ -97,7 +97,7 @@ favorite interatomic potential, boundary condition, or atom type, see "Section 10"_Section_modify.html, which describes how you can add it to LAMMPS. -General features :h5 +General features :h4 runs on a single processor or in parallel distributed-memory message-passing parallelism (MPI) @@ -114,7 +114,7 @@ General features :h5 build as library, invoke LAMMPS thru library interface or provided Python wrapper couple with other codes: LAMMPS calls other code, other code calls LAMMPS, umbrella code calls both :ul -Particle and model types :h5 +Particle and model types :h4 ("atom style"_atom_style.html command) atoms @@ -130,7 +130,7 @@ Particle and model types :h5 rigid collections of particles hybrid combinations of these :ul -Force fields :h5 +Force fields :h4 ("pair style"_pair_style.html, "bond style"_bond_style.html, "angle style"_angle_style.html, "dihedral style"_dihedral_style.html, "improper style"_improper_style.html, "kspace style"_kspace_style.html @@ -169,7 +169,7 @@ commands) potentials can be used in one simulation overlaid potentials: superposition of multiple pair potentials :ul -Atom creation :h5 +Atom creation :h4 ("read_data"_read_data.html, "lattice"_lattice.html, "create_atoms"_create_atoms.html, "delete_atoms"_delete_atoms.html, "displace_atoms"_displace_atoms.html, "replicate"_replicate.html commands) @@ -180,7 +180,7 @@ Atom creation :h5 replicate existing atoms multiple times displace atoms :ul -Ensembles, constraints, and boundary conditions :h5 +Ensembles, constraints, and boundary conditions :h4 ("fix"_fix.html command) 2d or 3d systems @@ -198,7 +198,7 @@ Ensembles, constraints, and boundary conditions :h5 non-equilibrium molecular dynamics (NEMD) variety of additional boundary conditions and constraints :ul -Integrators :h5 +Integrators :h4 ("run"_run.html, "run_style"_run_style.html, "minimize"_minimize.html commands) velocity-Verlet integrator @@ -208,11 +208,11 @@ Integrators :h5 rRESPA hierarchical timestepping rerun command for post-processing of dump files :ul -Diagnostics :h5 +Diagnostics :h4 see the various flavors of the "fix"_fix.html and "compute"_compute.html commands :ul -Output :h5 +Output :h4 ("dump"_dump.html, "restart"_restart.html commands) log file of thermodynamic info @@ -225,14 +225,14 @@ Output :h5 time averaging of system-wide quantities atom snapshots in native, XYZ, XTC, DCD, CFG formats :ul -Multi-replica models :h5 +Multi-replica models :h4 "nudged elastic band"_neb.html "parallel replica dynamics"_prd.html "temperature accelerated dynamics"_tad.html "parallel tempering"_temper.html -Pre- and post-processing :h5 +Pre- and post-processing :h4 Various pre- and post-processing serial tools are packaged with LAMMPS; see these "doc pages"_Section_tools.html. :ulb,l @@ -247,7 +247,7 @@ Pizza.py WWW site"_pizza. :l :link(pizza,http://www.sandia.gov/~sjplimp/pizza.html) :link(python,http://www.python.org) -Specialized features :h5 +Specialized features :h4 LAMMPS can be built with optional packages which implement a variety of additional capabilities. An overview of all the packages is "given @@ -468,7 +468,7 @@ encouraged. :l :line -1.5 Acknowledgments and citations :h4,link(intro_5) +1.5 Acknowledgments and citations :h3,link(intro_5) LAMMPS development has been funded by the "US Department of Energy"_doe (DOE), through its CRADA, LDRD, ASCI, and Genomes-to-Life @@ -507,11 +507,15 @@ we'll be pleased to add them to the "Movies"_http://lammps.sandia.gov/movies.html pages of the LAMMPS WWW site. -The core group of LAMMPS developers is at Sandia National Labs: +The primary LAMMPS developers are at Sandia National Labs and Temple University: Steve Plimpton, sjplimp at sandia.gov Aidan Thompson, athomps at sandia.gov -Paul Crozier, pscrozi at sandia.gov :ul +Stan Moore, stamoor at sandia.gov +Axel Kohlmeyer, akohlmey at gmail.com :ul + +Past primary developers include Paul Crozier and Mark Stevens, +both at Sandia, and Ray Shan, now at Materials Design. The following folks are responsible for significant contributions to the code, or other aspects of the LAMMPS development effort. Many of @@ -519,19 +523,20 @@ the packages they have written are somewhat unique to LAMMPS and the code would not be as general-purpose as it is without their expertise and efforts. -Axel Kohlmeyer (Temple U), akohlmey at gmail.com, SVN and Git repositories, indefatigable mail list responder, USER-CGSDK and USER-OMP packages +Axel Kohlmeyer (Temple U), akohlmey at gmail.com, SVN and Git repositories, indefatigable mail list responder, USER-CGSDK, USER-OMP, USER-COLVARS, USER-MOLFILE, USER-QMMM, USER-TALLY, and COMPRESS packages Roy Pollock (LLNL), Ewald and PPPM solvers -Mike Brown (ORNL), brownw at ornl.gov, GPU package -Greg Wagner (Sandia), gjwagne at sandia.gov, MEAM package for MEAM potential +Mike Brown (ORNL), brownw at ornl.gov, GPU and USER-INTEL package +Greg Wagner (Sandia), gjwagne at sandia.gov, MEAM package for MEAM potential (superseded by USER-MEAMC) Mike Parks (Sandia), mlparks at sandia.gov, PERI package for Peridynamics Rudra Mukherjee (JPL), Rudranarayan.M.Mukherjee at jpl.nasa.gov, POEMS package for articulated rigid body motion Reese Jones (Sandia) and collaborators, rjones at sandia.gov, USER-ATC package for atom/continuum coupling Ilya Valuev (JIHT), valuev at physik.hu-berlin.de, USER-AWPMD package for wave-packet MD -Christian Trott (U Tech Ilmenau), christian.trott at tu-ilmenau.de, USER-CUDA package +Christian Trott (U Tech Ilmenau), christian.trott at tu-ilmenau.de, USER-CUDA (obsoleted by KOKKOS) and KOKKOS packages Andres Jaramillo-Botero (Caltech), ajaramil at wag.caltech.edu, USER-EFF package for electron force field -Christoph Kloss (JKU), Christoph.Kloss at jku.at, USER-LIGGGHTS package for granular models and granular/fluid coupling +Christoph Kloss (JKU), Christoph.Kloss at jku.at, LIGGGHTS fork for granular models and granular/fluid coupling Metin Aktulga (LBL), hmaktulga at lbl.gov, USER-REAXC package for C version of ReaxFF -Georg Gunzenmuller (EMI), georg.ganzenmueller at emi.fhg.de, USER-SPH package :ul +Georg Gunzenmuller (EMI), georg.ganzenmueller at emi.fhg.de, USER-SMD and USER-SPH packages +Colin Denniston (U Western Ontario), cdennist at uwo.ca, USER-LB package :ul As discussed in "Section 13"_Section_history.html, LAMMPS originated as a cooperative project between DOE labs and industrial diff --git a/doc/src/Section_modify.txt b/doc/src/Section_modify.txt index 7d1fe03d01..f1d55758c8 100644 --- a/doc/src/Section_modify.txt +++ b/doc/src/Section_modify.txt @@ -8,7 +8,7 @@ Section"_Section_python.html :c :line -10. Modifying & extending LAMMPS :h3 +10. Modifying & extending LAMMPS :h2 This section describes how to customize LAMMPS by modifying and extending its source code. diff --git a/doc/src/Section_packages.txt b/doc/src/Section_packages.txt index 912d371cd9..ade75c588f 100644 --- a/doc/src/Section_packages.txt +++ b/doc/src/Section_packages.txt @@ -8,7 +8,7 @@ Section"_Section_accelerate.html :c :line -4. Packages :h3 +4. Packages :h2 This section gives an overview of the optional packages that extend LAMMPS functionality with instructions on how to build LAMMPS with @@ -138,6 +138,7 @@ Package, Description, Doc page, Example, Library "USER-MESO"_#USER-MESO, mesoscale DPD models, "pair_style edpd"_pair_meso.html, USER/meso, - "USER-MGPT"_#USER-MGPT, fast MGPT multi-ion potentials, "pair_style mgpt"_pair_mgpt.html, USER/mgpt, - "USER-MISC"_#USER-MISC, single-file contributions, USER-MISC/README, USER/misc, - +"USER-MOFFF"_#USER-MOFFF, styles for "MOF-FF"_MOFplus force field, "pair_style buck6d/coul/gauss"_pair_buck6d_coul_gauss.html, USER/mofff, - "USER-MOLFILE"_#USER-MOLFILE, "VMD"_vmd_home molfile plug-ins,"dump molfile"_dump_molfile.html, -, ext "USER-NETCDF"_#USER-NETCDF, dump output via NetCDF,"dump netcdf"_dump_netcdf.html, -, ext "USER-OMP"_#USER-OMP, OpenMP-enabled styles,"Section 5.3.4"_accelerate_omp.html, "Benchmarks"_http://lammps.sandia.gov/bench.html, - @@ -243,7 +244,7 @@ COLLOID package :link(COLLOID),h4 [Contents:] -Coarse-grained finite-size colloidal particles. Pair stayle and fix +Coarse-grained finite-size colloidal particles. Pair styles and fix wall styles for colloidal interactions. Includes the Fast Lubrication Dynamics (FLD) method for hydrodynamic interactions, which is a simplified approximation to Stokesian dynamics. @@ -732,9 +733,9 @@ make lib-latte args="-b -m gfortran" # download and build in lib/latte and :pre Note that 3 symbolic (soft) links, "includelink" and "liblink" and -"filelink", are created in lib/latte to point into the LATTE home dir. +"filelink.o", are created in lib/latte to point into the LATTE home dir. When LAMMPS builds in src it will use these links. You should -also check that the Makefile.lammps file you create is apporpriate +also check that the Makefile.lammps file you create is appropriate for the compiler you use on your system to build LATTE. You can then install/un-install the package and build LAMMPS in the @@ -984,7 +985,7 @@ MSCG package :link(mscg),h4 [Contents:] A "fix mscg"_fix_mscg.html command which can parameterize a -Mulit-Scale Coarse-Graining (MSCG) model using the open-source "MS-CG +Multi-Scale Coarse-Graining (MSCG) model using the open-source "MS-CG library"_mscg_home. :link(mscg_home,https://github.com/uchicago-voth/MSCG-release) @@ -1781,7 +1782,7 @@ coarse-grained DPD-based models for energetic, reactive molecular crystalline materials. It includes many pair styles specific to these systems, including for reactive DPD, where each particle has internal state for multiple species and a coupled set of chemical reaction ODEs -are integrated each timestep. Highly accurate time intergrators for +are integrated each timestep. Highly accurate time integrators for isothermal, isoenergetic, isobaric and isenthalpic conditions are included. These enable long timesteps via the Shardlow splitting algorithm. @@ -2231,7 +2232,7 @@ Several extensions of the the dissipative particle dynamics (DPD) method. Specifically, energy-conserving DPD (eDPD) that can model non-isothermal processes, many-body DPD (mDPD) for simulating vapor-liquid coexistence, and transport DPD (tDPD) for modeling -advection-diffuion-reaction systems. The equations of motion of these +advection-diffusion-reaction systems. The equations of motion of these DPD extensions are integrated through a modified velocity-Verlet (MVV) algorithm. @@ -2259,6 +2260,44 @@ http://lammps.sandia.gov/movies.html#mesodpd :ul :line +USER-MOFFF package :link(USER-MOFFF),h4 + +[Contents:] + +Pair, angle and improper styles needed to employ the MOF-FF +force field by Schmid and coworkers with LAMMPS. +MOF-FF is a first principles derived force field with the primary aim +to simulate MOFs and related porous framework materials, using spherical +Gaussian charges. It is described in S. Bureekaew et al., Phys. Stat. Sol. B +2013, 250, 1128-1141. +For the usage of MOF-FF see the example in the example directory as +well as the "MOF+"_MOFplus website. + +:link(MOFplus,https://www.mofplus.org/content/show/MOF-FF) + +[Author:] Hendrik Heenen (Technical U of Munich), +Rochus Schmid (Ruhr-University Bochum). + +[Install or un-install:] + +make yes-user-mofff +make machine :pre + +make no-user-mofff +make machine :pre + +[Supporting info:] + +src/USER-MOFFF: filenames -> commands +src/USER-MOFFF/README +"pair_style buck6d/coul/gauss"_pair_buck6d_coul_gauss.html +"angle_style class2"_angle_class2.html +"angle_style cosine/buck6d"_angle_cosine_buck6d.html +"improper_style inversion/harmonic"_improper_inversion_harmonic.html +examples/USER/mofff :ul + +:line + USER-MOLFILE package :link(USER-MOLFILE),h4 [Contents:] @@ -2495,7 +2534,7 @@ make machine :pre NOTE: The LAMMPS executable these steps produce is not yet functional for a QM/MM simulation. You must also build Quantum ESPRESSO and -create a new executable which links LAMMPS and Quanutm ESPRESSO +create a new executable which links LAMMPS and Quantum ESPRESSO together. These are steps 3 and 4 described in the lib/qmmm/README file. @@ -2554,7 +2593,7 @@ developed by the Cambridge University group. :link(quip,https://github.com/libAtoms/QUIP) -To use this package you must have the QUIP libAatoms library available +To use this package you must have the QUIP libAtoms library available on your system. [Author:] Albert Bartok (Cambridge University) @@ -2809,7 +2848,7 @@ USER-VTK package :link(USER-VTK),h4 A "dump vtk"_dump_vtk.html command which outputs snapshot info in the "VTK format"_vtk, enabling visualization by "Paraview"_paraview or -other visuzlization packages. +other visualization packages. :link(vtk,http://www.vtk.org) :link(paraview,http://www.paraview.org) diff --git a/doc/src/Section_perf.txt b/doc/src/Section_perf.txt index 0cc79b0943..9998cb0d9a 100644 --- a/doc/src/Section_perf.txt +++ b/doc/src/Section_perf.txt @@ -6,7 +6,7 @@ :line -8. Performance & scalability :h3 +8. Performance & scalability :h2 Current LAMMPS performance is discussed on the Benchmarks page of the "LAMMPS WWW Site"_lws where CPU timings and parallel efficiencies are diff --git a/doc/src/Section_python.txt b/doc/src/Section_python.txt index f4b6bdad97..5427cd67f2 100644 --- a/doc/src/Section_python.txt +++ b/doc/src/Section_python.txt @@ -6,7 +6,7 @@ :line -11. Python interface to LAMMPS :h3 +11. Python interface to LAMMPS :h2 LAMMPS can work together with Python in three ways. First, Python can wrap LAMMPS through the "LAMMPS library @@ -123,7 +123,7 @@ code directly from an input script: "python"_python.html "variable python"_variable.html -"fix python"_fix_python.html +"fix python/invoke"_fix_python_invoke.html "pair_style python"_pair_python.html :ul The "python"_python.html command which can be used to define and @@ -165,7 +165,7 @@ doc page for its python-style variables for more info, including examples of Python code you can write for both pure Python operations and callbacks to LAMMPS. -The "fix python"_fix_python.html command can execute +The "fix python/invoke"_fix_python_invoke.html command can execute Python code at selected timesteps during a simulation run. The "pair_style python"_pair_python command allows you to define @@ -443,7 +443,7 @@ If an error occurs, carefully go thru the steps in "Section library and about insuring Python can find the necessary two files it needs. -[Test LAMMPS and Python in serial:] :h5 +[Test LAMMPS and Python in serial:] :h4 To run a LAMMPS test in serial, type these lines into Python interactively from the bench directory: @@ -462,7 +462,7 @@ typed something like: lmp_g++ -in in.lj :pre -[Test LAMMPS and Python in parallel:] :h5 +[Test LAMMPS and Python in parallel:] :h4 To run LAMMPS in parallel, assuming you have installed the "PyPar"_https://github.com/daleroberts/pypar package as discussed @@ -510,7 +510,7 @@ described in the PyPar documentation. The last line of your Python script should be pypar.finalize(), to insure MPI is shut down correctly. -[Running Python scripts:] :h5 +[Running Python scripts:] :h4 Note that any Python script (not just for LAMMPS) can be invoked in one of several ways: @@ -551,11 +551,14 @@ Python script, as follows: from lammps import lammps :pre These are the methods defined by the lammps module. If you look at -the files src/library.cpp and src/library.h you will see that they +the files src/library.cpp and src/library.h you will see they correspond one-to-one with calls you can make to the LAMMPS library from a C++ or C or Fortran program, and which are described in "Section 6.19"_Section_howto.html#howto_19 of the manual. +The python/examples directory has Python scripts which show how Python +can run LAMMPS, grab data, change it, and put it back into LAMMPS. + lmp = lammps() # create a LAMMPS object using the default liblammps.so library # 4 optional args are allowed: name, cmdargs, ptr, comm lmp = lammps(ptr=lmpptr) # use lmpptr as previously created LAMMPS object @@ -565,18 +568,22 @@ lmp = lammps(name="g++",cmdargs=list) # add LAMMPS command-line args, e.g. li lmp.close() # destroy a LAMMPS object :pre -version = lmp.version() # return the numerical version id, e.g. LAMMPS 2 Sep 2015 -> 20150902 +version = lmp.version() # return the numerical version id, e.g. LAMMPS 2 Sep 2015 -> 20150902 :pre lmp.file(file) # run an entire input script, file = "in.lj" -lmp.command(cmd) # invoke a single LAMMPS command, cmd = "run 100" :pre +lmp.command(cmd) # invoke a single LAMMPS command, cmd = "run 100" lmp.commands_list(cmdlist) # invoke commands in cmdlist = ["run 10", "run 20"] -lmp.commands_string(multicmd) # invoke commands in multicmd = "run 10\nrun 20" +lmp.commands_string(multicmd) # invoke commands in multicmd = "run 10\nrun 20" :pre + +size = lmp.extract_setting(name) # return data type info :pre xlo = lmp.extract_global(name,type) # extract a global quantity # name = "boxxlo", "nlocal", etc # type = 0 = int # 1 = double :pre +boxlo,boxhi,xy,yz,xz,periodicity,box_change = lmp.extract_box() # extract box info :pre + coords = lmp.extract_atom(name,type) # extract a per-atom quantity # name = "x", "type", etc # type = 0 = vector of ints @@ -601,16 +608,23 @@ var = lmp.extract_variable(name,group,flag) # extract value(s) from a variable # flag = 0 = equal-style variable # 1 = atom-style variable :pre -flag = lmp.set_variable(name,value) # set existing named string-style variable to value, flag = 0 if successful value = lmp.get_thermo(name) # return current value of a thermo keyword +natoms = lmp.get_natoms() # total # of atoms as int :pre + +flag = lmp.set_variable(name,value) # set existing named string-style variable to value, flag = 0 if successful +lmp.reset_box(boxlo,boxhi,xy,yz,xz) # reset the simulation box size :pre -natoms = lmp.get_natoms() # total # of atoms as int data = lmp.gather_atoms(name,type,count) # return per-atom property of all atoms gathered into data, ordered by atom ID # name = "x", "charge", "type", etc - # count = # of per-atom values, 1 or 3, etc +data = lmp.gather_atoms_concat(name,type,count) # ditto, but concatenated atom values from each proc (unordered) +data = lmp.gather_atoms_subset(name,type,count,ndata,ids) # ditto, but for subset of Ndata atoms with IDs :pre + lmp.scatter_atoms(name,type,count,data) # scatter per-atom property to all atoms from data, ordered by atom ID # name = "x", "charge", "type", etc # count = # of per-atom values, 1 or 3, etc :pre +lmp.scatter_atoms_subset(name,type,count,ndata,ids,data) # ditto, but for subset of Ndata atoms with IDs :pre + +lmp.create_atoms(n,ids,types,x,v,image,shrinkexceed) # create N atoms with IDs, types, x, v, and image flags :pre :line @@ -655,9 +669,10 @@ The file(), command(), commands_list(), commands_string() methods allow an input script, a single command, or multiple commands to be invoked. -The extract_global(), extract_atom(), extract_compute(), -extract_fix(), and extract_variable() methods return values or -pointers to data structures internal to LAMMPS. +The extract_setting(), extract_global(), extract_box(), +extract_atom(), extract_compute(), extract_fix(), and +extract_variable() methods return values or pointers to data +structures internal to LAMMPS. For extract_global() see the src/library.cpp file for the list of valid names. New names could easily be added. A double or integer is @@ -697,60 +712,46 @@ doubles is returned, one value per atom, which you can use via normal Python subscripting. The values will be zero for atoms not in the specified group. +The get_thermo() method returns returns the current value of a thermo +keyword as a float. + The get_natoms() method returns the total number of atoms in the simulation, as an int. -The gather_atoms() method allows any per-atom property (coordinates, -velocities, etc) to be extracted from LAMMPS. It returns a ctypes -vector of ints or doubles as specified by type, of length -count*natoms, for the named property for all atoms in the simulation. -The data is ordered by count and then by atom ID. See the extract() -method in the src/atom.cpp file for a list of valid names. Again, new -names could easily be added if the property you want is missing. The -vector can be used via normal Python subscripting. If atom IDs are -not consecutively ordered within LAMMPS, a None is returned as -indication of an error. A special treatment is applied for image flags -stored in the "image" property. All three image flags are stored in -a packed format in a single integer, so count would be 1 to retrieve -that integer, however also a count value of 3 can be used and then -the image flags will be unpacked into 3 individual integers, ordered -in a similar fashion as coordinates. +The set_variable() methosd sets an existing string-style variable to a +new string value, so that subsequent LAMMPS commands can access the +variable. -Note that the data structure gather_atoms("x") returns is different -from the data structure returned by extract_atom("x") in four ways. -(1) Gather_atoms() returns a vector which you index as x\[i\]; -extract_atom() returns an array which you index as x\[i\]\[j\]. (2) -Gather_atoms() orders the atoms by atom ID while extract_atom() does -not. (3) Gathert_atoms() returns a list of all atoms in the -simulation; extract_atoms() returns just the atoms local to each -processor. (4) Finally, the gather_atoms() data structure is a copy -of the atom coords stored internally in LAMMPS, whereas extract_atom() -returns an array that effectively points directly to the internal -data. This means you can change values inside LAMMPS from Python by -assigning a new values to the extract_atom() array. To do this with -the gather_atoms() vector, you need to change values in the vector, -then invoke the scatter_atoms() method. +The reset_box() emthods resets the size and shape of the simulation +box, e.g. as part of restoring a previously extracted and saved state +of a simulation. -The scatter_atoms() method allows any per-atom property (coordinates, -velocities, etc) to be inserted into LAMMPS, overwriting the current -property. It takes a vector of ints or doubles as specified by type, -of length count*natoms, for the named property for all atoms in the -simulation. The data should be ordered by count and then by atom ID. -See the extract() method in the src/atom.cpp file for a list of valid -names. Again, new names could easily be added if the property you -want is missing. It uses the vector of data to overwrite the -corresponding properties for each atom inside LAMMPS. This requires -LAMMPS to have its "map" option enabled; see the -"atom_modify"_atom_modify.html command for details. If it is not, or -if atom IDs are not consecutively ordered, no coordinates are reset. -Similar as for gather_atoms() a special treatment is applied for image -flags, which can be provided in packed (count = 1) or unpacked (count = 3) -format and in the latter case, they will be packed before applied to -atoms. +The gather methods collect peratom info of the requested type (atom +coords, atom types, forces, etc) from all processors, and returns the +same vector of values to each callling processor. The scatter +functions do the inverse. They distribute a vector of peratom values, +passed by all calling processors, to invididual atoms, which may be +owned by different processos. -The array of coordinates passed to scatter_atoms() must be a ctypes -vector of ints or doubles, allocated and initialized something like -this: +Note that the data returned by the gather methods, +e.g. gather_atoms("x"), is different from the data structure returned +by extract_atom("x") in four ways. (1) Gather_atoms() returns a +vector which you index as x\[i\]; extract_atom() returns an array +which you index as x\[i\]\[j\]. (2) Gather_atoms() orders the atoms +by atom ID while extract_atom() does not. (3) Gather_atoms() returns +a list of all atoms in the simulation; extract_atoms() returns just +the atoms local to each processor. (4) Finally, the gather_atoms() +data structure is a copy of the atom coords stored internally in +LAMMPS, whereas extract_atom() returns an array that effectively +points directly to the internal data. This means you can change +values inside LAMMPS from Python by assigning a new values to the +extract_atom() array. To do this with the gather_atoms() vector, you +need to change values in the vector, then invoke the scatter_atoms() +method. + +For the scatter methods, the array of coordinates passed to must be a +ctypes vector of ints or doubles, allocated and initialized something +like this: from ctypes import * natoms = lmp.get_natoms() @@ -765,7 +766,7 @@ x\[n3-1\] = z coord of atom with ID natoms lmp.scatter_atoms("x",1,3,x) :pre Alternatively, you can just change values in the vector returned by -gather_atoms("x",1,3), since it is a ctypes vector of doubles. +the gather methods, since they are also ctypes vectors. :line diff --git a/doc/src/Section_start.txt b/doc/src/Section_start.txt index 3711342f76..7d456171dc 100644 --- a/doc/src/Section_start.txt +++ b/doc/src/Section_start.txt @@ -6,7 +6,7 @@ :line -2. Getting Started :h3 +2. Getting Started :h2 This section describes how to build and run LAMMPS, for both new and experienced users. @@ -22,7 +22,7 @@ experienced users. :line -2.1 What's in the LAMMPS distribution :h4,link(start_1) +2.1 What's in the LAMMPS distribution :h3,link(start_1) When you download a LAMMPS tarball you will need to unzip and untar the downloaded file with the following commands, after placing the @@ -64,7 +64,7 @@ launch a LAMMPS Windows executable on a Windows box. :line -2.2 Making LAMMPS :h4,link(start_2) +2.2 Making LAMMPS :h3,link(start_2) This section has the following sub-sections: @@ -77,9 +77,9 @@ This section has the following sub-sections: :line -Read this first :h5,link(start_2_1) +Read this first :h4,link(start_2_1) -If you want to avoid building LAMMPS yourself, read the preceeding +If you want to avoid building LAMMPS yourself, read the preceding section about options available for downloading and installing executables. Details are discussed on the "download"_download page. @@ -148,9 +148,9 @@ include it in the LAMMPS distribution. :line -Steps to build a LAMMPS executable :h5,link(start_2_2) +Steps to build a LAMMPS executable :h4,link(start_2_2) -Step 0 :h6 +Step 0 :h5 The src directory contains the C++ source and header files for LAMMPS. It also contains a top-level Makefile and a MAKE sub-directory with @@ -198,7 +198,7 @@ Note that by default only a few of LAMMPS optional packages are installed. To build LAMMPS with optional packages, see "this section"_#start_3 below. -Step 1 :h6 +Step 1 :h5 If Step 0 did not work, you will need to create a low-level Makefile for your machine, like Makefile.foo. You should make a copy of an @@ -209,13 +209,13 @@ the first line, the "compiler/linker settings" section, and the file in src/MAKE/MINE and it will not be altered by any future LAMMPS updates. -Step 2 :h6 +Step 2 :h5 Change the first line of Makefile.foo to list the word "foo" after the "#", and whatever other options it will set. This is the line you will see if you just type "make". -Step 3 :h6 +Step 3 :h5 The "compiler/linker settings" section lists compiler and linker settings for your C++ compiler, including optimization flags. You can @@ -244,7 +244,7 @@ first time on a new platform, a long list of *.d files will be printed out rapidly. This is not an error; it is the Makefile doing its normal creation of dependencies. -Step 4 :h6 +Step 4 :h5 The "system-specific settings" section has several parts. Note that if you change any -D setting in this section, you should do a full @@ -252,14 +252,13 @@ re-compile, after typing "make clean" (which will describe different clean options). The LMP_INC variable is used to include options that turn on ifdefs -within the LAMMPS code. The options that are currently recogized are: +within the LAMMPS code. The options that are currently recognized are: -DLAMMPS_GZIP -DLAMMPS_JPEG -DLAMMPS_PNG -DLAMMPS_FFMPEG -DLAMMPS_MEMALIGN --DLAMMPS_XDR -DLAMMPS_SMALLBIG -DLAMMPS_BIGBIG -DLAMMPS_SMALLSMALL @@ -308,11 +307,6 @@ has to be aligned on larger than default byte boundaries (e.g. 16 bytes instead of 8 bytes on x86 type platforms) for optimal performance. -If you use -DLAMMPS_XDR, the build will include XDR compatibility -files for doing particle dumps in XTC format. This is only necessary -if your platform does have its own XDR files available. See the -Restrictions section of the "dump"_dump.html command for details. - Use at most one of the -DLAMMPS_SMALLBIG, -DLAMMPS_BIGBIG, -DLAMMPS_SMALLSMALL settings. The default is -DLAMMPS_SMALLBIG. These settings refer to use of 4-byte (small) vs 8-byte (big) integers @@ -351,7 +345,7 @@ platforms. The -DPACK_ARRAY setting is the default. See the "kspace_style"_kspace_style.html command for info about PPPM. See Step 6 below for info about building LAMMPS with an FFT library. -Step 5 :h6 +Step 5 :h5 The 3 MPI variables are used to specify an MPI library to build LAMMPS with. Note that you do not need to set these if you use the MPI @@ -363,7 +357,7 @@ installed on your platform. If MPI is installed on your system in the usual place (under /usr/local), you also may not need to specify these 3 variables, assuming /usr/local is in your path. On some large parallel machines which use "modules" for their compile/link -environements, you may simply need to include the correct module in +environments, you may simply need to include the correct module in your build environment, before building LAMMPS. Or the parallel machine may have a vendor-provided MPI which the compiler has no trouble finding. @@ -407,7 +401,7 @@ Note that the ANSI-standard function clock() rolls over after an hour or so, and is therefore insufficient for timing long LAMMPS simulations. -Step 6 :h6 +Step 6 :h5 The 3 FFT variables allow you to specify an FFT library which LAMMPS uses (for performing 1d FFTs) when running the particle-particle @@ -431,7 +425,7 @@ use the KISS library described above. You may also need to set the FFT_INC, FFT_PATH, and FFT_LIB variables, so the compiler and linker can find the needed FFT header and library files. Note that on some large parallel machines which use "modules" -for their compile/link environements, you may simply need to include +for their compile/link environments, you may simply need to include the correct module in your build environment. Or the parallel machine may have a vendor-provided FFT library which the compiler has no trouble finding. See the src/MAKE/OPTIONS/Makefile.fftw file for an @@ -470,7 +464,7 @@ precision. The FFT_INC variable also allows for a -DFFT_SINGLE setting that will use single-precision FFTs with PPPM, which can speed-up long-range -calulations, particularly in parallel or on GPUs. Fourier transform +calculations, particularly in parallel or on GPUs. Fourier transform and related PPPM operations are somewhat insensitive to floating point truncation errors and thus do not always need to be performed in double precision. Using the -DFFT_SINGLE setting trades off a little @@ -483,12 +477,12 @@ with support for single-precision, as explained above. For FFTW3 you also need to include -lfftw3f with the FFT_LIB setting, in addition to -lfftw3. For FFTW2, you also need to specify -DFFT_SIZE with the FFT_INC setting and -lsfftw with the FFT_LIB setting (in place of --lfftw). Similarly, if FFTW2 has been preinstalled with an explicit +-lfftw). Similarly, if FFTW2 has been pre-installed with an explicit double-precision library (libdfftw.a and not the default libfftw.a), then you can specify -DFFT_SIZE (and not -DFFT_SINGLE), and specify -ldfftw to use double-precision FFTs. -Step 7 :h6 +Step 7 :h5 The 3 JPG variables allow you to specify a JPEG and/or PNG library which LAMMPS uses when writing out JPEG or PNG files via the "dump @@ -511,13 +505,13 @@ find it. As before, if these header and library files are in the usual place on your machine, you may not need to set these variables. -Step 8 :h6 +Step 8 :h5 Note that by default only a few of LAMMPS optional packages are installed. To build LAMMPS with optional packages, see "this section"_#start_3 below, before proceeding to Step 9. -Step 9 :h6 +Step 9 :h5 That's it. Once you have a correct Makefile.foo, and you have pre-built any other needed libraries (e.g. MPI, FFT, etc) all you need @@ -536,7 +530,7 @@ You should get the executable lmp_foo when the build is complete. :line -Errors that can occur when making LAMMPS :h5 :link(start_2_3) +Errors that can occur when making LAMMPS :h4 :link(start_2_3) If an error occurs when building LAMMPS, the compiler or linker will state very explicitly what the problem is. The error message should @@ -573,21 +567,21 @@ above in Step 4. :line -Additional build tips :h5,link(start_2_4) +Additional build tips :h4,link(start_2_4) -Building LAMMPS for multiple platforms. :h6 +Building LAMMPS for multiple platforms. :h5 You can make LAMMPS for multiple platforms from the same src directory. Each target creates its own object sub-directory called Obj_target where it stores the system-specific *.o files. -Cleaning up. :h6 +Cleaning up. :h5 Typing "make clean-all" or "make clean-machine" will delete *.o object files created when LAMMPS is built, for either all builds or for a particular machine. -Changing the LAMMPS size limits via -DLAMMPS_SMALLBIG or -DLAMMPS_BIGBIG or -DLAMMPS_SMALLSMALL :h6 +Changing the LAMMPS size limits via -DLAMMPS_SMALLBIG or -DLAMMPS_BIGBIG or -DLAMMPS_SMALLSMALL :h5 As explained above, any of these 3 settings can be specified on the LMP_INC line in your low-level src/MAKE/Makefile.foo. @@ -637,14 +631,14 @@ neighbor lists and would run very slowly in terms of CPU secs/timestep. :line -Building for a Mac :h5,link(start_2_5) +Building for a Mac :h4,link(start_2_5) OS X is a derivative of BSD Unix, so it should just work. See the src/MAKE/MACHINES/Makefile.mac and Makefile.mac_mpi files. :line -Building for Windows :h5,link(start_2_6) +Building for Windows :h4,link(start_2_6) If you want to build a Windows version of LAMMPS, you can build it yourself, but it may require some effort. LAMMPS expects a Unix-like @@ -684,7 +678,7 @@ examples, but no source code. :line -2.3 Making LAMMPS with optional packages :h4,link(start_3) +2.3 Making LAMMPS with optional packages :h3,link(start_3) This section has the following sub-sections: @@ -694,7 +688,7 @@ This section has the following sub-sections: :line -Package basics: :h5,link(start_3_1) +Package basics: :h4,link(start_3_1) The source code for LAMMPS is structured as a set of core files which are always included, plus optional packages. Packages are groups of @@ -714,7 +708,7 @@ list various make commands that can be used to manage packages. If you use a command in a LAMMPS input script that is part of a package, you must have built LAMMPS with that package, else you will get an error that the style is invalid or the command is unknown. -Every command's doc page specfies if it is part of a package. You can +Every command's doc page specifies if it is part of a package. You can type lmp_machine -h :pre @@ -725,7 +719,7 @@ known to your executable, and immediately exit. :line -Including/excluding packages :h5,link(start_3_2) +Including/excluding packages :h4,link(start_3_2) To use (or not use) a package you must install it (or un-install it) before building LAMMPS. From the src directory, this is as simple as: @@ -809,6 +803,10 @@ currently installed. For those that are installed, it will list any files that are different in the src directory and package sub-directory. +Typing "make package-installed" or "make pi" will list which packages are +currently installed, without listing the status of packages that are not +installed. + Typing "make package-update" or "make pu" will overwrite src files with files from the package sub-directories if the package is installed. It should be used after a patch has been applied, since @@ -825,7 +823,7 @@ options. :line -Packages that require extra libraries :h5,link(start_3_3) +Packages that require extra libraries :h4,link(start_3_3) A few of the standard and user packages require extra libraries. See "Section 4"_Section_packages.html for two tables of packages which @@ -859,7 +857,7 @@ details for each package. [External libraries:] Packages in the tables "Section 4"_Section_packages.html with an "ext" -in the last column link to exernal libraries whose source code is not +in the last column link to external libraries whose source code is not included with LAMMPS. You must first download and install the library before building LAMMPS with that package installed. E.g. the voronoi package links to the freely available "Voro++ library"_voro_home2. You @@ -927,7 +925,7 @@ Makefile.opt :ul :line -2.4 Building LAMMPS as a library :h4,link(start_4) +2.4 Building LAMMPS as a library :h3,link(start_4) LAMMPS can be built as either a static or shared library, which can then be called from another application or a scripting language. See @@ -935,7 +933,7 @@ then be called from another application or a scripting language. See LAMMPS to other codes. See "this section"_Section_python.html for more info on wrapping and running LAMMPS from Python. -Static library :h5 +Static library :h4 To build LAMMPS as a static library (*.a file on Linux), type @@ -949,7 +947,7 @@ will create the file liblammps_foo.a which another application can link to. It will also create a soft link liblammps.a, which will point to the most recently built static library. -Shared library :h5 +Shared library :h4 To build LAMMPS as a shared library (*.so file on Linux), which can be dynamically loaded, e.g. from Python, type @@ -963,7 +961,7 @@ src/MAKE/Makefile.foo and perform the build in the directory Obj_shared_foo. This is so that each file can be compiled with the -fPIC flag which is required for inclusion in a shared library. The build will create the file liblammps_foo.so which another application -can link to dyamically. It will also create a soft link liblammps.so, +can link to dynamically. It will also create a soft link liblammps.so, which will point to the most recently built shared library. This is the file the Python wrapper loads by default. @@ -1006,7 +1004,7 @@ You may need to use "sudo make install" in place of the last line if you do not have write privileges for /usr/local/lib. The end result should be the file /usr/local/lib/libmpich.so. -[Additional requirement for using a shared library:] :h5 +[Additional requirement for using a shared library:] :h4 The operating system finds shared libraries to load at run-time using the environment variable LD_LIBRARY_PATH. So you may wish to copy the @@ -1021,7 +1019,7 @@ For the csh or tcsh shells, you would add something like this to your setenv LD_LIBRARY_PATH $\{LD_LIBRARY_PATH\}:/home/sjplimp/lammps/src :pre -Calling the LAMMPS library :h5 +Calling the LAMMPS library :h4 Either flavor of library (static or shared) allows one or more LAMMPS objects to be instantiated from the calling program. @@ -1049,7 +1047,7 @@ interface and how to extend it for your needs. :line -2.5 Running LAMMPS :h4,link(start_5) +2.5 Running LAMMPS :h3,link(start_5) By default, LAMMPS runs by reading commands from standard input. Thus if you run the LAMMPS executable by itself, e.g. @@ -1195,7 +1193,7 @@ more processors or setup a smaller problem. :line -2.6 Command-line options :h4,link(start_6) +2.6 Command-line options :h3,link(start_6) At run time, LAMMPS recognizes several optional command-line switches which may be used in any order. Either the full word or a one-or-two @@ -1329,8 +1327,8 @@ LAMMPS is compiled with CUDA=yes. numa Nm :pre This option is only relevant when using pthreads with hwloc support. -In this case Nm defines the number of NUMA regions (typicaly sockets) -on a node which will be utilizied by a single MPI rank. By default Nm +In this case Nm defines the number of NUMA regions (typically sockets) +on a node which will be utilized by a single MPI rank. By default Nm = 1. If this option is used the total number of worker-threads per MPI rank is threads*numa. Currently it is always almost better to assign at least one MPI rank per NUMA region, and leave numa set to @@ -1394,7 +1392,7 @@ replica runs on on one or a few processors. Note that with MPI installed on a machine (e.g. your desktop), you can run on more (virtual) processors than you have physical processors. -To run multiple independent simulatoins from one input script, using +To run multiple independent simulations from one input script, using multiple partitions, see "Section 6.4"_Section_howto.html#howto_4 of the manual. World- and universe-style "variables"_variable.html are useful in this context. @@ -1625,7 +1623,7 @@ negative numeric value. It is OK if the first value1 starts with a :line -2.7 LAMMPS screen output :h4,link(start_7) +2.7 LAMMPS screen output :h3,link(start_7) As LAMMPS reads an input script, it prints information to both the screen and a log file about significant actions it takes to setup a @@ -1673,7 +1671,7 @@ The first section provides a global loop timing summary. The {loop time} is the total wall time for the section. The {Performance} line is provided for convenience to help predicting the number of loop continuations required and for comparing performance with other, -similar MD codes. The {CPU use} line provides the CPU utilzation per +similar MD codes. The {CPU use} line provides the CPU utilization per MPI task; it should be close to 100% times the number of OpenMP threads (or 1 of no OpenMP). Lower numbers correspond to delays due to file I/O or insufficient thread utilization. @@ -1781,7 +1779,7 @@ communication, roughly 75% in the example above. :line -2.8 Tips for users of previous LAMMPS versions :h4,link(start_8) +2.8 Tips for users of previous LAMMPS versions :h3,link(start_8) The current C++ began with a complete rewrite of LAMMPS 2001, which was written in F90. Features of earlier versions of LAMMPS are listed diff --git a/doc/src/Section_tools.txt b/doc/src/Section_tools.txt index d95c4f0cd4..7cc07cbec5 100644 --- a/doc/src/Section_tools.txt +++ b/doc/src/Section_tools.txt @@ -8,7 +8,7 @@ Section"_Section_modify.html :c :line -9. Additional tools :h3 +9. Additional tools :h2 LAMMPS is designed to be a computational kernel for performing molecular dynamics computations. Additional pre- and post-processing @@ -48,6 +48,7 @@ own sub-directories with their own Makefiles and/or README files. "chain"_#chain "colvars"_#colvars "createatoms"_#createatoms +"doxygen"_#doxygen "drude"_#drude "eam database"_#eamdb "eam generate"_#eamgn @@ -74,7 +75,7 @@ own sub-directories with their own Makefiles and/or README files. :line -amber2lmp tool :h4,link(amber) +amber2lmp tool :h3,link(amber) The amber2lmp sub-directory contains two Python scripts for converting files back-and-forth between the AMBER MD code and LAMMPS. See the @@ -89,7 +90,7 @@ necessary modifications yourself. :line -binary2txt tool :h4,link(binary) +binary2txt tool :h3,link(binary) The file binary2txt.cpp converts one or more binary LAMMPS dump file into ASCII text files. The syntax for running the tool is @@ -102,7 +103,7 @@ since binary files are not compatible across all platforms. :line -ch2lmp tool :h4,link(charmm) +ch2lmp tool :h3,link(charmm) The ch2lmp sub-directory contains tools for converting files back-and-forth between the CHARMM MD code and LAMMPS. @@ -110,17 +111,24 @@ back-and-forth between the CHARMM MD code and LAMMPS. They are intended to make it easy to use CHARMM as a builder and as a post-processor for LAMMPS. Using charmm2lammps.pl, you can convert a PDB file with associated CHARMM info, including CHARMM force field -data, into its LAMMPS equivalent. Using lammps2pdb.pl you can convert -LAMMPS atom dumps into PDB files. +data, into its LAMMPS equivalent. Support for the CMAP correction of +CHARMM22 and later is available as an option. This tool can also add +solvent water molecules and Na+ or Cl- ions to the system. +Using lammps2pdb.pl you can convert LAMMPS atom dumps into PDB files. See the README file in the ch2lmp sub-directory for more information. These tools were created by Pieter in't Veld (pjintve at sandia.gov) and Paul Crozier (pscrozi at sandia.gov) at Sandia. +CMAP support added and tested by Xiaohu Hu (hux2 at ornl.gov) and +Robert A. Latour (latourr at clemson.edu), David Hyde-Volpe, and +Tigran Abramyan, (Clemson University) and +Chris Lorenz (chris.lorenz at kcl.ac.uk), King's College London. + :line -chain tool :h4,link(chain) +chain tool :h3,link(chain) The file chain.f creates a LAMMPS data file containing bead-spring polymer chains and/or monomer solvent atoms. It uses a text file @@ -137,7 +145,7 @@ system for the "chain benchmark"_Section_perf.html. :line -colvars tools :h4,link(colvars) +colvars tools :h3,link(colvars) The colvars directory contains a collection of tools for postprocessing data produced by the colvars collective variable library. @@ -159,7 +167,7 @@ gmail.com) at ICTP, Italy. :line -createatoms tool :h4,link(createatoms) +createatoms tool :h3,link(createatoms) The tools/createatoms directory contains a Fortran program called createAtoms.f which can generate a variety of interesting crystal @@ -172,7 +180,19 @@ The tool is authored by Xiaowang Zhou (Sandia), xzhou at sandia.gov. :line -drude tool :h4,link(drude) +doxygen tool :h3,link(doxygen) + +The tools/doxygen directory contains a shell script called +doxygen.sh which can generate a call graph and API lists using +the "Doxygen software"_http://doxygen.org. + +See the included README file for details. + +The tool is authored by Nandor Tamaskovics, numericalfreedom at googlemail.com. + +:line + +drude tool :h3,link(drude) The tools/drude directory contains a Python script called polarizer.py which can add Drude oscillators to a LAMMPS @@ -185,7 +205,7 @@ at univ-bpclermont.fr, alain.dequidt at univ-bpclermont.fr :line -eam database tool :h4,link(eamdb) +eam database tool :h3,link(eamdb) The tools/eam_database directory contains a Fortran program that will generate EAM alloy setfl potential files for any combination of 16 @@ -201,7 +221,7 @@ X. W. Zhou, R. A. Johnson, and H. N. G. Wadley, Phys. Rev. B, 69, :line -eam generate tool :h4,link(eamgn) +eam generate tool :h3,link(eamgn) The tools/eam_generate directory contains several one-file C programs that convert an analytic formula into a tabulated "embedded atom @@ -214,7 +234,7 @@ The source files and potentials were provided by Gerolf Ziegenhain :line -eff tool :h4,link(eff) +eff tool :h3,link(eff) The tools/eff directory contains various scripts for generating structures and post-processing output for simulations using the @@ -225,7 +245,7 @@ These tools were provided by Andres Jaramillo-Botero at CalTech :line -emacs tool :h4,link(emacs) +emacs tool :h3,link(emacs) The tools/emacs directory contains a Lips add-on file for Emacs that enables a lammps-mode for editing of input scripts when using Emacs, @@ -236,7 +256,7 @@ These tools were provided by Aidan Thompson at Sandia :line -fep tool :h4,link(fep) +fep tool :h3,link(fep) The tools/fep directory contains Python scripts useful for post-processing results from performing free-energy perturbation @@ -249,7 +269,7 @@ See README file in the tools/fep directory. :line -i-pi tool :h4,link(ipi) +i-pi tool :h3,link(ipi) The tools/i-pi directory contains a version of the i-PI package, with all the LAMMPS-unrelated files removed. It is provided so that it can @@ -266,7 +286,7 @@ calculations with LAMMPS. :line -ipp tool :h4,link(ipp) +ipp tool :h3,link(ipp) The tools/ipp directory contains a Perl script ipp which can be used to facilitate the creation of a complicated file (say, a lammps input @@ -280,7 +300,7 @@ tools/createatoms tool's input file. :line -kate tool :h4,link(kate) +kate tool :h3,link(kate) The file in the tools/kate directory is an add-on to the Kate editor in the KDE suite that allow syntax highlighting of LAMMPS input @@ -291,7 +311,7 @@ The file was provided by Alessandro Luigi Sellerio :line -lmp2arc tool :h4,link(arc) +lmp2arc tool :h3,link(arc) The lmp2arc sub-directory contains a tool for converting LAMMPS output files to the format for Accelrys' Insight MD code (formerly @@ -307,7 +327,7 @@ Greathouse at Sandia (jagreat at sandia.gov). :line -lmp2cfg tool :h4,link(cfg) +lmp2cfg tool :h3,link(cfg) The lmp2cfg sub-directory contains a tool for converting LAMMPS output files into a series of *.cfg files which can be read into the @@ -318,7 +338,7 @@ This tool was written by Ara Kooser at Sandia (askoose at sandia.gov). :line -matlab tool :h4,link(matlab) +matlab tool :h3,link(matlab) The matlab sub-directory contains several "MATLAB"_matlabhome scripts for post-processing LAMMPS output. The scripts include readers for log @@ -336,7 +356,7 @@ These scripts were written by Arun Subramaniyan at Purdue Univ :line -micelle2d tool :h4,link(micelle) +micelle2d tool :h3,link(micelle) The file micelle2d.f creates a LAMMPS data file containing short lipid chains in a monomer solution. It uses a text file containing lipid @@ -353,7 +373,7 @@ definition file. This tool was used to create the system for the :line -moltemplate tool :h4,link(moltemplate) +moltemplate tool :h3,link(moltemplate) The moltemplate sub-directory contains a Python-based tool for building molecular systems based on a text-file description, and @@ -367,7 +387,7 @@ supports it. It has its own WWW page at :line -msi2lmp tool :h4,link(msi) +msi2lmp tool :h3,link(msi) The msi2lmp sub-directory contains a tool for creating LAMMPS template input and data files from BIOVIA's Materias Studio files (formerly Accelrys' @@ -384,7 +404,7 @@ See the README file in the tools/msi2lmp folder for more information. :line -phonon tool :h4,link(phonon) +phonon tool :h3,link(phonon) The phonon sub-directory contains a post-processing tool useful for analyzing the output of the "fix phonon"_fix_phonon.html command in @@ -399,7 +419,7 @@ University. :line -polybond tool :h4,link(polybond) +polybond tool :h3,link(polybond) The polybond sub-directory contains a Python-based tool useful for performing "programmable polymer bonding". The Python file @@ -413,7 +433,7 @@ This tool was written by Zachary Kraus at Georgia Tech. :line -pymol_asphere tool :h4,link(pymol) +pymol_asphere tool :h3,link(pymol) The pymol_asphere sub-directory contains a tool for converting a LAMMPS dump file that contains orientation info for ellipsoidal @@ -431,7 +451,7 @@ This tool was written by Mike Brown at Sandia. :line -python tool :h4,link(pythontools) +python tool :h3,link(pythontools) The python sub-directory contains several Python scripts that perform common LAMMPS post-processing tasks, such as: @@ -447,7 +467,7 @@ README for more info on Pizza.py and how to use these scripts. :line -reax tool :h4,link(reax_tool) +reax tool :h3,link(reax_tool) The reax sub-directory contains stand-alond codes that can post-process the output of the "fix reax/bonds"_fix_reax_bonds.html @@ -458,7 +478,7 @@ These tools were written by Aidan Thompson at Sandia. :line -smd tool :h4,link(smd) +smd tool :h3,link(smd) The smd sub-directory contains a C++ file dump2vtk_tris.cpp and Makefile which can be compiled and used to convert triangle output @@ -474,7 +494,7 @@ Ernst Mach Institute in Germany (georg.ganzenmueller at emi.fhg.de). :line -vim tool :h4,link(vim) +vim tool :h3,link(vim) The files in the tools/vim directory are add-ons to the VIM editor that allow easier editing of LAMMPS input scripts. See the README.txt @@ -485,7 +505,7 @@ ziegenhain.com) :line -xmgrace tool :h4,link(xmgrace) +xmgrace tool :h3,link(xmgrace) The files in the tools/xmgrace directory can be used to plot the thermodynamic data in LAMMPS log files via the xmgrace plotting diff --git a/doc/src/USER/atc/man_add_molecule.html b/doc/src/USER/atc/man_add_molecule.html index 99270c7276..8d9625e1bd 100644 --- a/doc/src/USER/atc/man_add_molecule.html +++ b/doc/src/USER/atc/man_add_molecule.html @@ -7,24 +7,22 @@ +
+ LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
+ +
+ + -
-

fix_modify AtC add_molecule

-syntax

+

fix_modify AtC add_molecule

+syntax

fix_modify_AtC add_molecule <small|large> <TAG> <GROUP_NAME>

    @@ -35,21 +33,21 @@ syntax
  • <GROUP_NAME> = name of group that tracking will be applied to
-

-examples

+

+examples

group WATERGROUP type 1 2
fix_modify AtC add_molecule small water WATERGROUP

-

-description

+

+description

Associates a tag with all molecules corresponding to a specified group.

-

-restrictions

-

-related

-

-default

+

+restrictions

+

+related

+

+default

No defaults for this command.

Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_add_species.html b/doc/src/USER/atc/man_add_species.html index 95192034d9..9beded1b16 100644 --- a/doc/src/USER/atc/man_add_species.html +++ b/doc/src/USER/atc/man_add_species.html @@ -7,24 +7,22 @@ +
+ LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
+ +
+ + -
-

fix_modify AtC add_species

-syntax

+

fix_modify AtC add_species

+syntax

fix_modify_AtC add_species <TAG> <group|type> <ID>

    @@ -35,21 +33,21 @@ syntax
  • <ID> = name of group or type number
-

-examples

+

+examples

fix_modify AtC add_species gold type 1
group GOLDGROUP type 1
fix_modify AtC add_species gold group GOLDGROUP

-

-description

+

+description

Associates a tag with all atoms of a specified type or within a specified group.

-

-restrictions

-

-related

-

-default

+

+restrictions

+

+related

+

+default

No defaults for this command.

Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_atom_element_map.html b/doc/src/USER/atc/man_atom_element_map.html index 3073c0f920..6725170928 100644 --- a/doc/src/USER/atc/man_atom_element_map.html +++ b/doc/src/USER/atc/man_atom_element_map.html @@ -7,42 +7,40 @@ +
+ LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
+ +
+ + -
-

fix_modify AtC atom_element_map

-syntax

+

fix_modify AtC atom_element_map

+syntax

fix_modify AtC atom_element_map <eulerian|lagrangian> <frequency>

  • frequency (int) : frequency of updating atom-to-continuum maps based on the current configuration - only for eulerian
-

-examples

+

+examples

fix_modify atc atom_element_map eulerian 100

-

-description

+

+description

Changes frame of reference from eulerian to lagrangian and sets the frequency for which the map from atoms to elements is reformed and all the attendant data is recalculated.

-

-restrictions

+

+restrictions

Cannot change map type after initialization.

-

-related

-

-default

+

+related

+

+default

lagrangian

Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_atom_weight.html b/doc/src/USER/atc/man_atom_weight.html index 18b0dcae6e..28bc90fa01 100644 --- a/doc/src/USER/atc/man_atom_weight.html +++ b/doc/src/USER/atc/man_atom_weight.html @@ -7,24 +7,22 @@ +
+ LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
+ +
+ + -
-

fix_modify AtC atom_weight

-syntax

+

fix_modify AtC atom_weight

+syntax

fix_modify AtC atom_weight <method> <arguments>

  • <method> =
    @@ -36,22 +34,22 @@ syntax read_in: list of values for atoms are read-in from specified file
-

-examples

+

+examples

fix_modify atc atom_weight constant myatoms 11.8
fix_modify atc atom_weight lattice
fix_modify atc atom_weight read-in atm_wt_file.txt

-

-description

+

+description

Command for assigning the value of atomic weights used for atomic integration in atom-continuum coupled simulations.

-

-restrictions

+

+restrictions

Use of lattice option requires a lattice type and parameter is already specified.

-

-related

-

-default

+

+related

+

+default

lattice

Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_atomic_charge.html b/doc/src/USER/atc/man_atomic_charge.html index 718f8a433f..ef787f53ac 100644 --- a/doc/src/USER/atc/man_atomic_charge.html +++ b/doc/src/USER/atc/man_atomic_charge.html @@ -7,41 +7,39 @@ +
+ LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
+ +
+ + -
-

fix_modify AtC atomic_charge

-syntax

+

fix_modify AtC atomic_charge

+syntax

fix_modify AtC <include | omit> atomic_charge

  • <include | omit> = switch to activiate/deactiviate inclusion of intrinsic atomic charge in ATC
-

-examples

+

+examples

fix_modify atc compute include atomic_charge

-

-description

+

+description

Determines whether AtC tracks the total charge as a finite element field

-

-restrictions

+

+restrictions

Required for: electrostatics

-

-related

-

-default

+

+related

+

+default

if the atom charge is defined, default is on, otherwise default is off

Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_boundary.html b/doc/src/USER/atc/man_boundary.html index 3e877355f1..61596d3b31 100644 --- a/doc/src/USER/atc/man_boundary.html +++ b/doc/src/USER/atc/man_boundary.html @@ -7,38 +7,36 @@ +
+ LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
+ +
+ + -
-

fix_modify AtC boundary

-syntax

+

fix_modify AtC boundary

+syntax

fix_modify AtC boundary type <atom-type-id>

  • <atom-type-id> = type id for atoms that represent a ficticious boundary internal to the FE mesh
-

-examples

+

+examples

fix_modify AtC boundary type ghost_atoms

-

-description

+

+description

Command to define the atoms that represent the ficticious boundary internal to the FE mesh. For fully overlapped MD/FE domains with periodic boundary conditions no boundary atoms should be defined.

-

-restrictions

-

-default

+

+restrictions

+

+default

none

Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_boundary_dynamics.html b/doc/src/USER/atc/man_boundary_dynamics.html index 87696b8b43..40b82f3f61 100644 --- a/doc/src/USER/atc/man_boundary_dynamics.html +++ b/doc/src/USER/atc/man_boundary_dynamics.html @@ -7,36 +7,34 @@ +
+ LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
+ +
+ + -
-

fix_modify AtC boundary_dynamics

-syntax

+

fix_modify AtC boundary_dynamics

+syntax

fix_modify AtC boundary_dynamics < on | damped_harmonic | prescribed | coupled | none > [args]

-

-description

+

+description

Sets different schemes for controlling boundary atoms. On will integrate the boundary atoms using the velocity-verlet algorithm. Damped harmonic uses a mass/spring/dashpot for the boundary atoms with added arguments of the damping and spring constants followed by the ratio of the boundary type mass to the desired mass. Prescribed forces the boundary atoms to follow the finite element displacement. Coupled does the same.

-

-restrictions

+

+restrictions

Boundary atoms must be specified. When using swaps between internal and boundary atoms, the initial configuration must have already correctly partitioned the two.

-

-related

-

-default

+

+related

+

+default

prescribed on

Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_boundary_faceset.html b/doc/src/USER/atc/man_boundary_faceset.html index 2e96330d6c..7eb950f78e 100644 --- a/doc/src/USER/atc/man_boundary_faceset.html +++ b/doc/src/USER/atc/man_boundary_faceset.html @@ -7,38 +7,36 @@ +
+ LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
+ +
+ + -
-

fix_modify AtC boundary_faceset

-syntax

+

fix_modify AtC boundary_faceset

+syntax

fix_modify AtC boundary_faceset <is | add> [args]

-

-examples

+

+examples

fix_modify AtC boundary_faceset is obndy

-

-description

+

+description

This command species the faceset name when using a faceset to compute the MD/FE boundary fluxes. The faceset must already exist.

-

-restrictions

+

+restrictions

This is only valid when fe_md_boundary is set to faceset.

-

-related

-

-default

+

+related

+

+default

Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_boundary_integral.html b/doc/src/USER/atc/man_boundary_integral.html index 3e78f12963..0663dba176 100644 --- a/doc/src/USER/atc/man_boundary_integral.html +++ b/doc/src/USER/atc/man_boundary_integral.html @@ -7,43 +7,41 @@ +
+ LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
+ +
+ + -
-

fix_modify AtC output boundary_integral

-syntax

+

fix_modify AtC output boundary_integral

+syntax

fix_modify AtC output boundary_integral [field] faceset [name]

  • field (string) : name of hardy field
  • name (string) : name of faceset
-

-examples

+

+examples

fix_modify AtC output boundary_integral stress faceset loop1

-

-description

+

+description

Calculates a surface integral of the given field dotted with the outward normal of the faces and puts output in the "GLOBALS" file

-

-restrictions

-

Must be used with the hardy/field type of AtC fix ( see fix atc command )

-

-related

-

-default

+

+restrictions

+

Must be used with the hardy/field type of AtC fix ( see fix atc command )

+

+related

+

+default

none

Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_consistent_fe_initialization.html b/doc/src/USER/atc/man_consistent_fe_initialization.html index f4c33f5076..a731b09116 100644 --- a/doc/src/USER/atc/man_consistent_fe_initialization.html +++ b/doc/src/USER/atc/man_consistent_fe_initialization.html @@ -7,41 +7,39 @@ +
+ LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
+ +
+ + -
-

fix_modify AtC consistent_fe_initialization

-syntax

+

fix_modify AtC consistent_fe_initialization

+syntax

fix_modify AtC consistent_fe_initialization <on | off>

  • <on|off> = switch to activiate/deactiviate the initial setting of FE intrinsic field to match the projected MD field
-

-examples

+

+examples

fix_modify atc consistent_fe_initialization on

-

-description

+

+description

Determines whether AtC initializes FE intrinsic fields (e.g., temperature) to match the projected MD values. This is particularly useful for fully overlapping simulations.

-

-restrictions

+

+restrictions

Can be used with: thermal, two_temperature. Cannot be used with time filtering on. Does not include boundary nodes.

-

-related

-

-default

+

+related

+

+default

Default is off

Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_contour_integral.html b/doc/src/USER/atc/man_contour_integral.html index c321605e88..690f0fcc98 100644 --- a/doc/src/USER/atc/man_contour_integral.html +++ b/doc/src/USER/atc/man_contour_integral.html @@ -7,44 +7,42 @@ +
+ LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
+ +
+ + -
-

fix_modify AtC output contour_integral

-syntax

+

fix_modify AtC output contour_integral

+syntax

fix_modify AtC output contour_integral [field] faceset [name] <axis [x | y | z ]>

  • field (string) : name of hardy field
  • name (string) : name of faceset
  • axis (string) : x or y or z
-

-examples

+

+examples

fix_modify AtC output contour_integral stress faceset loop1

-

-description

+

+description

Calculates a surface integral of the given field dotted with the outward normal of the faces and puts output in the "GLOBALS" file

-

-restrictions

-

Must be used with the hardy/field type of AtC fix ( see fix atc command )

-

-related

-

-default

+

+restrictions

+

Must be used with the hardy/field type of AtC fix ( see fix atc command )

+

+related

+

+default

none

Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_control.html b/doc/src/USER/atc/man_control.html index af0236f30e..900952ba0b 100644 --- a/doc/src/USER/atc/man_control.html +++ b/doc/src/USER/atc/man_control.html @@ -7,24 +7,22 @@ +
+ LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
+ +
+ + -
-

fix_modify AtC control

-syntax

+

fix_modify AtC control

+syntax

fix_modify AtC control <physics_type> <solution_parameter>


@@ -46,22 +44,22 @@ syntax
  • tolerance (float) = relative tolerance to which matrix equations will be solved
    • -

    -examples

    +

    +examples

    fix_modify AtC control thermal max_iterations 10
    fix_modify AtC control momentum tolerance 1.e-5

    -

    -description

    +

    +description

    Sets the numerical parameters for the matrix solvers used in the specified control algorithm. Many solution approaches require iterative solvers, and these methods enable users to provide the maximum number of iterations and the relative tolerance.

    -

    -restrictions

    +

    +restrictions

    only for be used with specific controllers : thermal, momentum
    They are ignored if a lumped solution is requested

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    max_iterations is the number of rows in the matrix
    tolerance is 1.e-10

    diff --git a/doc/src/USER/atc/man_control_momentum.html b/doc/src/USER/atc/man_control_momentum.html index 805c12567a..8f4f486595 100644 --- a/doc/src/USER/atc/man_control_momentum.html +++ b/doc/src/USER/atc/man_control_momentum.html @@ -7,24 +7,22 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC control momentum

    -syntax

    +

    fix_modify AtC control momentum

    +syntax

    fix_modify AtC control momentum none

    fix_modify AtC control momentum rescale <frequency>
    @@ -44,21 +42,21 @@ syntax

  • face_set_id (string) = id of boundary face set, if not specified (or not possible when the atomic domain does not line up with mesh boundaries) defaults to an atomic-quadrature approximate evaulation
    • -

    -examples

    +

    +examples

    fix_modify AtC control momentum glc_velocity
    fix_modify AtC control momentum flux faceset bndy_faces

    -

    -description

    -

    -restrictions

    +

    +description

    +

    +restrictions

    only to be used with specific transfers : elastic
    rescale not valid with time filtering activated

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_control_thermal.html b/doc/src/USER/atc/man_control_thermal.html index 301297f306..eab186f715 100644 --- a/doc/src/USER/atc/man_control_thermal.html +++ b/doc/src/USER/atc/man_control_thermal.html @@ -7,24 +7,22 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC control thermal

    -syntax

    +

    fix_modify AtC control thermal

    +syntax

    fix_modify AtC control thermal <control_type> <optional_args>

    • control_type (string) = none | rescale | hoover | flux
      @@ -46,25 +44,25 @@ syntax
    • face_set_id (string), optional = id of boundary face set, if not specified (or not possible when the atomic domain does not line up with mesh boundaries) defaults to an atomic-quadrature approximate evaulation, does not work with interpolate
    -

    -examples

    +

    +examples

    fix_modify AtC control thermal none
    fix_modify AtC control thermal rescale 10
    fix_modify AtC control thermal hoover
    fix_modify AtC control thermal flux
    fix_modify AtC control thermal flux faceset bndy_faces

    -

    -description

    +

    +description

    Sets the energy exchange mechansim from the finite elements to the atoms, managed through a control algorithm. Rescale computes a scale factor for each atom to match the finite element temperature. Hoover is a Gaussian least-constraint isokinetic thermostat enforces that the nodal restricted atomic temperature matches the finite element temperature. Flux is a similar mode, but rather adds energy to the atoms based on conservation of energy. Hoover and flux allows the prescription of sources or fixed temperatures on the atoms.

    -

    -restrictions

    +

    +restrictions

    only for be used with specific transfers : thermal (rescale, hoover, flux), two_temperature (flux)
    rescale not valid with time filtering activated

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    none
    rescale frequency is 1
    flux boundary_integration_type is interpolate

    diff --git a/doc/src/USER/atc/man_control_thermal_correction_max_iterations.html b/doc/src/USER/atc/man_control_thermal_correction_max_iterations.html index 8a511019f9..a337a495e0 100644 --- a/doc/src/USER/atc/man_control_thermal_correction_max_iterations.html +++ b/doc/src/USER/atc/man_control_thermal_correction_max_iterations.html @@ -7,43 +7,41 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC control thermal correction_max_iterations

    -syntax

    +

    fix_modify AtC control thermal correction_max_iterations

    +syntax

    fix_modify AtC control thermal correction_max_iterations <max_iterations>

    • max_iterations (int) = maximum number of iterations that will be used by iterative matrix solvers
    -

    -examples

    +

    +examples

    fix_modify AtC control thermal correction_max_iterations 10

    -

    -description

    +

    +description

    Sets the maximum number of iterations to compute the 2nd order in time correction term for lambda with the fractional step method. The method uses the same tolerance as the controller's matrix solver.

    -

    -restrictions

    +

    +restrictions

    only for use with thermal physics using the fractional step method.

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    correction_max_iterations is 20

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_decomposition.html b/doc/src/USER/atc/man_decomposition.html index 15725073d3..d54a201034 100644 --- a/doc/src/USER/atc/man_decomposition.html +++ b/doc/src/USER/atc/man_decomposition.html @@ -7,24 +7,22 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC decomposition

    -syntax

    +

    fix_modify AtC decomposition

    +syntax

    fix_modify AtC decomposition <type>

    • <type> =
      @@ -32,20 +30,20 @@ syntax distributed_memory: only owned nodal information on processor
    -

    -examples

    +

    +examples

    fix_modify atc decomposition distributed_memory

    -

    -description

    +

    +description

    Command for assigning the distribution of work and memory for parallel runs.

    -

    -restrictions

    +

    +restrictions

    replicated_memory is appropriate for simulations were the number of nodes << number of atoms

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    replicated_memory

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_electron_integration.html b/doc/src/USER/atc/man_electron_integration.html index b14c14d86d..ab454c16d2 100644 --- a/doc/src/USER/atc/man_electron_integration.html +++ b/doc/src/USER/atc/man_electron_integration.html @@ -7,24 +7,22 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC extrinsic electron_integration

    -syntax

    +

    fix_modify AtC extrinsic electron_integration

    +syntax

    fix_modify AtC extrinsic electron_integration <integration_type> <num_subcyle_steps(optional)>

      @@ -32,20 +30,20 @@ syntax
    • num_subcycle_steps (int), optional = number of subcycle steps for the electron time integration
    -

    -examples

    +

    +examples

    fix_modify AtC extrinsic electron_integration implicit
    fix_modify AtC extrinsic electron_integration explicit 100

    -

    -description

    +

    +description

    Switches between integration scheme for the electron temperature. The number of subcyling steps used to integrate the electron temperature 1 LAMMPS timestep can be manually adjusted to capture fast electron dynamics.

    -

    -restrictions

    -

    For use only with two_temperature type of AtC fix ( see fix atc command )
    +

    +restrictions

    +

    For use only with two_temperature type of AtC fix ( see fix atc command )

    -

    -default

    +

    +default

    implicit
    subcycle_steps = 1

    diff --git a/doc/src/USER/atc/man_equilibrium_start.html b/doc/src/USER/atc/man_equilibrium_start.html index 3723cf98bf..d01253c4b3 100644 --- a/doc/src/USER/atc/man_equilibrium_start.html +++ b/doc/src/USER/atc/man_equilibrium_start.html @@ -7,40 +7,38 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC equilibrium_start

    -syntax

    +

    fix_modify AtC equilibrium_start

    +syntax

    fix_modify AtC equilibrium_start <on|off>

    -

    -examples

    +

    +examples

    fix_modify atc equilibrium_start on

    -

    -description

    +

    +description

    Starts filtered calculations assuming they start in equilibrium, i.e. perfect finite element force balance.

    -

    -restrictions

    +

    +restrictions

    only needed before filtering is begun

    -

    -related

    +

    +related

    see fix_modify AtC filter

    -

    -default

    +

    +default

    on

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_extrinsic_exchange.html b/doc/src/USER/atc/man_extrinsic_exchange.html index 8f6533ad64..4f1f5962d9 100644 --- a/doc/src/USER/atc/man_extrinsic_exchange.html +++ b/doc/src/USER/atc/man_extrinsic_exchange.html @@ -7,40 +7,38 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC extrinsic exchange

    -syntax

    +

    fix_modify AtC extrinsic exchange

    +syntax

    fix_modify AtC extrinsic exchange <on|off>

    -

    -examples

    +

    +examples

    fix_modify AtC extrinsic exchange on

    -

    -description

    +

    +description

    Switches energy exchange between the MD system and electron system on and off

    -

    -restrictions

    +

    +restrictions

    Only valid for use with two_temperature type of AtC fix.

    -

    -related

    -

    see fix atc command

    -

    -default

    +

    +related

    +

    see fix atc command

    +

    +default

    on

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_fe_md_boundary.html b/doc/src/USER/atc/man_fe_md_boundary.html index 06bca2b337..e517dd4855 100644 --- a/doc/src/USER/atc/man_fe_md_boundary.html +++ b/doc/src/USER/atc/man_fe_md_boundary.html @@ -7,40 +7,38 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC fe_md_boundary

    -syntax

    +

    fix_modify AtC fe_md_boundary

    +syntax

    fix_modify AtC fe_md_boundary <faceset | interpolate | no_boundary> [args]

    -

    -examples

    +

    +examples

    fix_modify atc fe_md_boundary interpolate

    -

    -description

    +

    +description

    Specifies different methods for computing fluxes between between the MD and FE integration regions. Faceset defines a faceset separating the MD and FE regions and uses finite element face quadrature to compute the flux. Interpolate uses a reconstruction scheme to approximate the flux, which is more robust but less accurate if the MD/FE boundary does correspond to a faceset. No boundary results in no fluxes between the systems being computed.

    -

    -restrictions

    +

    +restrictions

    If faceset is used, all the AtC non-boundary atoms must lie within and completely fill the domain enclosed by the faceset.

    -

    -related

    +

    +related

    see for how to specify the faceset name.

    -

    -default

    +

    +default

    Interpolate.

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_fem_mesh.html b/doc/src/USER/atc/man_fem_mesh.html index 2abd84d6ce..b8ba584816 100644 --- a/doc/src/USER/atc/man_fem_mesh.html +++ b/doc/src/USER/atc/man_fem_mesh.html @@ -1,24 +1,45 @@ - - + + + + ATC: fix_modify AtC fem create mesh - - - -

    fix_modify AtC fem create mesh

    -syntax

    + + + + +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + + +
    + +

    fix_modify AtC fem create mesh

    +syntax

    fix_modify AtC fem create mesh <nx> <ny> <nz> <region-id> <f|p> <f|p> <f|p>
    • nx ny nz = number of elements in x, y, z
    • region-id = id of region that is to be meshed
    • f p p = perioidicity flags for x, y, z
    -

    -examples

    - fix_modify AtC fem create mesh 10 1 1 feRegion p p p

    -description

    -Creates a uniform mesh in a rectangular region

    -restrictions

    -creates only uniform rectangular grids in a rectangular region

    -related

    -

    -default

    -none
    Generated on Mon Aug 17 09:35:16 2009 for ATC by  +

    +examples

    +

    fix_modify AtC fem create mesh 10 1 1 feRegion p p p
    +

    +

    +description

    +

    Creates a uniform mesh in a rectangular region

    +

    +restrictions

    +

    creates only uniform rectangular grids in a rectangular region

    +

    +related

    +

    +default

    +none +
    Generated on Mon Aug 17 09:35:16 2009 for ATC by  doxygen 1.3.9.1
    diff --git a/doc/src/USER/atc/man_filter_scale.html b/doc/src/USER/atc/man_filter_scale.html index 975f87e949..7a871f5c81 100644 --- a/doc/src/USER/atc/man_filter_scale.html +++ b/doc/src/USER/atc/man_filter_scale.html @@ -7,45 +7,43 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC filter scale

    -syntax

    +

    fix_modify AtC filter scale

    +syntax

    fix_modify AtC filter scale <scale>

    • scale (real) = characteristic time scale of the filter
    -

    -examples

    +

    +examples

    fix_modify AtC filter scale 10.0

    -

    -description

    +

    +description

    Filters the MD dynamics to construct a more appropriate continuous field. Equilibrating first filters the time derivatives without changing the dynamics to provide a better initial condition to the filtered dynamics

    -

    -restrictions

    +

    +restrictions

    only for be used with specific transfers: thermal, two_temperature

    -

    -related

    +

    +related

    fix_modify AtC filter fix_modify AtC filter type

    -

    -default

    +

    +default

    0.

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_filter_type.html b/doc/src/USER/atc/man_filter_type.html index 8d9dbd3d12..2711d128e9 100644 --- a/doc/src/USER/atc/man_filter_type.html +++ b/doc/src/USER/atc/man_filter_type.html @@ -7,41 +7,39 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC filter type

    -syntax

    +

    fix_modify AtC filter type

    +syntax

    fix_modify AtC filter type <exponential | step | no_filter>

    -

    -examples

    +

    +examples

    fix_modify AtC filter type exponential

    -

    -description

    +

    +description

    Specifies the type of time filter used.

    -

    -restrictions

    +

    +restrictions

    only for be used with specific transfers: thermal, two_temperature

    -

    -related

    +

    +related

    fix_modify AtC filter fix_modify AtC filter scale

    -

    -default

    +

    +default

    No default.

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_fix_atc.html b/doc/src/USER/atc/man_fix_atc.html index e710c28ed2..7cc6cfea5b 100644 --- a/doc/src/USER/atc/man_fix_atc.html +++ b/doc/src/USER/atc/man_fix_atc.html @@ -7,24 +7,22 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix atc command

    -syntax

    +

    fix atc command

    +syntax

    fix <fixID> <group> atc <type> <parameter_file>

    • fixID = name of fix
      • @@ -38,15 +36,15 @@ syntax
    • parameter_file = name of the file with material parameters.
      note: Neither hardy nor field requires a parameter file
    -

    -examples

    +

    +examples

    fix AtC internal atc thermal Ar_thermal.dat
    fix AtC internal atc two_temperature Ar_ttm.mat
    fix AtC internal atc hardy
    fix AtC internal atc field

    -

    -description

    +

    +description

    This fix is the beginning to creating a coupled FE/MD simulation and/or an on-the-fly estimation of continuum fields. The coupled versions of this fix do Verlet integration and the /post-processing does not. After instantiating this fix, several other fix_modify commands will be needed to set up the problem, e.g. define the finite element mesh and prescribe initial and boundary conditions.

    The following coupling example is typical, but non-exhaustive:

    @@ -134,16 +132,16 @@ description

    Please refer to the standard finite element (FE) texts, e.g. T.J.R Hughes The finite element method , Dover 2003, for the basics of FE simulation.

    -

    -restrictions

    +

    +restrictions

    Thermal and two_temperature (coupling) types use a Verlet time-integration algorithm. The hardy type does not contain its own time-integrator and must be used with a separate fix that does contain one, e.g. nve, nvt, etc.

    Currently,

    • the coupling is restricted to thermal physics
    • the FE computations are done in serial on each processor.
    -

    -related

    +

    +related

    fix_modify commands for setup:

    Note: a set of example input files with the attendant material files are included with this package

    -

    -default

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_fix_flux.html b/doc/src/USER/atc/man_fix_flux.html index d8369a8785..42815def6b 100644 --- a/doc/src/USER/atc/man_fix_flux.html +++ b/doc/src/USER/atc/man_fix_flux.html @@ -7,44 +7,42 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC fix_flux

    -syntax

    +

    fix_modify AtC fix_flux

    +syntax

    fix_modify AtC fix_flux <field> <face_set> <value | function>

    • <field> = field name valid for type of physics, temperature | electron_temperature
    • <face_set> = name of set of element faces
    -

    -examples

    +

    +examples

    fix_modify atc fix_flux temperature faceSet 10.0

    -

    -description

    +

    +description

    Command for fixing normal fluxes e.g. heat_flux. This command only prescribes the normal component of the physical flux, e.g. heat (energy) flux. The units are in AtC units, i.e. derived from the LAMMPS length, time, and mass scales.

    -

    -restrictions

    +

    +restrictions

    Only normal fluxes (Neumann data) can be prescribed.

    -

    -related

    +

    +related

    see fix_modify AtC unfix_flux

    -

    -default

    +

    +default

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_fix_nodes.html b/doc/src/USER/atc/man_fix_nodes.html index cf5c93590a..03cf86eb92 100644 --- a/doc/src/USER/atc/man_fix_nodes.html +++ b/doc/src/USER/atc/man_fix_nodes.html @@ -7,46 +7,44 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC fix

    -syntax

    +

    fix_modify AtC fix

    +syntax

    fix_modify AtC fix <field> <nodeset> <constant | function>

    • <field> = field name valid for type of physics
    • <nodeset> = name of set of nodes to apply boundary condition
    • <constant | function> = value or name of function followed by its parameters
    -

    -examples

    +

    +examples

    fix_modify AtC fix temperature groupNAME 10.
    fix_modify AtC fix temperature groupNAME 0 0 0 10.0 0 0 1.0

    -

    -description

    +

    +description

    Creates a constraint on the values of the specified field at specified nodes.

    -

    -restrictions

    +

    +restrictions

    keyword 'all' reserved in nodeset name

    -

    -related

    +

    +related

    see fix_modify AtC unfix

    -

    -default

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_hardy_computes.html b/doc/src/USER/atc/man_hardy_computes.html index c16550742b..b45b7dfb01 100644 --- a/doc/src/USER/atc/man_hardy_computes.html +++ b/doc/src/USER/atc/man_hardy_computes.html @@ -7,24 +7,22 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC computes

    -syntax

    +

    fix_modify AtC computes

    +syntax

    fix_modify AtC computes <add | delete> [per-atom compute id] <volume | number>

      @@ -35,8 +33,8 @@ syntax
    • volume | number (keyword) = field created is a per-unit-volume quantity or a per-atom quantity as weighted by kernel functions
    -

    -examples

    +

    +examples

    compute virial all stress/atom
    fix_modify AtC computes add virial volume
    fix_modify AtC computes delete virial
    @@ -44,20 +42,20 @@ examples compute centrosymmetry all centro/atom
    fix_modify AtC computes add centrosymmetry number

    -

    -description

    +

    +description

    Calculates continuum fields corresponding to specified per-atom computes created by LAMMPS

    -

    -restrictions

    -

    Must be used with the hardy/field type of AtC fix ( see fix atc command )
    +

    +restrictions

    +

    Must be used with the hardy/field type of AtC fix ( see fix atc command )
    Per-atom compute must be specified before corresponding continuum field can be requested

    -

    -related

    +

    +related

    See manual page for compute

    -

    -default

    +

    +default

    No defaults exist for this command

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_hardy_fields.html b/doc/src/USER/atc/man_hardy_fields.html index 1f55fd5e37..17903aabd0 100644 --- a/doc/src/USER/atc/man_hardy_fields.html +++ b/doc/src/USER/atc/man_hardy_fields.html @@ -7,24 +7,22 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC fields

    -syntax

    +

    fix_modify AtC fields

    +syntax

    fix_modify AtC fields <all | none>
    fix_modify AtC fields <add | delete> <list_of_fields>

    @@ -56,24 +54,24 @@ syntax type_concentration: volume fraction of a specific atom type
    -

    -examples

    +

    +examples

    fix_modify AtC fields add velocity temperature

    -

    -description

    +

    +description

    Allows modification of the fields calculated and output by the transfer class. The commands are cumulative, e.g.
    fix_modify AtC fields none
    followed by
    fix_modify AtC fields add velocity temperature
    will only output the velocity and temperature fields.

    -

    -restrictions

    -

    Must be used with the hardy/field type of AtC fix, see fix atc command. Currently, the stress and heat flux formulas are only correct for central force potentials, e.g. Lennard-Jones and EAM but not Stillinger-Weber.

    -

    -related

    +

    +restrictions

    +

    Must be used with the hardy/field type of AtC fix, see fix atc command. Currently, the stress and heat flux formulas are only correct for central force potentials, e.g. Lennard-Jones and EAM but not Stillinger-Weber.

    +

    +related

    See fix_modify AtC gradients , fix_modify AtC rates and fix_modify AtC computes

    -

    -default

    +

    +default

    By default, no fields are output

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_hardy_gradients.html b/doc/src/USER/atc/man_hardy_gradients.html index 708fecbca1..00935f0ae2 100644 --- a/doc/src/USER/atc/man_hardy_gradients.html +++ b/doc/src/USER/atc/man_hardy_gradients.html @@ -7,24 +7,22 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC gradients

    -syntax

    +

    fix_modify AtC gradients

    +syntax

    fix_modify AtC gradients <add | delete> <list_of_fields>

      @@ -33,21 +31,21 @@ syntax
    • fields (keyword) =
      gradients can be calculated for all fields listed in fix_modify AtC fields
    -

    -examples

    +

    +examples

    fix_modify AtC gradients add temperature velocity stress
    fix_modify AtC gradients delete velocity

    -

    -description

    +

    +description

    Requests calculation and ouput of gradients of the fields from the transfer class. These gradients will be with regard to spatial or material coordinate for eulerian or lagrangian analysis, respectively, as specified by atom_element_map (see fix_modify AtC atom_element_map )

    -

    -restrictions

    -

    Must be used with the hardy/field type of AtC fix ( see fix atc command )

    -

    -related

    -

    -default

    +

    +restrictions

    +

    Must be used with the hardy/field type of AtC fix ( see fix atc command )

    +

    +related

    +

    +default

    No gradients are calculated by default

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_hardy_kernel.html b/doc/src/USER/atc/man_hardy_kernel.html index 3d81b367dd..f97037784c 100644 --- a/doc/src/USER/atc/man_hardy_kernel.html +++ b/doc/src/USER/atc/man_hardy_kernel.html @@ -7,24 +7,22 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC kernel

    -syntax

    +

    fix_modify AtC kernel

    +syntax

    fix_modify AtC kernel <type> <parameters>

    • type (keyword) = step, cell, cubic_bar, cubic_cylinder, cubic_sphere, quartic_bar, quartic_cylinder, quartic_sphere
      @@ -40,22 +38,22 @@ syntax quartic_sphere = radius (double)
    -

    -examples

    +

    +examples

    fix_modify AtC kernel cell 1.0 1.0 1.0
    fix_modify AtC kernel quartic_sphere 10.0

    -

    -description

    -

    -restrictions

    +

    +description

    +

    +restrictions

    Must be used with the hardy AtC fix
    For bar kernel types, half-width oriented along x-direction
    For cylinder kernel types, cylindrical axis is assumed to be in z-direction
    - ( see fix atc command )

    -

    -related

    -

    -default

    + ( see fix atc command )

    +

    +related

    +

    +default

    No default

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_hardy_on_the_fly.html b/doc/src/USER/atc/man_hardy_on_the_fly.html index d140cf6840..79c1006c97 100644 --- a/doc/src/USER/atc/man_hardy_on_the_fly.html +++ b/doc/src/USER/atc/man_hardy_on_the_fly.html @@ -7,24 +7,22 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC on_the_fly

    -syntax

    +

    fix_modify AtC on_the_fly

    +syntax

    fix_modify AtC on_the_fly <bond | kernel> <optional on | off>
    - bond | kernel (keyword) = specifies on-the-fly calculation of bond or kernel matrix elements

    @@ -32,24 +30,24 @@ syntax
  • on | off (keyword) = activate or discontinue on-the-fly mode
    • -

    -examples

    +

    +examples

    fix_modify AtC on_the_fly bond on
    fix_modify AtC on_the_fly kernel
    fix_modify AtC on_the_fly kernel off

    -

    -description

    +

    +description

    Overrides normal mode of pre-calculating and storing bond pair-to-node a nd kernel atom-to-node matrices. If activated, will calculate elements of t hese matrices during repeated calls of field computations (i.e. "on-the-fly") and not store them for future use.
    on flag is optional - if omitted, on_the_fly will be activated for the s pecified matrix. Can be deactivated using off flag.

    -

    -restrictions

    -

    Must be used with the hardy/field type of AtC fix ( see fix atc command )

    -

    -related

    -

    -default

    +

    +restrictions

    +

    Must be used with the hardy/field type of AtC fix ( see fix atc command )

    +

    +related

    +

    +default

    By default, on-the-fly calculation is not active (i.e. off). However, code does a memory allocation check to determine if it can store all needed bond and kernel matrix ele ments. If this allocation fails, on-the-fly is activated.

    diff --git a/doc/src/USER/atc/man_hardy_rates.html b/doc/src/USER/atc/man_hardy_rates.html index ab0315cb65..e51cbc9873 100644 --- a/doc/src/USER/atc/man_hardy_rates.html +++ b/doc/src/USER/atc/man_hardy_rates.html @@ -7,24 +7,22 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC rates

    -syntax

    +

    fix_modify AtC rates

    +syntax

    fix_modify AtC rates <add | delete> <list_of_fields>

      @@ -33,22 +31,22 @@ syntax
    • fields (keyword) =
      rates can be calculated for all fields listed in fix_modify AtC fields
    -

    -examples

    +

    +examples

    fix_modify AtC rates add temperature velocity stress
    fix_modify AtC rates delete stress

    -

    -description

    +

    +description

    Requests calculation and ouput of rates (time derivatives) of the fields from the transfer class. For eulerian analysis (see fix_modify AtC atom_element_map ), these rates are the partial time derivatives of the nodal fields, not the full (material) time derivatives.

    -

    -restrictions

    -

    Must be used with the hardy/field type of AtC fix ( see fix atc command )

    -

    -related

    -

    -default

    +

    +restrictions

    +

    Must be used with the hardy/field type of AtC fix ( see fix atc command )

    +

    +related

    +

    +default

    No rates are calculated by default

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_initial.html b/doc/src/USER/atc/man_initial.html index c0a0be3852..41ae06eb8c 100644 --- a/doc/src/USER/atc/man_initial.html +++ b/doc/src/USER/atc/man_initial.html @@ -7,41 +7,39 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC initial

    -syntax

    +

    fix_modify AtC initial

    +syntax

    fix_modify AtC initial <field> <nodeset> <constant | function>

    • <field> = field name valid for type of physics, temperature | electron_temperature
    • <nodeset> = name of set of nodes to apply initial condition
    • <constant | function> = value or name of function followed by its parameters
    -

    -examples

    +

    +examples

    fix_modify atc initial temperature groupNAME 10.

    -

    -description

    +

    +description

    Sets the initial values for the specified field at the specified nodes.

    -

    -restrictions

    +

    +restrictions

    keyword 'all' reserved in nodeset name

    -

    -default

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_internal_atom_integrate.html b/doc/src/USER/atc/man_internal_atom_integrate.html index b15bf71aad..dfa19474e5 100644 --- a/doc/src/USER/atc/man_internal_atom_integrate.html +++ b/doc/src/USER/atc/man_internal_atom_integrate.html @@ -7,30 +7,28 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC internal_atom_integrate

    -syntax

    +

    fix_modify AtC internal_atom_integrate

    +syntax

    fix_modify AtC internal_atom_integrate <on | off> fix_modify AtC internal_atom_integrate on

    -

    -description

    +

    +description

    Has AtC perform time integration for the atoms in the group on which it operates. This does not include boundary atoms.

    -

    -default

    +

    +default

    on for coupling methods, off for post-processors off

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_internal_element_set.html b/doc/src/USER/atc/man_internal_element_set.html index 31bee57860..849e8f0671 100644 --- a/doc/src/USER/atc/man_internal_element_set.html +++ b/doc/src/USER/atc/man_internal_element_set.html @@ -7,42 +7,40 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC internal_element_set

    -syntax

    +

    fix_modify AtC internal_element_set

    +syntax

    fix_modify AtC internal_element_set <element-set-name>

    • <element-set-name> = name of element set defining internal region, or off
    -

    -examples

    +

    +examples

    fix_modify AtC internal_element_set myElementSet fix_modify AtC internal_element_set off

    -

    -description

    +

    +description

    Enables AtC to base the region for internal atoms to be an element set. If no ghost atoms are used, all the AtC atoms must be constrained to remain in this element set by the user, e.g., with walls. If boundary atoms are used in conjunction with Eulerian atom maps AtC will partition all atoms of a boundary or internal type to be of type internal if they are in the internal region or to be of type boundary otherwise.

    -

    -restrictions

    +

    +restrictions

    If boundary atoms are used in conjunction with Eulerian atom maps, the Eulerian reset frequency must be an integer multiple of the Lammps reneighbor frequency

    -

    -related

    +

    +related

    see atom_element_map_type and boundary

    -

    -default

    +

    +default

    off

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_internal_quadrature.html b/doc/src/USER/atc/man_internal_quadrature.html index 172187c298..7f10e17076 100644 --- a/doc/src/USER/atc/man_internal_quadrature.html +++ b/doc/src/USER/atc/man_internal_quadrature.html @@ -7,40 +7,38 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC internal_quadrature

    -syntax

    +

    fix_modify AtC internal_quadrature

    +syntax

    fix_modify atc internal_quadrature <on | off> [region]

    -

    -examples

    +

    +examples

    fix_modify atc internal_quadrature off

    -

    -description

    +

    +description

    Command to use or not use atomic quadrature on internal elements fully filled with atoms. By turning the internal quadrature off these elements do not contribute to the governing PDE and the fields at the internal nodes follow the weighted averages of the atomic data.

    -

    -optional

    +

    +optional

    Optional region tag specifies which finite element nodes will be treated as being within the MD region. This option is only valid with internal_quadrature off.

    -

    -restrictions

    -

    -related

    -

    -default

    +

    +restrictions

    +

    +related

    +

    +default

    on

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_kernel_function.html b/doc/src/USER/atc/man_kernel_function.html index 08ec827dec..92db590198 100644 --- a/doc/src/USER/atc/man_kernel_function.html +++ b/doc/src/USER/atc/man_kernel_function.html @@ -7,24 +7,22 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC kernel

    -syntax

    +

    fix_modify AtC kernel

    +syntax

    fix_modify AtC kernel <type> <parameters>

    • type (keyword) = step, cell, cubic_bar, cubic_cylinder, cubic_sphere, quartic_bar, quartic_cylinder, quartic_sphere
      @@ -40,21 +38,21 @@ syntax quartic_sphere = radius (double)
    -

    -examples

    +

    +examples

    fix_modify AtC kernel cell 1.0 1.0 1.0 fix_modify AtC kernel quartic_sphere 10.0

    -

    -description

    -

    -restrictions

    +

    +description

    +

    +restrictions

    Must be used with the hardy AtC fix
    For bar kernel types, half-width oriented along x-direction
    For cylinder kernel types, cylindrical axis is assumed to be in z-direction
    - ( see fix atc command )

    -

    -related

    -

    -default

    + ( see fix atc command )

    +

    +related

    +

    +default

    No default

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_localized_lambda.html b/doc/src/USER/atc/man_localized_lambda.html index 5dadb9d730..fd845d0a71 100644 --- a/doc/src/USER/atc/man_localized_lambda.html +++ b/doc/src/USER/atc/man_localized_lambda.html @@ -7,38 +7,36 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC control localized_lambda

    -syntax

    +

    fix_modify AtC control localized_lambda

    +syntax

    fix_modify AtC control localized_lambda <on|off>

    -

    -examples

    +

    +examples

    fix_modify atc control localized_lambda on

    -

    -description

    +

    +description

    Turns on localization algorithms for control algorithms to restrict the influence of FE coupling or boundary conditions to a region near the boundary of the MD region. Control algorithms will not affect atoms in elements not possessing faces on the boundary of the region. Flux-based control is localized via row-sum lumping while quantity control is done by solving a truncated matrix equation.

    -

    -restrictions

    -

    -related

    -

    -default

    +

    +restrictions

    +

    +related

    +

    +default

    Default is off.

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_lumped_lambda_solve.html b/doc/src/USER/atc/man_lumped_lambda_solve.html index bb3f8cfde8..ade780ddee 100644 --- a/doc/src/USER/atc/man_lumped_lambda_solve.html +++ b/doc/src/USER/atc/man_lumped_lambda_solve.html @@ -7,38 +7,36 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC control lumped_lambda_solve

    -syntax

    +

    fix_modify AtC control lumped_lambda_solve

    +syntax

    fix_modify AtC control lumped_lambda_solve <on|off>

    -

    -examples

    +

    +examples

    fix_modify atc control lumped_lambda_solve on

    -

    -description

    +

    +description

    Command to use or not use lumped matrix for lambda solve

    -

    -restrictions

    -

    -related

    -

    -default

    +

    +restrictions

    +

    +related

    +

    +default

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_mask_direction.html b/doc/src/USER/atc/man_mask_direction.html index 01ca9d192b..31c18b4f1f 100644 --- a/doc/src/USER/atc/man_mask_direction.html +++ b/doc/src/USER/atc/man_mask_direction.html @@ -7,38 +7,36 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC control mask_direction

    -syntax

    +

    fix_modify AtC control mask_direction

    +syntax

    fix_modify AtC control mask_direction <direction> <on|off>

    -

    -examples

    +

    +examples

    fix_modify atc control mask_direction 0 on

    -

    -description

    +

    +description

    Command to mask out certain dimensions from the atomic regulator

    -

    -restrictions

    -

    -related

    -

    -default

    +

    +restrictions

    +

    +related

    +

    +default

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_mass_matrix.html b/doc/src/USER/atc/man_mass_matrix.html index 5f543fc20c..140b745f09 100644 --- a/doc/src/USER/atc/man_mass_matrix.html +++ b/doc/src/USER/atc/man_mass_matrix.html @@ -7,41 +7,39 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC mass_matrix

    -syntax

    +

    fix_modify AtC mass_matrix

    +syntax

    fix_modify AtC mass_matrix <fe | md_fe>

    • <fe | md_fe> = activiate/deactiviate using the FE mass matrix in the MD region
    -

    -examples

    +

    +examples

    fix_modify atc mass_matrix fe

    -

    -description

    +

    +description

    Determines whether AtC uses the FE mass matrix based on Gaussian quadrature or based on atomic quadrature in the MD region. This is useful for fully overlapping simulations to improve efficiency.

    -

    -restrictions

    +

    +restrictions

    Should not be used unless the FE region is contained within the MD region, otherwise the method will be unstable and inaccurate

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    Default is off

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_material.html b/doc/src/USER/atc/man_material.html index 9867e90f77..c31ab4938d 100644 --- a/doc/src/USER/atc/man_material.html +++ b/doc/src/USER/atc/man_material.html @@ -7,39 +7,37 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC material

    -syntax

    +

    fix_modify AtC material

    +syntax

    fix_modify AtC material [elementset_name] [material_id]

    -

    -examples

    +

    +examples

    fix_modify AtC material gap_region 2

    -

    -description

    +

    +description

    Sets the material model in elementset_name to be of type material_id.

    -

    -restrictions

    +

    +restrictions

    The element set must already be created and the material must be specified in the material file given the the atc fix on construction

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    All elements default to the first material in the material file.

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_mesh_add_to_nodeset.html b/doc/src/USER/atc/man_mesh_add_to_nodeset.html index cf5ad52f60..25a5c2cdae 100644 --- a/doc/src/USER/atc/man_mesh_add_to_nodeset.html +++ b/doc/src/USER/atc/man_mesh_add_to_nodeset.html @@ -7,41 +7,39 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC mesh add_to_nodeset

    -syntax

    +

    fix_modify AtC mesh add_to_nodeset

    +syntax

    fix_modify AtC mesh add_to_nodeset <id> <xmin> <xmax> <ymin> <ymax> <zmin> <zmax>

    • <id> = id of FE nodeset to be added to
    • <xmin> <xmax> <ymin> <ymax> <zmin> <zmax> = coordinates of the bounding box that contains the desired nodes to be added
    -

    -examples

    +

    +examples

    fix_modify AtC mesh add_to_nodeset lbc -11.9 -11 -12 12 -12 12

    -

    -description

    +

    +description

    Command to add nodes to an already existing FE nodeset.

    -

    -restrictions

    -

    -related

    -

    -default

    +

    +restrictions

    +

    +related

    +

    +default

    Coordinates are assumed to be in lattice units.

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_mesh_create.html b/doc/src/USER/atc/man_mesh_create.html index efaf7f4307..a7ee112614 100644 --- a/doc/src/USER/atc/man_mesh_create.html +++ b/doc/src/USER/atc/man_mesh_create.html @@ -7,24 +7,22 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC mesh create

    -syntax

    +

    fix_modify AtC mesh create

    +syntax

    fix_modify AtC mesh create <nx> <ny> <nz> <region-id> <f|p> <f|p> <f|p>

      @@ -32,21 +30,21 @@ syntax
    • region-id = id of region that is to be meshed
    • f p p = periodicity flags for x, y, z
    -

    -examples

    +

    +examples

    fix_modify AtC mesh create 10 1 1 feRegion p p p

    -

    -description

    +

    +description

    Creates a uniform mesh in a rectangular region

    -

    -restrictions

    +

    +restrictions

    Creates only uniform rectangular grids in a rectangular region

    -

    -related

    +

    +related

    fix_modify AtC mesh quadrature

    -

    -default

    +

    +default

    When created, mesh defaults to gauss2 (2-point Gaussian) quadrature. Use "mesh quadrature" command to change quadrature style.

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_mesh_create_elementset.html b/doc/src/USER/atc/man_mesh_create_elementset.html index 51bdae4faa..2ac383a974 100644 --- a/doc/src/USER/atc/man_mesh_create_elementset.html +++ b/doc/src/USER/atc/man_mesh_create_elementset.html @@ -7,42 +7,40 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC mesh create_elementset

    -syntax

    +

    fix_modify AtC mesh create_elementset

    +syntax

    fix_modify AtC create_elementset <id> <xmin> <xmax> <ymin> <ymax> <zmin> <zmax>

    • <id> = id to assign to the collection of FE element
    • <xmin> <xmax> <ymin> <ymax> <zmin> <zmax> = coordinates of the bounding box that contains only the desired elements
    -

    -examples

    +

    +examples

    fix_modify AtC mesh create_elementset middle -4.1 4.1 -100 100 -100 1100

    -

    -description

    +

    +description

    Command to assign an id to a set of FE elements to be used subsequently in defining material and mesh-based operations.

    -

    -restrictions

    +

    +restrictions

    Only viable for rectangular grids.

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    Coordinates are assumed to be in lattice units.

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_mesh_create_faceset_box.html b/doc/src/USER/atc/man_mesh_create_faceset_box.html index 163a6b442c..e62a827a78 100644 --- a/doc/src/USER/atc/man_mesh_create_faceset_box.html +++ b/doc/src/USER/atc/man_mesh_create_faceset_box.html @@ -7,24 +7,22 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC mesh create_faceset box

    -syntax

    +

    fix_modify AtC mesh create_faceset box

    +syntax

    fix_modify AtC mesh create_faceset <id> box <xmin> <xmax> <ymin> <ymax> <zmin> <zmax> <in|out> [units]

    • <id> = id to assign to the collection of FE faces
      • @@ -32,19 +30,19 @@ syntax
    • <in|out> = "in" gives inner faces to the box, "out" gives the outer faces to the box
    • units = option to specify real as opposed to lattice units
    -

    -examples

    +

    +examples

    fix_modify AtC mesh create_faceset obndy box -4.0 4.0 -12 12 -12 12 out

    -

    -description

    +

    +description

    Command to assign an id to a set of FE faces.

    -

    -restrictions

    +

    +restrictions

    Only viable for rectangular grids.

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    The default options are units = lattice and the use of outer faces

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_mesh_create_faceset_plane.html b/doc/src/USER/atc/man_mesh_create_faceset_plane.html index 3ca1108d1a..b1969cb79d 100644 --- a/doc/src/USER/atc/man_mesh_create_faceset_plane.html +++ b/doc/src/USER/atc/man_mesh_create_faceset_plane.html @@ -7,24 +7,22 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC mesh create_faceset plane

    -syntax

    +

    fix_modify AtC mesh create_faceset plane

    +syntax

    fix_modify AtC mesh create_faceset <id> plane <x|y|z> <val1> <x|y|z> <lval2> <uval2> [units]

    • <id> = id to assign to the collection of FE faces
      • @@ -32,19 +30,19 @@ syntax
    • <val1>,<lval2>,<uval2> = plane is specified as the x|y|z=val1 plane bounded by the segments x|y|z = [lval2,uval2]
    • units = option to specify real as opposed to lattice units
    -

    -examples

    +

    +examples

    fix_modify AtC mesh create_faceset xyplane plane y 0 x -4 0

    -

    -description

    +

    +description

    Command to assign an id to a set of FE faces.

    -

    -restrictions

    +

    +restrictions

    Only viable for rectangular grids.

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    The default option is units = lattice.

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_mesh_create_nodeset.html b/doc/src/USER/atc/man_mesh_create_nodeset.html index 9d5d155654..39bfffd119 100644 --- a/doc/src/USER/atc/man_mesh_create_nodeset.html +++ b/doc/src/USER/atc/man_mesh_create_nodeset.html @@ -7,41 +7,39 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC mesh create_nodeset

    -syntax

    +

    fix_modify AtC mesh create_nodeset

    +syntax

    fix_modify AtC mesh create_nodeset <id> <xmin> <xmax> <ymin> <ymax> <zmin> <zmax>

    • <id> = id to assign to the collection of FE nodes
    • <xmin> <xmax> <ymin> <ymax> <zmin> <zmax> = coordinates of the bounding box that contains only the desired nodes
    -

    -examples

    +

    +examples

    fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -12 12 -12 12

    -

    -description

    +

    +description

    Command to assign an id to a set of FE nodes to be used subsequently in defining boundary conditions.

    -

    -restrictions

    -

    -related

    -

    -default

    +

    +restrictions

    +

    +related

    +

    +default

    Coordinates are assumed to be in lattice units.

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_mesh_delete_elements.html b/doc/src/USER/atc/man_mesh_delete_elements.html index cc269c8e65..60a2fe59a1 100644 --- a/doc/src/USER/atc/man_mesh_delete_elements.html +++ b/doc/src/USER/atc/man_mesh_delete_elements.html @@ -7,40 +7,38 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC mesh delete_elements

    -syntax

    +

    fix_modify AtC mesh delete_elements

    +syntax

    fix_modify AtC mesh delete_elements <element_set>

    • <element_set> = name of an element set
    -

    -examples

    +

    +examples

    fix_modify AtC delete_elements gap

    -

    -description

    +

    +description

    Deletes a group of elements from the mesh.

    -

    -restrictions

    -

    -related

    -

    -default

    +

    +restrictions

    +

    +related

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_mesh_nodeset_to_elementset.html b/doc/src/USER/atc/man_mesh_nodeset_to_elementset.html index 45d03fc986..d05429ebab 100644 --- a/doc/src/USER/atc/man_mesh_nodeset_to_elementset.html +++ b/doc/src/USER/atc/man_mesh_nodeset_to_elementset.html @@ -7,43 +7,41 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC mesh nodeset_to_elementset

    -syntax

    +

    fix_modify AtC mesh nodeset_to_elementset

    +syntax

    fix_modify AtC nodeset_to_elementset <nodeset_id> <elementset_id> <max/min>

    • <nodeset_id> = id of desired nodeset from which to create elementset
    • <elementset_id> = id to assign to the collection of FE element
    • <max/min> = flag to choose either the maximal or minimal elementset
    -

    -examples

    +

    +examples

    fix_modify AtC mesh nodeset_to_elementset myNodeset myElementset min

    -

    -description

    +

    +description

    Command to create an elementset from an existing nodeset. Either the minimal element set of elements with all nodes in the set, or maximal element set with all elements with at least one node in the set, can be created

    -

    -restrictions

    +

    +restrictions

    None.

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    Unless specified, the maximal element set is created

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_mesh_output.html b/doc/src/USER/atc/man_mesh_output.html index be1b4c194f..f768a29c41 100644 --- a/doc/src/USER/atc/man_mesh_output.html +++ b/doc/src/USER/atc/man_mesh_output.html @@ -7,39 +7,37 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC mesh output

    -syntax

    +

    fix_modify AtC mesh output

    +syntax

    fix_modify AtC mesh output <file_prefix>

    -

    -examples

    +

    +examples

    fix_modify AtC mesh output meshData

    -

    -description

    +

    +description

    Command to output mesh and associated data: nodesets, facesets, and elementsets. This data is only output once upon initialization since currently the mesh is static. Creates (binary, "gold" format) Ensight output of mesh data.

    -

    -restrictions

    +

    +restrictions

    none

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_mesh_quadrature.html b/doc/src/USER/atc/man_mesh_quadrature.html index d5291d99db..46487fdce7 100644 --- a/doc/src/USER/atc/man_mesh_quadrature.html +++ b/doc/src/USER/atc/man_mesh_quadrature.html @@ -7,41 +7,39 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC mesh quadrature

    -syntax

    +

    fix_modify AtC mesh quadrature

    +syntax

    fix_modify AtC mesh quadrature <quad>

    • quad = one of <nodal|gauss1|gauss2|gauss3|face> --- when a mesh is created it defaults to gauss2, use this call to change it after the fact
    -

    -examples

    +

    +examples

    fix_modify AtC mesh quadrature face

    -

    -description

    +

    +description

    (Re-)assigns the quadrature style for the existing mesh.

    -

    -restrictions

    -

    -related

    +

    +restrictions

    +

    +related

    fix_modify AtC mesh create

    -

    -default

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_mesh_read.html b/doc/src/USER/atc/man_mesh_read.html index a497a2ed04..e0571ccf88 100644 --- a/doc/src/USER/atc/man_mesh_read.html +++ b/doc/src/USER/atc/man_mesh_read.html @@ -7,42 +7,40 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC mesh read

    -syntax

    +

    fix_modify AtC mesh read

    +syntax

    fix_modify AtC mesh read <filename> <f|p> <f|p> <f|p>

    • filename = name of file containing mesh to be read
    • f p p = periodicity flags for x, y, z
    -

    -examples

    +

    +examples

    fix_modify AtC mesh read myComponent.mesh p p p
    fix_modify AtC mesh read myOtherComponent.exo

    -

    -description

    +

    +description

    Reads a mesh from a text or exodus file, and assigns periodic boundary conditions if needed.

    -

    -restrictions

    -

    -related

    -

    -default

    +

    +restrictions

    +

    +related

    +

    +default

    periodicity flags are false by default

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_mesh_write.html b/doc/src/USER/atc/man_mesh_write.html index 21754a1e68..756cf49922 100644 --- a/doc/src/USER/atc/man_mesh_write.html +++ b/doc/src/USER/atc/man_mesh_write.html @@ -7,41 +7,39 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC mesh write

    -syntax

    +

    fix_modify AtC mesh write

    +syntax

    fix_modify AtC mesh write <filename>

    • filename = name of file to write mesh
    -

    -examples

    +

    +examples

    fix_modify AtC mesh write myMesh.mesh

    -

    -description

    +

    +description

    Writes a mesh to a text file.

    -

    -restrictions

    -

    -related

    -

    -default

    +

    +restrictions

    +

    +related

    +

    +default

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_momentum_time_integration.html b/doc/src/USER/atc/man_momentum_time_integration.html index 3b987f70ef..60fbfcd888 100644 --- a/doc/src/USER/atc/man_momentum_time_integration.html +++ b/doc/src/USER/atc/man_momentum_time_integration.html @@ -7,24 +7,22 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC time_integration (momentum)

    -syntax

    +

    fix_modify AtC time_integration (momentum)

    +syntax

    fix_modify AtC time_integration <descriptor>

      @@ -33,24 +31,24 @@ syntax

    various time integration methods for the finite elements

    -

    -description

    +

    +description

    verlet - atomic velocity update with 2nd order Verlet, nodal temperature update with 2nd order Verlet, kinetostats based on controlling force
    fractional_step - atomic velocity update with 2nd order Verlet, mixed nodal momentum update, 2nd order Verlet for continuum and exact 2nd order Verlet for atomic contributions, kinetostats based on controlling discrete momentum changes
    gear - atomic velocity update with 2nd order Verlet, nodal temperature update with 3rd or 4th order Gear, kinetostats based on controlling power

    -

    -examples

    +

    +examples

    fix_modify atc time_integration verlet
    fix_modify atc time_integration fractional_step

    -

    -description

    -

    -related

    -

    see fix atc command

    -

    -default

    +

    +description

    +

    +related

    +

    see fix atc command

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_output.html b/doc/src/USER/atc/man_output.html index 3129ff30c9..aec1d5d55a 100644 --- a/doc/src/USER/atc/man_output.html +++ b/doc/src/USER/atc/man_output.html @@ -7,24 +7,22 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC output

    -syntax

    +

    fix_modify AtC output

    +syntax

    fix_modify AtC output <filename_prefix> <frequency> [text | full_text | binary | vector_components | tensor_components ] fix_modify AtC output index [step | time ]

    • filename_prefix (string) = prefix for data files
      • @@ -37,23 +35,23 @@ syntax tensor_components = outputs tensor as scalar components (use this for Paraview)
    -

    -examples

    +

    +examples

    fix_modify AtC output heatFE 100
    fix_modify AtC output hardyFE 1 text tensor_components
    fix_modify AtC output hardyFE 10 text binary tensor_components
    fix_modify AtC output index step

    -

    -description

    +

    +description

    Creates text and/or binary (Ensight, "gold" format) output of nodal/mesh data which is transfer/physics specific. Output indexed by step or time is possible.

    -

    -restrictions

    -

    -related

    -

    see fix atc command

    -

    -default

    +

    +restrictions

    +

    +related

    +

    see fix atc command

    +

    +default

    no default format output indexed by time

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_output_elementset.html b/doc/src/USER/atc/man_output_elementset.html index be259388ba..54079027c5 100644 --- a/doc/src/USER/atc/man_output_elementset.html +++ b/doc/src/USER/atc/man_output_elementset.html @@ -7,44 +7,42 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC output elementset

    -syntax

    +

    fix_modify AtC output elementset

    +syntax

    fix_modify AtC output volume_integral <eset_name> <field> {`

    • set_name (string) = name of elementset to be integrated over
    • fieldname (string) = name of field to integrate csum = creates nodal sum over nodes in specified nodeset
    -

    -examples

    +

    +examples

    fix_modify AtC output eset1 mass_density

    -

    -description

    +

    +description

    Performs volume integration of specified field over elementset and outputs resulting variable values to GLOBALS file.

    -

    -restrictions

    -

    -related

    -

    see fix atc command

    -

    -default

    +

    +restrictions

    +

    +related

    +

    see fix atc command

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_output_nodeset.html b/doc/src/USER/atc/man_output_nodeset.html index db76c8008e..2fc6e02681 100644 --- a/doc/src/USER/atc/man_output_nodeset.html +++ b/doc/src/USER/atc/man_output_nodeset.html @@ -7,24 +7,22 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC output nodeset

    -syntax

    +

    fix_modify AtC output nodeset

    +syntax

    fix_modify AtC output nodeset <nodeset_name> <operation>

    • nodeset_name (string) = name of nodeset to be operated on
      • @@ -32,20 +30,20 @@ syntax sum = creates nodal sum over nodes in specified nodeset
    -

    -examples

    +

    +examples

    fix_modify AtC output nodeset nset1 sum

    -

    -description

    +

    +description

    Performs operation over the nodes belonging to specified nodeset and outputs resulting variable values to GLOBALS file.

    -

    -restrictions

    -

    -related

    -

    see fix atc command

    -

    -default

    +

    +restrictions

    +

    +related

    +

    see fix atc command

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_pair_interactions.html b/doc/src/USER/atc/man_pair_interactions.html index d46dcb1234..2cb2cb6113 100644 --- a/doc/src/USER/atc/man_pair_interactions.html +++ b/doc/src/USER/atc/man_pair_interactions.html @@ -7,40 +7,38 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC pair_interactions/bond_interactions

    -syntax

    +

    fix_modify AtC pair_interactions/bond_interactions

    +syntax

    fix_modify AtC pair_interactions <on|off>
    fix_modify AtC bond_interactions <on|off>

    -

    -examples

    +

    +examples

    fix_modify AtC bond_interactions on

    -

    -description

    +

    +description

    include bonds and/or pairs in the stress and heat flux computations

    -

    -restrictions

    -

    -related

    -

    -default

    +

    +restrictions

    +

    +related

    +

    +default

    pair interactions: on, bond interactions: off

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_poisson_solver.html b/doc/src/USER/atc/man_poisson_solver.html index d69d74db1a..b6fabbb27c 100644 --- a/doc/src/USER/atc/man_poisson_solver.html +++ b/doc/src/USER/atc/man_poisson_solver.html @@ -7,43 +7,41 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC poisson_solver

    -syntax

    +

    fix_modify AtC poisson_solver

    +syntax

    fix_modify AtC poisson_solver mesh create <nx> <ny> <nz> <region-id> <f|p> <f|p> <f|p>

    • nx ny nz = number of elements in x, y, z
    • region-id = id of region that is to be meshed
    • f p p = perioidicity flags for x, y, z
    -

    -examples

    +

    +examples

    fix_modify AtC poisson_solver mesh create 10 1 1 feRegion p p p

    -

    -description

    +

    +description

    Creates a uniform mesh in a rectangular region

    -

    -restrictions

    +

    +restrictions

    creates only uniform rectangular grids in a rectangular region

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_read_restart.html b/doc/src/USER/atc/man_read_restart.html index 96168fccc7..5fc21282f6 100644 --- a/doc/src/USER/atc/man_read_restart.html +++ b/doc/src/USER/atc/man_read_restart.html @@ -7,41 +7,39 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC read_restart

    -syntax

    +

    fix_modify AtC read_restart

    +syntax

    fix_modify AtC read_restart [file_name]

    -

    -examples

    +

    +examples

    fix_modify AtC read_restart ATC_state

    -

    -description

    +

    +description

    Reads the current state of the fields from a named text-based restart file.

    -

    -restrictions

    +

    +restrictions

    The restart file only contains fields and their time derivatives. The reference positions of the atoms and the commands that initialize the fix are not saved e.g. an identical mesh containing the same atoms will have to be recreated.

    -

    -related

    +

    +related

    see write_restart fix_modify AtC write_restart

    -

    -default

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_remove_molecule.html b/doc/src/USER/atc/man_remove_molecule.html index 054291efda..e6ad418de6 100644 --- a/doc/src/USER/atc/man_remove_molecule.html +++ b/doc/src/USER/atc/man_remove_molecule.html @@ -7,44 +7,42 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC remove_molecule

    -syntax

    +

    fix_modify AtC remove_molecule

    +syntax

    fix_modify_AtC remove_molecule <TAG>

    • <TAG> = tag for tracking a molecule type
    -

    -examples

    +

    +examples

    fix_modify AtC remove_molecule water

    -

    -description

    +

    +description

    Removes tag designated for tracking a specified set of molecules.

    -

    -restrictions

    -

    -related

    -

    -default

    +

    +restrictions

    +

    +related

    +

    +default

    No defaults for this command.

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_remove_source.html b/doc/src/USER/atc/man_remove_source.html index d1d249eb76..acea7a5607 100644 --- a/doc/src/USER/atc/man_remove_source.html +++ b/doc/src/USER/atc/man_remove_source.html @@ -7,43 +7,41 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC remove_source

    -syntax

    +

    fix_modify AtC remove_source

    +syntax

    fix_modify AtC remove_source <field> <element_set>

    • <field> = field name valid for type of physics
    • <element_set> = name of set of elements
    -

    -examples

    +

    +examples

    fix_modify atc remove_source temperature groupNAME

    -

    -description

    +

    +description

    Remove a domain source.

    -

    -restrictions

    +

    +restrictions

    keyword 'all' reserved in element_set name

    -

    -related

    +

    +related

    see fix_modify AtC source

    -

    -default

    +

    +default

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_remove_species.html b/doc/src/USER/atc/man_remove_species.html index ba94a52658..561364518f 100644 --- a/doc/src/USER/atc/man_remove_species.html +++ b/doc/src/USER/atc/man_remove_species.html @@ -7,44 +7,42 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC remove_species

    -syntax

    +

    fix_modify AtC remove_species

    +syntax

    fix_modify_AtC delete_species <TAG>

    • <TAG> = tag for tracking a species
    -

    -examples

    +

    +examples

    fix_modify AtC remove_species gold

    -

    -description

    +

    +description

    Removes tag designated for tracking a specified species.

    -

    -restrictions

    -

    -related

    -

    -default

    +

    +restrictions

    +

    +related

    +

    +default

    No defaults for this command.

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_reset_atomic_reference_positions.html b/doc/src/USER/atc/man_reset_atomic_reference_positions.html index cb82f61bbb..88e6748001 100644 --- a/doc/src/USER/atc/man_reset_atomic_reference_positions.html +++ b/doc/src/USER/atc/man_reset_atomic_reference_positions.html @@ -7,39 +7,37 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC reset_atomic_reference_positions

    -syntax

    +

    fix_modify AtC reset_atomic_reference_positions

    +syntax

    fix_modify AtC reset_atomic_reference_positions

    -

    -examples

    +

    +examples

    fix_modify atc reset_atomic_reference_positions

    -

    -description

    +

    +description

    Resets the atomic positions ATC uses to perform point to field operations. In can be used to use perfect lattice sites in ATC but a thermalized or deformed lattice in LAMMPS.

    -

    -restrictions

    +

    +restrictions

    -

    -related

    +

    +related

    -

    -default

    +

    +default

    Default is off

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_reset_time.html b/doc/src/USER/atc/man_reset_time.html index 35d75ccb97..a6429bf6d6 100644 --- a/doc/src/USER/atc/man_reset_time.html +++ b/doc/src/USER/atc/man_reset_time.html @@ -7,55 +7,53 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC reset_time

    -syntax

    +

    fix_modify AtC reset_time

    +syntax

    fix_modify AtC reset_time

    -

    -examples

    +

    +examples

    fix_modify atc reset_time 0.0

    -

    -description

    +

    +description

    Resets the simulation time counter.

    -

    -restrictions

    -

    -related

    -

    -default

    -

    -syntax

    +

    +restrictions

    +

    +related

    +

    +default

    +

    +syntax

    fix_modify AtC kernel_bandwidth

    -

    -examples

    +

    +examples

    fix_modify atc reset_time 8

    -

    -description

    +

    +description

    Sets a maximum parallel bandwidth for the kernel functions during parallel communication. If the command is not issued, the default will be to assume the bandwidth of the kernel matrix corresponds to the number of sampling locations.

    -

    -restrictions

    +

    +restrictions

    Only is used if kernel functions are being used.

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    Number of sample locations.

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_sample_frequency.html b/doc/src/USER/atc/man_sample_frequency.html index 13f468b222..4e48c4bb29 100644 --- a/doc/src/USER/atc/man_sample_frequency.html +++ b/doc/src/USER/atc/man_sample_frequency.html @@ -7,42 +7,40 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC sample_frequency

    -syntax

    +

    fix_modify AtC sample_frequency

    +syntax

    fix_modify AtC sample_frequency [freq]

    • freq (int) : frequency to sample field in number of steps
    -

    -examples

    +

    +examples

    fix_modify AtC sample_frequency 10

    -

    -description

    +

    +description

    Specifies a frequency at which fields are computed for the case where time filters are being applied.

    -

    -restrictions

    -

    Must be used with the hardy/field AtC fix ( see fix atc command ) and is only relevant when time filters are being used.

    -

    -related

    +

    +restrictions

    +

    Must be used with the hardy/field AtC fix ( see fix atc command ) and is only relevant when time filters are being used.

    +

    +related

    -

    -default

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_set.html b/doc/src/USER/atc/man_set.html index d104e535b6..cf775c9b36 100644 --- a/doc/src/USER/atc/man_set.html +++ b/doc/src/USER/atc/man_set.html @@ -7,46 +7,44 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC set

    -syntax

    +

    fix_modify AtC set

    +syntax

    fix_modify AtC set reference_potential_energy <value_or_filename(optional)>

    • value (double) : optional user specified zero point for PE in native LAMMPS energy units
    • filename (string) : optional user specified string for file of nodal PE values to be read-in
    -

    -examples

    +

    +examples

    fix_modify AtC set reference_potential_energy
    fix_modify AtC set reference_potential_energy -0.05
    fix_modify AtC set reference_potential_energy myPEvalues

    -

    -description

    +

    +description

    Used to set various quantities for the post-processing algorithms. It sets the zero point for the potential energy density using the value provided for all nodes, or from the current configuration of the lattice if no value is provided, or values provided within the specified filename.

    -

    -restrictions

    -

    Must be used with the hardy/field type of AtC fix ( see fix atc command )

    -

    -related

    -

    -default

    +

    +restrictions

    +

    Must be used with the hardy/field type of AtC fix ( see fix atc command )

    +

    +related

    +

    +default

    Defaults to lammps zero point i.e. isolated atoms

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_source.html b/doc/src/USER/atc/man_source.html index 833b2a866f..c7239f2c41 100644 --- a/doc/src/USER/atc/man_source.html +++ b/doc/src/USER/atc/man_source.html @@ -7,43 +7,41 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC source

    -syntax

    +

    fix_modify AtC source

    +syntax

    fix_modify AtC source <field> <element_set> <value | function>

    • <field> = field name valid for type of physics
    • <element_set> = name of set of elements
    -

    -examples

    +

    +examples

    fix_modify atc source temperature middle temporal_ramp 10. 0.

    -

    -description

    +

    +description

    Add domain sources to the mesh. The units are consistent with LAMMPS's units for mass, length and time and are defined by the PDE being solved, e.g. for thermal transfer the balance equation is for energy and source is energy per time.

    -

    -restrictions

    +

    +restrictions

    keyword 'all' reserved in element_set name

    -

    -related

    +

    +related

    see fix_modify AtC remove_source

    -

    -default

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_source_integration.html b/doc/src/USER/atc/man_source_integration.html index 70f62d2e57..3f43340af8 100644 --- a/doc/src/USER/atc/man_source_integration.html +++ b/doc/src/USER/atc/man_source_integration.html @@ -7,36 +7,34 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC source_integration

    -syntax

    +

    fix_modify AtC source_integration

    +syntax

    fix_modify AtC source_integration < fe | atom>

    -

    -examples

    +

    +examples

    fix_modify atc source_integration atom

    -

    -description

    -

    -restrictions

    -

    -related

    -

    -default

    +

    +description

    +

    +restrictions

    +

    +related

    +

    +default

    Default is fe

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_temperature_definition.html b/doc/src/USER/atc/man_temperature_definition.html index f4fb21471c..a07ba29cab 100644 --- a/doc/src/USER/atc/man_temperature_definition.html +++ b/doc/src/USER/atc/man_temperature_definition.html @@ -7,37 +7,35 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC temperature_definition

    -syntax

    +

    fix_modify AtC temperature_definition

    +syntax

    fix_modify AtC temperature_definition <kinetic|total>

    -

    -examples

    +

    +examples

    fix_modify atc temperature_definition kinetic

    -

    -description

    +

    +description

    Change the definition for the atomic temperature used to create the finite element temperature. The kinetic option is based only on the kinetic energy of the atoms while the total option uses the total energy (kinetic + potential) of an atom.

    -

    -restrictions

    +

    +restrictions

    This command is only valid when using thermal coupling. Also, while not a formal restriction, the user should ensure that associating a potential energy with each atom makes physical sense for the total option to be meaningful.

    -

    -default

    +

    +default

    kinetic

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_thermal_time_integration.html b/doc/src/USER/atc/man_thermal_time_integration.html index c2f636134f..fe293138be 100644 --- a/doc/src/USER/atc/man_thermal_time_integration.html +++ b/doc/src/USER/atc/man_thermal_time_integration.html @@ -7,24 +7,22 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC time_integration (thermal)

    -syntax

    +

    fix_modify AtC time_integration (thermal)

    +syntax

    fix_modify AtC time_integration <descriptor>

      @@ -33,23 +31,23 @@ syntax

    various time integration methods for the finite elements

    -

    -description

    +

    +description

    gear - atomic velocity update with 2nd order Verlet, nodal temperature update with 3rd or 4th order Gear, thermostats based on controlling power
    fractional_step - atomic velocity update with 2nd order Verlet, mixed nodal temperature update, 3/4 Gear for continuum and 2 Verlet for atomic contributions, thermostats based on controlling discrete energy changes

    -

    -examples

    +

    +examples

    fix_modify atc time_integration gear
    fix_modify atc time_integration fractional_step

    -

    -description

    -

    -related

    -

    see fix atc command

    -

    -default

    +

    +description

    +

    +related

    +

    see fix atc command

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_time_filter.html b/doc/src/USER/atc/man_time_filter.html index ec70fed871..732eaa3a36 100644 --- a/doc/src/USER/atc/man_time_filter.html +++ b/doc/src/USER/atc/man_time_filter.html @@ -7,24 +7,22 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC filter

    -syntax

    +

    fix_modify AtC filter

    +syntax

    fix_modify AtC filter <on | off | equilibrate>

      @@ -32,22 +30,22 @@ syntax
    • equilibrate = runs dynamics without filtering but initializes filtered quantities
    -

    -examples

    +

    +examples

    fix_modify atc transfer filter on

    -

    -description

    +

    +description

    Filters the MD dynamics to construct a more appropriate continuous field. Equilibrating first filters the time derivatives without changing the dynamics to provide a better initial condition to the filtered dynamics

    -

    -restrictions

    +

    +restrictions

    only for be used with specific transfers: thermal, two_temperature

    -

    -related

    +

    +related

    fix_modify AtC filter scale
    fix_modify AtC equilibrium_start

    -

    -default

    +

    +default

    off

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_track_displacement.html b/doc/src/USER/atc/man_track_displacement.html index 8f729cffe3..f5410816d7 100644 --- a/doc/src/USER/atc/man_track_displacement.html +++ b/doc/src/USER/atc/man_track_displacement.html @@ -7,38 +7,36 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC track_displacement

    -syntax

    +

    fix_modify AtC track_displacement

    +syntax

    fix_modify AtC track_displacement <on/off>

    -

    -examples

    +

    +examples

    fix_modify atc track_displacement on

    -

    -description

    +

    +description

    Determines whether displacement is tracked or not. For solids problems this is a useful quantity, but for fluids it is not relevant.

    -

    -restrictions

    +

    +restrictions

    Some constitutive models require the displacement field

    -

    -default

    +

    +default

    on

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_unfix_flux.html b/doc/src/USER/atc/man_unfix_flux.html index b2a19a7fd0..95e1f4be5a 100644 --- a/doc/src/USER/atc/man_unfix_flux.html +++ b/doc/src/USER/atc/man_unfix_flux.html @@ -7,43 +7,41 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC unfix_flux

    -syntax

    +

    fix_modify AtC unfix_flux

    +syntax

    fix_modify AtC fix_flux <field> <face_set> <value | function>

    • <field> = field name valid for type of physics, temperature | electron_temperature
    • <face_set> = name of set of element faces
    -

    -examples

    +

    +examples

    fix_modify atc unfix_flux temperature faceSet

    -

    -description

    +

    +description

    Command for removing prescribed normal fluxes e.g. heat_flux, stress.

    -

    -restrictions

    -

    -related

    +

    +restrictions

    +

    +related

    see fix_modify AtC unfix_flux

    -

    -default

    +

    +default

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_unfix_nodes.html b/doc/src/USER/atc/man_unfix_nodes.html index 498d549f9e..78495c928a 100644 --- a/doc/src/USER/atc/man_unfix_nodes.html +++ b/doc/src/USER/atc/man_unfix_nodes.html @@ -7,43 +7,41 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC unfix

    -syntax

    +

    fix_modify AtC unfix

    +syntax

    fix_modify AtC unfix <field> <nodeset>

    • <field> = field name valid for type of physics
    • <nodeset> = name of set of nodes
    -

    -examples

    +

    +examples

    fix_modify AtC unfix temperature groupNAME

    -

    -description

    +

    +description

    Removes constraint on field values for specified nodes.

    -

    -restrictions

    +

    +restrictions

    keyword 'all' reserved in nodeset name

    -

    -related

    +

    +related

    see fix_modify AtC fix

    -

    -default

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_write_atom_weights.html b/doc/src/USER/atc/man_write_atom_weights.html index 939506a28e..8a0e5b62a8 100644 --- a/doc/src/USER/atc/man_write_atom_weights.html +++ b/doc/src/USER/atc/man_write_atom_weights.html @@ -7,24 +7,22 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC write_atom_weights

    -syntax

    +

    fix_modify AtC write_atom_weights

    +syntax

    fix_modify AtC write_atom_weights <filename> <frequency>

    • <filename> = name of file that atomic weights are written to
      @@ -32,19 +30,19 @@ syntax
    • <frequency> = how often writes will occur
    -

    -examples

    +

    +examples

    fix_modify atc write_atom_weights atm_wt_file.txt 10

    -

    -description

    +

    +description

    Command for writing the values of atomic weights to a specified file.

    -

    -restrictions

    -

    -related

    -

    -default

    +

    +restrictions

    +

    +related

    +

    +default

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_write_restart.html b/doc/src/USER/atc/man_write_restart.html index 6ea350d5e8..6dca57673b 100644 --- a/doc/src/USER/atc/man_write_restart.html +++ b/doc/src/USER/atc/man_write_restart.html @@ -7,41 +7,39 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC write_restart

    -syntax

    +

    fix_modify AtC write_restart

    +syntax

    fix_modify AtC write_restart [file_name]

    -

    -examples

    +

    +examples

    fix_modify AtC write_restart restart.mydata

    -

    -description

    +

    +description

    Dumps the current state of the fields to a named text-based restart file. This done when the command is invoked and not repeated, unlike the similar lammps command.

    -

    -restrictions

    +

    +restrictions

    The restart file only contains fields and their time derivatives. The reference positions of the atoms and the commands that initialize the fix are not saved e.g. an identical mesh containing the same atoms will have to be recreated.

    -

    -related

    +

    +related

    see read_restart fix_modify AtC read_restart

    -

    -default

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/accelerate_intel.txt b/doc/src/accelerate_intel.txt index aaa38d7de2..71f5185b15 100644 --- a/doc/src/accelerate_intel.txt +++ b/doc/src/accelerate_intel.txt @@ -78,7 +78,7 @@ order of operations compared to LAMMPS without acceleration: Neighbor lists can be created in a different order :ulb,l Bins used for sorting atoms can be oriented differently :l The default stencil order for PPPM is 7. By default, LAMMPS will -calculate other PPPM parameters to fit the desired acuracy with +calculate other PPPM parameters to fit the desired accuracy with this order :l The {newton} setting applies to all atoms, not just atoms shared between MPI tasks :l diff --git a/doc/src/accelerate_kokkos.txt b/doc/src/accelerate_kokkos.txt index 2b07ed035f..0c9178d6e4 100644 --- a/doc/src/accelerate_kokkos.txt +++ b/doc/src/accelerate_kokkos.txt @@ -11,336 +11,346 @@ 5.3.3 KOKKOS package :h5 -The KOKKOS package was developed primarily by Christian Trott (Sandia) -with contributions of various styles by others, including Sikandar -Mashayak (UIUC), Stan Moore (Sandia), and Ray Shan (Sandia). The -underlying Kokkos library was written primarily by Carter Edwards, +Kokkos is a templated C++ library that provides abstractions to allow +a single implementation of an application kernel (e.g. a pair style) to run efficiently on +different kinds of hardware, such as GPUs, Intel Xeon Phis, or many-core +CPUs. Kokkos maps the C++ kernel onto different backend languages such as CUDA, OpenMP, or Pthreads. +The Kokkos library also provides data abstractions to adjust (at +compile time) the memory layout of data structures like 2d and +3d arrays to optimize performance on different hardware. For more information on Kokkos, see +"Github"_https://github.com/kokkos/kokkos. Kokkos is part of +"Trilinos"_http://trilinos.sandia.gov/packages/kokkos. The Kokkos library was written primarily by Carter Edwards, Christian Trott, and Dan Sunderland (all Sandia). -The KOKKOS package contains versions of pair, fix, and atom styles +The LAMMPS KOKKOS package contains versions of pair, fix, and atom styles that use data structures and macros provided by the Kokkos library, -which is included with LAMMPS in lib/kokkos. - -The Kokkos library is part of -"Trilinos"_http://trilinos.sandia.gov/packages/kokkos and can also be -downloaded from "Github"_https://github.com/kokkos/kokkos. Kokkos is a -templated C++ library that provides two key abstractions for an -application like LAMMPS. First, it allows a single implementation of -an application kernel (e.g. a pair style) to run efficiently on -different kinds of hardware, such as a GPU, Intel Phi, or many-core -CPU. - -The Kokkos library also provides data abstractions to adjust (at -compile time) the memory layout of basic data structures like 2d and -3d arrays and allow the transparent utilization of special hardware -load and store operations. Such data structures are used in LAMMPS to -store atom coordinates or forces or neighbor lists. The layout is -chosen to optimize performance on different platforms. Again this -functionality is hidden from the developer, and does not affect how -the kernel is coded. - -These abstractions are set at build time, when LAMMPS is compiled with -the KOKKOS package installed. All Kokkos operations occur within the -context of an individual MPI task running on a single node of the -machine. The total number of MPI tasks used by LAMMPS (one or -multiple per compute node) is set in the usual manner via the mpirun -or mpiexec commands, and is independent of Kokkos. +which is included with LAMMPS in /lib/kokkos. The KOKKOS package was developed primarily by Christian Trott (Sandia) +and Stan Moore (Sandia) with contributions of various styles by others, including Sikandar +Mashayak (UIUC), Ray Shan (Sandia), and Dan Ibanez (Sandia). For more information on developing using Kokkos abstractions +see the Kokkos programmers' guide at /lib/kokkos/doc/Kokkos_PG.pdf. Kokkos currently provides support for 3 modes of execution (per MPI -task). These are OpenMP (for many-core CPUs), Cuda (for NVIDIA GPUs), -and OpenMP (for Intel Phi). Note that the KOKKOS package supports -running on the Phi in native mode, not offload mode like the -USER-INTEL package supports. You choose the mode at build time to +task). These are Serial (MPI-only for CPUs and Intel Phi), OpenMP (threading +for many-core CPUs and Intel Phi), and CUDA (for NVIDIA GPUs). You choose the mode at build time to produce an executable compatible with specific hardware. -Here is a quick overview of how to use the KOKKOS package -for CPU acceleration, assuming one or more 16-core nodes. -More details follow. - -use a C++11 compatible compiler -make yes-kokkos -make mpi KOKKOS_DEVICES=OpenMP # build with the KOKKOS package -make kokkos_omp # or Makefile.kokkos_omp already has variable set :pre - -mpirun -np 16 lmp_mpi -k on -sf kk -in in.lj # 1 node, 16 MPI tasks/node, no threads -mpirun -np 2 -ppn 1 lmp_mpi -k on t 16 -sf kk -in in.lj # 2 nodes, 1 MPI task/node, 16 threads/task -mpirun -np 2 lmp_mpi -k on t 8 -sf kk -in in.lj # 1 node, 2 MPI tasks/node, 8 threads/task -mpirun -np 32 -ppn 4 lmp_mpi -k on t 4 -sf kk -in in.lj # 8 nodes, 4 MPI tasks/node, 4 threads/task :pre - -specify variables and settings in your Makefile.machine that enable OpenMP, GPU, or Phi support -include the KOKKOS package and build LAMMPS -enable the KOKKOS package and its hardware options via the "-k on" command-line switch use KOKKOS styles in your input script :ul - -Here is a quick overview of how to use the KOKKOS package for GPUs, -assuming one or more nodes, each with 16 cores and a GPU. More -details follow. - -discuss use of NVCC, which Makefiles to examine - -use a C++11 compatible compiler -KOKKOS_DEVICES = Cuda, OpenMP -KOKKOS_ARCH = Kepler35 -make yes-kokkos -make machine :pre - -mpirun -np 1 lmp_cuda -k on t 6 -sf kk -in in.lj # one MPI task, 6 threads on CPU -mpirun -np 4 -ppn 1 lmp_cuda -k on t 6 -sf kk -in in.lj # ditto on 4 nodes :pre - -mpirun -np 2 lmp_cuda -k on t 8 g 2 -sf kk -in in.lj # two MPI tasks, 8 threads per CPU -mpirun -np 32 -ppn 2 lmp_cuda -k on t 8 g 2 -sf kk -in in.lj # ditto on 16 nodes :pre - -Here is a quick overview of how to use the KOKKOS package -for the Intel Phi: - -use a C++11 compatible compiler -KOKKOS_DEVICES = OpenMP -KOKKOS_ARCH = KNC -make yes-kokkos -make machine :pre - -host=MIC, Intel Phi with 61 cores (240 threads/phi via 4x hardware threading): -mpirun -np 1 lmp_g++ -k on t 240 -sf kk -in in.lj # 1 MPI task on 1 Phi, 1*240 = 240 -mpirun -np 30 lmp_g++ -k on t 8 -sf kk -in in.lj # 30 MPI tasks on 1 Phi, 30*8 = 240 -mpirun -np 12 lmp_g++ -k on t 20 -sf kk -in in.lj # 12 MPI tasks on 1 Phi, 12*20 = 240 -mpirun -np 96 -ppn 12 lmp_g++ -k on t 20 -sf kk -in in.lj # ditto on 8 Phis :pre - -[Required hardware/software:] - -Kokkos support within LAMMPS must be built with a C++11 compatible -compiler. If using gcc, version 4.7.2 or later is required. - -To build with Kokkos support for CPUs, your compiler must support the -OpenMP interface. You should have one or more multi-core CPUs so that -multiple threads can be launched by each MPI task running on a CPU. - -To build with Kokkos support for NVIDIA GPUs, NVIDIA CUDA software -version 7.5 or later must be installed on your system. See the -discussion for the "GPU"_accelerate_gpu.html package for details of -how to check and do this. - -NOTE: For good performance of the KOKKOS package on GPUs, you must -have Kepler generation GPUs (or later). The Kokkos library exploits -texture cache options not supported by Telsa generation GPUs (or -older). - -To build with Kokkos support for Intel Xeon Phi coprocessors, your -sysmte must be configured to use them in "native" mode, not "offload" -mode like the USER-INTEL package supports. - [Building LAMMPS with the KOKKOS package:] -You must choose at build time whether to build for CPUs (OpenMP), -GPUs, or Phi. +NOTE: Kokkos support within LAMMPS must be built with a C++11 compatible +compiler. This means GCC version 4.7.2 or later, Intel 14.0.4 or later, or +Clang 3.5.2 or later is required. -You can do any of these in one line, using the suitable make command -line flags as described in "Section 4"_Section_packages.html of the -manual. If run from the src directory, these -commands will create src/lmp_kokkos_omp, lmp_kokkos_cuda_mpi, and -lmp_kokkos_phi. Note that the OMP and PHI options use -src/MAKE/Makefile.mpi as the starting Makefile.machine. The CUDA -option uses src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi. +The recommended method of building the KOKKOS package is to start with the provided Kokkos +Makefiles in /src/MAKE/OPTIONS/. You may need to modify the KOKKOS_ARCH variable in the Makefile +to match your specific hardware. For example: -The latter two steps can be done using the "-k on", "-pk kokkos" and -"-sf kk" "command-line switches"_Section_start.html#start_6 -respectively. Or the effect of the "-pk" or "-sf" switches can be -duplicated by adding the "package kokkos"_package.html or "suffix -kk"_suffix.html commands respectively to your input script. +for Sandy Bridge CPUs, set KOKKOS_ARCH=SNB +for Broadwell CPUs, set KOKKOS_ARCH=BWD +for K80 GPUs, set KOKKOS_ARCH=Kepler37 +for P100 GPUs and Power8 CPUs, set KOKKOS_ARCH=Pascal60,Power8 :ul +See the [Advanced Kokkos Options] section below for a listing of all KOKKOS_ARCH options. -Or you can follow these steps: +[Compile for CPU-only (MPI only, no threading):] -CPU-only (run all-MPI or with OpenMP threading): - -cd lammps/src -make yes-kokkos -make kokkos_omp :pre - -CPU-only (only MPI, no threading): +use a C++11 compatible compiler and set KOKKOS_ARCH variable in +/src/MAKE/OPTIONS/Makefile.kokkos_mpi_only as described above. Then do the +following: cd lammps/src make yes-kokkos make kokkos_mpi_only :pre -Intel Xeon Phi (Intel Compiler, Intel MPI): +[Compile for CPU-only (MPI plus OpenMP threading):] + +NOTE: To build with Kokkos support for OpenMP threading, your compiler must support the +OpenMP interface. You should have one or more multi-core CPUs so that +multiple threads can be launched by each MPI task running on a CPU. + +use a C++11 compatible compiler and set KOKKOS_ARCH variable in +/src/MAKE/OPTIONS/Makefile.kokkos_omp as described above. Then do the +following: + +cd lammps/src +make yes-kokkos +make kokkos_omp :pre + +[Compile for Intel KNL Xeon Phi (Intel Compiler, OpenMPI):] + +use a C++11 compatible compiler and do the following: cd lammps/src make yes-kokkos make kokkos_phi :pre -CPUs and GPUs (with MPICH or OpenMPI): +[Compile for CPUs and GPUs (with OpenMPI or MPICH):] + +NOTE: To build with Kokkos support for NVIDIA GPUs, NVIDIA CUDA software +version 7.5 or later must be installed on your system. See the +discussion for the "GPU"_accelerate_gpu.html package for details of +how to check and do this. + +use a C++11 compatible compiler and set KOKKOS_ARCH variable in +/src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi for both GPU and CPU as described +above. Then do the following: cd lammps/src make yes-kokkos make kokkos_cuda_mpi :pre -These examples set the KOKKOS-specific OMP, MIC, CUDA variables on the -make command line which requires a GNU-compatible make command. Try +[Alternative Methods of Compiling:] + +Alternatively, the KOKKOS package can be built by specifying Kokkos variables +on the make command line. For example: + +make mpi KOKKOS_DEVICES=OpenMP KOKKOS_ARCH=SNB # set the KOKKOS_DEVICES and KOKKOS_ARCH variable explicitly +make kokkos_cuda_mpi KOKKOS_ARCH=Pascal60,Power8 # set the KOKKOS_ARCH variable explicitly :pre + +Setting the KOKKOS_DEVICES and KOKKOS_ARCH variables on the +make command line requires a GNU-compatible make command. Try "gmake" if your system's standard make complains. NOTE: If you build using make line variables and re-build LAMMPS twice -with different KOKKOS options and the *same* target, e.g. g++ in the -first two examples above, then you *must* perform a "make clean-all" -or "make clean-machine" before each build. This is to force all the +with different KOKKOS options and the *same* target, then you *must* perform a "make clean-all" +or "make clean-machine" before each build. This is to force all the KOKKOS-dependent files to be re-compiled with the new options. -NOTE: Currently, there are no precision options with the KOKKOS -package. All compilation and computation is performed in double -precision. +[Running LAMMPS with the KOKKOS package:] -There are other allowed options when building with the KOKKOS package. -As above, they can be set either as variables on the make command line -or in Makefile.machine. This is the full list of options, including -those discussed above, Each takes a value shown below. The -default value is listed, which is set in the -lib/kokkos/Makefile.kokkos file. +All Kokkos operations occur within the +context of an individual MPI task running on a single node of the +machine. The total number of MPI tasks used by LAMMPS (one or +multiple per compute node) is set in the usual manner via the mpirun +or mpiexec commands, and is independent of Kokkos. E.g. the mpirun +command in OpenMPI does this via its +-np and -npernode switches. Ditto for MPICH via -np and -ppn. -#Default settings specific options -#Options: force_uvm,use_ldg,rdc +[Running on a multi-core CPU:] -KOKKOS_DEVICES, values = {OpenMP}, {Serial}, {Pthreads}, {Cuda}, default = {OpenMP} -KOKKOS_ARCH, values = {KNC}, {SNB}, {HSW}, {Kepler}, {Kepler30}, {Kepler32}, {Kepler35}, {Kepler37}, {Maxwell}, {Maxwell50}, {Maxwell52}, {Maxwell53}, {ARMv8}, {BGQ}, {Power7}, {Power8}, default = {none} -KOKKOS_DEBUG, values = {yes}, {no}, default = {no} -KOKKOS_USE_TPLS, values = {hwloc}, {librt}, default = {none} -KOKKOS_CUDA_OPTIONS, values = {force_uvm}, {use_ldg}, {rdc} :ul +Here is a quick overview of how to use the KOKKOS package +for CPU acceleration, assuming one or more 16-core nodes. -KOKKOS_DEVICE sets the parallelization method used for Kokkos code -(within LAMMPS). KOKKOS_DEVICES=OpenMP means that OpenMP will be -used. KOKKOS_DEVICES=Pthreads means that pthreads will be used. -KOKKOS_DEVICES=Cuda means an NVIDIA GPU running CUDA will be used. - -If KOKKOS_DEVICES=Cuda, then the lo-level Makefile in the src/MAKE -directory must use "nvcc" as its compiler, via its CC setting. For -best performance its CCFLAGS setting should use -O3 and have a -KOKKOS_ARCH setting that matches the compute capability of your NVIDIA -hardware and software installation, e.g. KOKKOS_ARCH=Kepler30. Note -the minimal required compute capability is 2.0, but this will give -significantly reduced performance compared to Kepler generation GPUs -with compute capability 3.x. For the LINK setting, "nvcc" should not -be used; instead use g++ or another compiler suitable for linking C++ -applications. Often you will want to use your MPI compiler wrapper -for this setting (i.e. mpicxx). Finally, the lo-level Makefile must -also have a "Compilation rule" for creating *.o files from *.cu files. -See src/Makefile.cuda for an example of a lo-level Makefile with all -of these settings. - -KOKKOS_USE_TPLS=hwloc binds threads to hardware cores, so they do not -migrate during a simulation. KOKKOS_USE_TPLS=hwloc should always be -used if running with KOKKOS_DEVICES=Pthreads for pthreads. It is not -necessary for KOKKOS_DEVICES=OpenMP for OpenMP, because OpenMP -provides alternative methods via environment variables for binding -threads to hardware cores. More info on binding threads to cores is -given in "Section 5.3"_Section_accelerate.html#acc_3. - -KOKKOS_ARCH=KNC enables compiler switches needed when compiling for an -Intel Phi processor. - -KOKKOS_USE_TPLS=librt enables use of a more accurate timer mechanism -on most Unix platforms. This library is not available on all -platforms. - -KOKKOS_DEBUG is only useful when developing a Kokkos-enabled style -within LAMMPS. KOKKOS_DEBUG=yes enables printing of run-time -debugging information that can be useful. It also enables runtime -bounds checking on Kokkos data structures. - -KOKKOS_CUDA_OPTIONS are additional options for CUDA. - -For more information on Kokkos see the Kokkos programmers' guide here: -/lib/kokkos/doc/Kokkos_PG.pdf. - -[Run with the KOKKOS package from the command line:] - -The mpirun or mpiexec command sets the total number of MPI tasks used -by LAMMPS (one or multiple per compute node) and the number of MPI -tasks used per node. E.g. the mpirun command in MPICH does this via -its -np and -ppn switches. Ditto for OpenMPI via -np and -npernode. - -When using KOKKOS built with host=OMP, you need to choose how many -OpenMP threads per MPI task will be used (via the "-k" command-line -switch discussed below). Note that the product of MPI tasks * OpenMP -threads/task should not exceed the physical number of cores (on a -node), otherwise performance will suffer. - -When using the KOKKOS package built with device=CUDA, you must use -exactly one MPI task per physical GPU. - -When using the KOKKOS package built with host=MIC for Intel Xeon Phi -coprocessor support you need to insure there are one or more MPI tasks -per coprocessor, and choose the number of coprocessor threads to use -per MPI task (via the "-k" command-line switch discussed below). The -product of MPI tasks * coprocessor threads/task should not exceed the -maximum number of threads the coprocessor is designed to run, -otherwise performance will suffer. This value is 240 for current -generation Xeon Phi(TM) chips, which is 60 physical cores * 4 -threads/core. Note that with the KOKKOS package you do not need to -specify how many Phi coprocessors there are per node; each -coprocessors is simply treated as running some number of MPI tasks. +mpirun -np 16 lmp_kokkos_mpi_only -k on -sf kk -in in.lj # 1 node, 16 MPI tasks/node, no multi-threading +mpirun -np 2 -ppn 1 lmp_kokkos_omp -k on t 16 -sf kk -in in.lj # 2 nodes, 1 MPI task/node, 16 threads/task +mpirun -np 2 lmp_kokkos_omp -k on t 8 -sf kk -in in.lj # 1 node, 2 MPI tasks/node, 8 threads/task +mpirun -np 32 -ppn 4 lmp_kokkos_omp -k on t 4 -sf kk -in in.lj # 8 nodes, 4 MPI tasks/node, 4 threads/task :pre +To run using the KOKKOS package, use the "-k on", "-sf kk" and "-pk kokkos" "command-line switches"_Section_start.html#start_7 in your mpirun command. You must use the "-k on" "command-line -switch"_Section_start.html#start_6 to enable the KOKKOS package. It +switch"_Section_start.html#start_7 to enable the KOKKOS package. It takes additional arguments for hardware settings appropriate to your -system. Those arguments are "documented -here"_Section_start.html#start_6. The two most commonly used -options are: +system. Those arguments are "documented +here"_Section_start.html#start_7. For OpenMP use: --k on t Nt g Ng :pre - -The "t Nt" option applies to host=OMP (even if device=CUDA) and -host=MIC. For host=OMP, it specifies how many OpenMP threads per MPI -task to use with a node. For host=MIC, it specifies how many Xeon Phi -threads per MPI task to use within a node. The default is Nt = 1. -Note that for host=OMP this is effectively MPI-only mode which may be -fine. But for host=MIC you will typically end up using far less than -all the 240 available threads, which could give very poor performance. - -The "g Ng" option applies to device=CUDA. It specifies how many GPUs -per compute node to use. The default is 1, so this only needs to be -specified is you have 2 or more GPUs per compute node. +-k on t Nt :pre +The "t Nt" option specifies how many OpenMP threads per MPI +task to use with a node. The default is Nt = 1, which is MPI-only mode. +Note that the product of MPI tasks * OpenMP +threads/task should not exceed the physical number of cores (on a +node), otherwise performance will suffer. If hyperthreading is enabled, then +the product of MPI tasks * OpenMP threads/task should not exceed the +physical number of cores * hardware threads. The "-k on" switch also issues a "package kokkos" command (with no additional arguments) which sets various KOKKOS options to default values, as discussed on the "package"_package.html command doc page. -Use the "-sf kk" "command-line switch"_Section_start.html#start_6, -which will automatically append "kk" to styles that support it. Use -the "-pk kokkos" "command-line switch"_Section_start.html#start_6 if -you wish to change any of the default "package kokkos"_package.html -optionns set by the "-k on" "command-line -switch"_Section_start.html#start_6. +The "-sf kk" "command-line switch"_Section_start.html#start_7 +will automatically append the "/kk" suffix to styles that support it. +In this manner no modification to the input script is needed. Alternatively, +one can run with the KOKKOS package by editing the input script as described below. - - -Note that the default for the "package kokkos"_package.html command is +NOTE: The default for the "package kokkos"_package.html command is to use "full" neighbor lists and set the Newton flag to "off" for both -pairwise and bonded interactions. This typically gives fastest -performance. If the "newton"_newton.html command is used in the input -script, it can override the Newton flag defaults. - -However, when running in MPI-only mode with 1 thread per MPI task, it +pairwise and bonded interactions. However, when running on CPUs, it will typically be faster to use "half" neighbor lists and set the Newton flag to "on", just as is the case for non-accelerated pair -styles. You can do this with the "-pk" "command-line -switch"_Section_start.html#start_6. +styles. It can also be faster to use non-threaded communication. +Use the "-pk kokkos" "command-line switch"_Section_start.html#start_7 to +change the default "package kokkos"_package.html +options. See its doc page for details and default settings. Experimenting with +its options can provide a speed-up for specific calculations. For example: -[Or run with the KOKKOS package by editing an input script:] +mpirun -np 16 lmp_kokkos_mpi_only -k on -sf kk -pk kokkos newton on neigh half comm no -in in.lj # Newton on, Half neighbor list, non-threaded comm :pre -The discussion above for the mpirun/mpiexec command and setting -appropriate thread and GPU values for host=OMP or host=MIC or -device=CUDA are the same. +If the "newton"_newton.html command is used in the input +script, it can also override the Newton flag defaults. + +[Core and Thread Affinity:] + +When using multi-threading, it is important for +performance to bind both MPI tasks to physical cores, and threads to +physical cores, so they do not migrate during a simulation. + +If you are not certain MPI tasks are being bound (check the defaults +for your MPI installation), binding can be forced with these flags: + +OpenMPI 1.8: mpirun -np 2 --bind-to socket --map-by socket ./lmp_openmpi ... +Mvapich2 2.0: mpiexec -np 2 --bind-to socket --map-by socket ./lmp_mvapich ... :pre + +For binding threads with KOKKOS OpenMP, use thread affinity +environment variables to force binding. With OpenMP 3.1 (gcc 4.7 or +later, intel 12 or later) setting the environment variable +OMP_PROC_BIND=true should be sufficient. In general, for best performance +with OpenMP 4.0 or better set OMP_PROC_BIND=spread and OMP_PLACES=threads. +For binding threads with the +KOKKOS pthreads option, compile LAMMPS the KOKKOS HWLOC=yes option +as described below. + +[Running on Knight's Landing (KNL) Intel Xeon Phi:] + +Here is a quick overview of how to use the KOKKOS package +for the Intel Knight's Landing (KNL) Xeon Phi: + +KNL Intel Phi chips have 68 physical cores. Typically 1 to 4 cores +are reserved for the OS, and only 64 or 66 cores are used. Each core +has 4 hyperthreads,so there are effectively N = 256 (4*64) or +N = 264 (4*66) cores to run on. The product of MPI tasks * OpenMP threads/task should not exceed this limit, +otherwise performance will suffer. Note that with the KOKKOS package you do not need to +specify how many KNLs there are per node; each +KNL is simply treated as running some number of MPI tasks. + +Examples of mpirun commands that follow these rules are shown below. + +Intel KNL node with 68 cores (272 threads/node via 4x hardware threading): +mpirun -np 64 lmp_kokkos_phi -k on t 4 -sf kk -in in.lj # 1 node, 64 MPI tasks/node, 4 threads/task +mpirun -np 66 lmp_kokkos_phi -k on t 4 -sf kk -in in.lj # 1 node, 66 MPI tasks/node, 4 threads/task +mpirun -np 32 lmp_kokkos_phi -k on t 8 -sf kk -in in.lj # 1 node, 32 MPI tasks/node, 8 threads/task +mpirun -np 512 -ppn 64 lmp_kokkos_phi -k on t 4 -sf kk -in in.lj # 8 nodes, 64 MPI tasks/node, 4 threads/task :pre + +The -np setting of the mpirun command sets the number of MPI +tasks/node. The "-k on t Nt" command-line switch sets the number of +threads/task as Nt. The product of these two values should be N, i.e. +256 or 264. + +NOTE: The default for the "package kokkos"_package.html command is +to use "full" neighbor lists and set the Newton flag to "off" for both +pairwise and bonded interactions. When running on KNL, this +will typically be best for pair-wise potentials. For manybody potentials, +using "half" neighbor lists and setting the +Newton flag to "on" may be faster. It can also be faster to use non-threaded communication. +Use the "-pk kokkos" "command-line switch"_Section_start.html#start_7 to +change the default "package kokkos"_package.html +options. See its doc page for details and default settings. Experimenting with +its options can provide a speed-up for specific calculations. For example: + +mpirun -np 64 lmp_kokkos_phi -k on t 4 -sf kk -pk kokkos comm no -in in.lj # Newton off, full neighbor list, non-threaded comm +mpirun -np 64 lmp_kokkos_phi -k on t 4 -sf kk -pk kokkos newton on neigh half comm no -in in.reax # Newton on, half neighbor list, non-threaded comm :pre + +NOTE: MPI tasks and threads should be bound to cores as described above for CPUs. + +NOTE: To build with Kokkos support for Intel Xeon Phi coprocessors such as Knight's Corner (KNC), your +system must be configured to use them in "native" mode, not "offload" +mode like the USER-INTEL package supports. + +[Running on GPUs:] + +Use the "-k" "command-line switch"_Section_commands.html#start_7 to +specify the number of GPUs per node. Typically the -np setting +of the mpirun command should set the number of MPI +tasks/node to be equal to the # of physical GPUs on the node. +You can assign multiple MPI tasks to the same GPU with the +KOKKOS package, but this is usually only faster if significant portions +of the input script have not been ported to use Kokkos. Using CUDA MPS +is recommended in this scenario. As above for multi-core CPUs (and no GPU), if N is the number +of physical cores/node, then the number of MPI tasks/node should not exceed N. + +-k on g Ng :pre + +Here are examples of how to use the KOKKOS package for GPUs, +assuming one or more nodes, each with two GPUs: + +mpirun -np 2 lmp_kokkos_cuda_openmpi -k on g 2 -sf kk -in in.lj # 1 node, 2 MPI tasks/node, 2 GPUs/node +mpirun -np 32 -ppn 2 lmp_kokkos_cuda_openmpi -k on g 2 -sf kk -in in.lj # 16 nodes, 2 MPI tasks/node, 2 GPUs/node (32 GPUs total) :pre + +NOTE: The default for the "package kokkos"_package.html command is +to use "full" neighbor lists and set the Newton flag to "off" for both +pairwise and bonded interactions, along with threaded communication. +When running on Maxwell or Kepler GPUs, this will typically be best. For Pascal GPUs, +using "half" neighbor lists and setting the +Newton flag to "on" may be faster. For many pair styles, setting the neighbor binsize +equal to the ghost atom cutoff will give speedup. +Use the "-pk kokkos" "command-line switch"_Section_start.html#start_7 to +change the default "package kokkos"_package.html +options. See its doc page for details and default settings. Experimenting with +its options can provide a speed-up for specific calculations. For example: + +mpirun -np 2 lmp_kokkos_cuda_openmpi -k on g 2 -sf kk -pk kokkos binsize 2.8 -in in.lj # Set binsize = neighbor ghost cutoff +mpirun -np 2 lmp_kokkos_cuda_openmpi -k on g 2 -sf kk -pk kokkos newton on neigh half binsize 2.8 -in in.lj # Newton on, half neighborlist, set binsize = neighbor ghost cutoff :pre + +NOTE: For good performance of the KOKKOS package on GPUs, you must +have Kepler generation GPUs (or later). The Kokkos library exploits +texture cache options not supported by Telsa generation GPUs (or +older). + +NOTE: When using a GPU, you will achieve the best performance if your +input script does not use fix or compute styles which are not yet +Kokkos-enabled. This allows data to stay on the GPU for multiple +timesteps, without being copied back to the host CPU. Invoking a +non-Kokkos fix or compute, or performing I/O for +"thermo"_thermo_style.html or "dump"_dump.html output will cause data +to be copied back to the CPU incurring a performance penalty. + +NOTE: To get an accurate timing breakdown between time spend in pair, +kspace, etc., you must set the environment variable CUDA_LAUNCH_BLOCKING=1. +However, this will reduce performance and is not recommended for production runs. + +[Run with the KOKKOS package by editing an input script:] + +Alternatively the effect of the "-sf" or "-pk" switches can be +duplicated by adding the "package kokkos"_package.html or "suffix +kk"_suffix.html commands to your input script. + +The discussion above for building LAMMPS with the KOKKOS package, the mpirun/mpiexec command, and setting +appropriate thread are the same. You must still use the "-k on" "command-line -switch"_Section_start.html#start_6 to enable the KOKKOS package, and +switch"_Section_start.html#start_7 to enable the KOKKOS package, and specify its additional arguments for hardware options appropriate to your system, as documented above. -Use the "suffix kk"_suffix.html command, or you can explicitly add a +You can use the "suffix kk"_suffix.html command, or you can explicitly add a "kk" suffix to individual styles in your input script, e.g. pair_style lj/cut/kk 2.5 :pre You only need to use the "package kokkos"_package.html command if you wish to change any of its option defaults, as set by the "-k on" -"command-line switch"_Section_start.html#start_6. +"command-line switch"_Section_start.html#start_7. + +[Using OpenMP threading and CUDA together (experimental):] + +With the KOKKOS package, both OpenMP multi-threading and GPUs can be used +together in a few special cases. In the Makefile, the KOKKOS_DEVICES variable must +include both "Cuda" and "OpenMP", as is the case for /src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi + +KOKKOS_DEVICES=Cuda,OpenMP :pre + +The suffix "/kk" is equivalent to "/kk/device", and for Kokkos CUDA, +using the "-sf kk" in the command line gives the default CUDA version everywhere. +However, if the "/kk/host" suffix is added to a specific style in the input +script, the Kokkos OpenMP (CPU) version of that specific style will be used instead. +Set the number of OpenMP threads as "t Nt" and the number of GPUs as "g Ng" + +-k on t Nt g Ng :pre + +For example, the command to run with 1 GPU and 8 OpenMP threads is then: + +mpiexec -np 1 lmp_kokkos_cuda_openmpi -in in.lj -k on g 1 t 8 -sf kk :pre + +Conversely, if the "-sf kk/host" is used in the command line and then the +"/kk" or "/kk/device" suffix is added to a specific style in your input script, +then only that specific style will run on the GPU while everything else will +run on the CPU in OpenMP mode. Note that the execution of the CPU and GPU +styles will NOT overlap, except for a special case: + +A kspace style and/or molecular topology (bonds, angles, etc.) running on +the host CPU can overlap with a pair style running on the GPU. First compile +with "--default-stream per-thread" added to CCFLAGS in the Kokkos CUDA Makefile. +Then explicitly use the "/kk/host" suffix for kspace and bonds, angles, etc. +in the input file and the "kk" suffix (equal to "kk/device") on the command line. +Also make sure the environment variable CUDA_LAUNCH_BLOCKING is not set to "1" +so CPU/GPU overlap can occur. [Speed-ups to expect:] @@ -353,7 +363,7 @@ Generally speaking, the following rules of thumb apply: When running on CPUs only, with a single thread per MPI task, performance of a KOKKOS style is somewhere between the standard (un-accelerated) styles (MPI-only mode), and those provided by the -USER-OMP package. However the difference between all 3 is small (less +USER-OMP package. However the difference between all 3 is small (less than 20%). :ulb,l When running on CPUs only, with multiple threads per MPI task, @@ -363,7 +373,7 @@ package. :l When running large number of atoms per GPU, KOKKOS is typically faster than the GPU package. :l -When running on Intel Xeon Phi, KOKKOS is not as fast as +When running on Intel hardware, KOKKOS is not as fast as the USER-INTEL package, which is optimized for that hardware. :l :ule @@ -371,123 +381,78 @@ See the "Benchmark page"_http://lammps.sandia.gov/bench.html of the LAMMPS web site for performance of the KOKKOS package on different hardware. -[Guidelines for best performance:] +[Advanced Kokkos options:] -Here are guidline for using the KOKKOS package on the different -hardware configurations listed above. +There are other allowed options when building with the KOKKOS package. +As above, they can be set either as variables on the make command line +or in Makefile.machine. This is the full list of options, including +those discussed above. Each takes a value shown below. The +default value is listed, which is set in the +/lib/kokkos/Makefile.kokkos file. -Many of the guidelines use the "package kokkos"_package.html command -See its doc page for details and default settings. Experimenting with -its options can provide a speed-up for specific calculations. +KOKKOS_DEVICES, values = {Serial}, {OpenMP}, {Pthreads}, {Cuda}, default = {OpenMP} +KOKKOS_ARCH, values = {KNC}, {SNB}, {HSW}, {Kepler30}, {Kepler32}, {Kepler35}, {Kepler37}, {Maxwell50}, {Maxwell52}, {Maxwell53}, {Pascal60}, {Pascal61}, {ARMv80}, {ARMv81}, {ARMv81}, {ARMv8-ThunderX}, {BGQ}, {Power7}, {Power8}, {Power9}, {KNL}, {BDW}, {SKX}, default = {none} +KOKKOS_DEBUG, values = {yes}, {no}, default = {no} +KOKKOS_USE_TPLS, values = {hwloc}, {librt}, {experimental_memkind}, default = {none} +KOKKOS_CXX_STANDARD, values = {c++11}, {c++1z}, default = {c++11} +KOKKOS_OPTIONS, values = {aggressive_vectorization}, {disable_profiling}, default = {none} +KOKKOS_CUDA_OPTIONS, values = {force_uvm}, {use_ldg}, {rdc}, {enable_lambda}, default = {enable_lambda} :ul -[Running on a multi-core CPU:] +KOKKOS_DEVICES sets the parallelization method used for Kokkos code +(within LAMMPS). KOKKOS_DEVICES=Serial means that no threading will be used. +KOKKOS_DEVICES=OpenMP means that OpenMP threading will be +used. KOKKOS_DEVICES=Pthreads means that pthreads will be used. +KOKKOS_DEVICES=Cuda means an NVIDIA GPU running CUDA will be used. -If N is the number of physical cores/node, then the number of MPI -tasks/node * number of threads/task should not exceed N, and should -typically equal N. Note that the default threads/task is 1, as set by -the "t" keyword of the "-k" "command-line -switch"_Section_start.html#start_6. If you do not change this, no -additional parallelism (beyond MPI) will be invoked on the host -CPU(s). +KOKKOS_ARCH enables compiler switches needed when compiling for a +specific hardware: -You can compare the performance running in different modes: +ARMv80 = ARMv8.0 Compatible CPU +ARMv81 = ARMv8.1 Compatible CPU +ARMv8-ThunderX = ARMv8 Cavium ThunderX CPU +SNB = Intel Sandy/Ivy Bridge CPUs +HSW = Intel Haswell CPUs +BDW = Intel Broadwell Xeon E-class CPUs +SKX = Intel Sky Lake Xeon E-class HPC CPUs (AVX512) +KNC = Intel Knights Corner Xeon Phi +KNL = Intel Knights Landing Xeon Phi +Kepler30 = NVIDIA Kepler generation CC 3.0 +Kepler32 = NVIDIA Kepler generation CC 3.2 +Kepler35 = NVIDIA Kepler generation CC 3.5 +Kepler37 = NVIDIA Kepler generation CC 3.7 +Maxwell50 = NVIDIA Maxwell generation CC 5.0 +Maxwell52 = NVIDIA Maxwell generation CC 5.2 +Maxwell53 = NVIDIA Maxwell generation CC 5.3 +Pascal60 = NVIDIA Pascal generation CC 6.0 +Pascal61 = NVIDIA Pascal generation CC 6.1 +BGQ = IBM Blue Gene/Q CPUs +Power8 = IBM POWER8 CPUs +Power9 = IBM POWER9 CPUs :ul -run with 1 MPI task/node and N threads/task -run with N MPI tasks/node and 1 thread/task -run with settings in between these extremes :ul +KOKKOS_USE_TPLS=hwloc binds threads to hardware cores, so they do not +migrate during a simulation. KOKKOS_USE_TPLS=hwloc should always be +used if running with KOKKOS_DEVICES=Pthreads for pthreads. It is not +necessary for KOKKOS_DEVICES=OpenMP for OpenMP, because OpenMP +provides alternative methods via environment variables for binding +threads to hardware cores. More info on binding threads to cores is +given in "Section 5.3"_Section_accelerate.html#acc_3. -Examples of mpirun commands in these modes are shown above. +KOKKOS_USE_TPLS=librt enables use of a more accurate timer mechanism +on most Unix platforms. This library is not available on all +platforms. -When using KOKKOS to perform multi-threading, it is important for -performance to bind both MPI tasks to physical cores, and threads to -physical cores, so they do not migrate during a simulation. +KOKKOS_DEBUG is only useful when developing a Kokkos-enabled style +within LAMMPS. KOKKOS_DEBUG=yes enables printing of run-time +debugging information that can be useful. It also enables runtime +bounds checking on Kokkos data structures. -If you are not certain MPI tasks are being bound (check the defaults -for your MPI installation), binding can be forced with these flags: +KOKKOS_CXX_STANDARD and KOKKOS_OPTIONS are typically not changed when building LAMMPS. -OpenMPI 1.8: mpirun -np 2 -bind-to socket -map-by socket ./lmp_openmpi ... -Mvapich2 2.0: mpiexec -np 2 -bind-to socket -map-by socket ./lmp_mvapich ... :pre - -For binding threads with the KOKKOS OMP option, use thread affinity -environment variables to force binding. With OpenMP 3.1 (gcc 4.7 or -later, intel 12 or later) setting the environment variable -OMP_PROC_BIND=true should be sufficient. For binding threads with the -KOKKOS pthreads option, compile LAMMPS the KOKKOS HWLOC=yes option -(see "this section"_Section_packages.html#KOKKOS of the manual for -details). - -[Running on GPUs:] - -Insure the -arch setting in the machine makefile you are using, -e.g. src/MAKE/Makefile.cuda, is correct for your GPU hardware/software. -(see "this section"_Section_packages.html#KOKKOS of the manual for -details). - -The -np setting of the mpirun command should set the number of MPI -tasks/node to be equal to the # of physical GPUs on the node. - -Use the "-k" "command-line switch"_Section_commands.html#start_6 to -specify the number of GPUs per node, and the number of threads per MPI -task. As above for multi-core CPUs (and no GPU), if N is the number -of physical cores/node, then the number of MPI tasks/node * number of -threads/task should not exceed N. With one GPU (and one MPI task) it -may be faster to use less than all the available cores, by setting -threads/task to a smaller value. This is because using all the cores -on a dual-socket node will incur extra cost to copy memory from the -2nd socket to the GPU. - -Examples of mpirun commands that follow these rules are shown above. - -NOTE: When using a GPU, you will achieve the best performance if your -input script does not use any fix or compute styles which are not yet -Kokkos-enabled. This allows data to stay on the GPU for multiple -timesteps, without being copied back to the host CPU. Invoking a -non-Kokkos fix or compute, or performing I/O for -"thermo"_thermo_style.html or "dump"_dump.html output will cause data -to be copied back to the CPU. - -You cannot yet assign multiple MPI tasks to the same GPU with the -KOKKOS package. We plan to support this in the future, similar to the -GPU package in LAMMPS. - -You cannot yet use both the host (multi-threaded) and device (GPU) -together to compute pairwise interactions with the KOKKOS package. We -hope to support this in the future, similar to the GPU package in -LAMMPS. - -[Running on an Intel Phi:] - -Kokkos only uses Intel Phi processors in their "native" mode, i.e. -not hosted by a CPU. - -As illustrated above, build LAMMPS with OMP=yes (the default) and -MIC=yes. The latter insures code is correctly compiled for the Intel -Phi. The OMP setting means OpenMP will be used for parallelization on -the Phi, which is currently the best option within Kokkos. In the -future, other options may be added. - -Current-generation Intel Phi chips have either 61 or 57 cores. One -core should be excluded for running the OS, leaving 60 or 56 cores. -Each core is hyperthreaded, so there are effectively N = 240 (4*60) or -N = 224 (4*56) cores to run on. - -The -np setting of the mpirun command sets the number of MPI -tasks/node. The "-k on t Nt" command-line switch sets the number of -threads/task as Nt. The product of these 2 values should be N, i.e. -240 or 224. Also, the number of threads/task should be a multiple of -4 so that logical threads from more than one MPI task do not run on -the same physical core. - -Examples of mpirun commands that follow these rules are shown above. +KOKKOS_CUDA_OPTIONS are additional options for CUDA. The LAMMPS KOKKOS package must be compiled +with the {enable_lambda} option when using GPUs. [Restrictions:] -As noted above, if using GPUs, the number of MPI tasks per compute -node should equal to the number of GPUs per compute node. In the -future Kokkos will support assigning multiple MPI tasks to a single -GPU. - -Currently Kokkos does not support AMD GPUs due to limits in the -available backend programming models. Specifically, Kokkos requires -extensive C++ support from the Kernel language. This is expected to -change in the future. +Currently, there are no precision options with the KOKKOS +package. All compilation and computation is performed in double +precision. diff --git a/doc/src/angle_class2.txt b/doc/src/angle_class2.txt index 71a508d691..d4330139c9 100644 --- a/doc/src/angle_class2.txt +++ b/doc/src/angle_class2.txt @@ -9,6 +9,7 @@ angle_style class2 command :h3 angle_style class2/omp command :h3 angle_style class2/kk command :h3 +angle_style class2/p6 command :h3 [Syntax:] @@ -102,11 +103,29 @@ more instructions on how to use the accelerated styles effectively. :line +The {class2/p6} angle style uses the {class2} potential expanded to sixth order: + +:c,image(Eqs/angle_class2_p6.jpg) + +In this expanded term 6 coefficients for the Ea formula need to be set: + +theta0 (degrees) +K2 (energy/radian^2) +K3 (energy/radian^3) +K4 (energy/radian^4) +K5 (energy/radian^5) +K6 (energy/radian^6) :ul + +The bond-bond and bond-angle terms remain unchanged. + +:line + [Restrictions:] This angle style can only be used if LAMMPS was built with the CLASS2 -package. See the "Making LAMMPS"_Section_start.html#start_3 section -for more info on packages. +package. For the {class2/p6} style LAMMPS needs to be built with the +USER-MOFFF package. See the "Making LAMMPS"_Section_start.html#start_3 +section for more info on packages. [Related commands:] diff --git a/doc/src/angle_cosine_buck6d.txt b/doc/src/angle_cosine_buck6d.txt new file mode 100644 index 0000000000..7182ffecc8 --- /dev/null +++ b/doc/src/angle_cosine_buck6d.txt @@ -0,0 +1,65 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +angle_style cosine/buck6d command :h3 + +[Syntax:] + +angle_style cosine/buck6d :pre + +[Examples:] + +angle_style cosine/buck6d +angle_coeff 1 cosine/buck6d 1.978350 4 180.000000 :pre + +[Description:] + +The {cosine/buck6d} angle style uses the potential + +:c,image(Eqs/angle_cosine_buck6d.jpg) + +where K is the energy constant, n is the periodic multiplicity and +Theta0 is the equilibrium angle. + +The coefficients must be defined for each angle type via the +"angle_coeff"_angle_coeff.html command as in the example above, or in +the data file or restart files read by the "read_data"_read_data.html +or "read_restart"_read_restart.html commands in the following order: + +K (energy) +n +Theta0 (degrees) :ul + +Theta0 is specified in degrees, but LAMMPS converts it to radians +internally. + +Additional to the cosine term the {cosine/buck6d} angle style computes +the short range (vdW) interaction belonging to the +"pair_buck6d"_pair_buck6d_coul_gauss.html between the end atoms of +the angle. For this reason this angle style only works in combination +with the "pair_buck6d"_pair_buck6d_coul_gauss.html styles and needs +the "special_bonds"_special_bonds.html 1-3 interactions to be weighted +0.0 to prevent double counting. + +:line + +[Restrictions:] + +{cosine/buck6d} can only be used in combination with the +"pair_buck6d"_pair_buck6d_coul_gauss.html style and with a +"special_bonds"_special_bonds.html 0.0 weighting of 1-3 interactions. + +This angle style can only be used if LAMMPS was built with the +USER-MOFFF package. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info on packages. + +[Related commands:] + +"angle_coeff"_angle_coeff.html + +[Default:] none diff --git a/doc/src/angles.txt b/doc/src/angles.txt index ff1f68d45a..3e91ba9917 100644 --- a/doc/src/angles.txt +++ b/doc/src/angles.txt @@ -8,6 +8,7 @@ Angle Styles :h1 angle_charmm angle_class2 angle_cosine + angle_cosine_buck6d angle_cosine_delta angle_cosine_periodic angle_cosine_shift diff --git a/doc/src/body.txt b/doc/src/body.txt index d44f82d4cc..8d49efdae4 100644 --- a/doc/src/body.txt +++ b/doc/src/body.txt @@ -6,7 +6,7 @@ :line -Body particles :h3 +Body particles :h2 [Overview:] @@ -261,7 +261,7 @@ For images created by the "dump image"_dump_image.html command, if the polygon consisting of N line segments. Note that the line segments are drawn between the N vertices, which does not correspond exactly to the physical extent of the body (because the "pair_style -rounded/polygon"_pair_body_rounded_polygon.cpp defines finite-size +rounded/polygon"_pair_body_rounded_polygon.html defines finite-size spheres at those point and the line segments between the spheres are tangent to the spheres). The drawn diameter of each line segment is determined by the {bflag1} parameter for the {body} keyword. The diff --git a/doc/src/commands.txt b/doc/src/commands.txt index 5fb06f2011..62b973e3a4 100644 --- a/doc/src/commands.txt +++ b/doc/src/commands.txt @@ -82,6 +82,7 @@ Commands :h1 region replicate rerun + reset_ids reset_timestep restart run diff --git a/doc/src/compute_cluster_atom.txt b/doc/src/compute_cluster_atom.txt index 0aa38ae590..94113de5f2 100644 --- a/doc/src/compute_cluster_atom.txt +++ b/doc/src/compute_cluster_atom.txt @@ -28,7 +28,7 @@ compute 1 all aggregate/atom 3.5 :pre [Description:] -Define a computation that assigns each atom a cluster, fragement, +Define a computation that assigns each atom a cluster, fragment, or aggregate ID. A cluster is defined as a set of atoms, each of which is within the @@ -53,7 +53,7 @@ like micelles. Only atoms in the compute group are clustered and assigned cluster IDs. Atoms not in the compute group are assigned a cluster ID = 0. For fragments, only bonds where [both] atoms of the bond are included -in the compute group are assigned to fragments, so that only fragmets +in the compute group are assigned to fragments, so that only fragments are detected where [all] atoms are in the compute group. Thus atoms may be included in the compute group, yes still have a fragment ID of 0. diff --git a/doc/src/compute_dihedral_local.txt b/doc/src/compute_dihedral_local.txt index 91370a947a..865e86fddb 100644 --- a/doc/src/compute_dihedral_local.txt +++ b/doc/src/compute_dihedral_local.txt @@ -27,8 +27,8 @@ compute 1 all dihedral/local phi :pre Define a computation that calculates properties of individual dihedral interactions. The number of datums generated, aggregated across all -processors, equals the number of angles in the system, modified by the -group parameter as explained below. +processors, equals the number of dihedral angles in the system, modified +by the group parameter as explained below. The value {phi} is the dihedral angle, as defined in the diagram on the "dihedral_style"_dihedral_style.html doc page. diff --git a/doc/src/compute_displace_atom.txt b/doc/src/compute_displace_atom.txt index decf0bc8b9..00e5f696c1 100644 --- a/doc/src/compute_displace_atom.txt +++ b/doc/src/compute_displace_atom.txt @@ -12,18 +12,24 @@ compute displace/atom command :h3 compute ID group-ID displace/atom :pre -ID, group-ID are documented in "compute"_compute.html command -displace/atom = style name of this compute command :ul +ID, group-ID are documented in "compute"_compute.html command :ulb,l +displace/atom = style name of this compute command :l +zero or more keyword/arg pairs may be appended :l +keyword = {refresh} :l + {replace} arg = name of per-atom variable :pre + +:ule [Examples:] -compute 1 all displace/atom :pre +compute 1 all displace/atom +compute 1 all displace/atom refresh myVar :pre [Description:] Define a computation that calculates the current displacement of each -atom in the group from its original coordinates, including all effects -due to atoms passing thru periodic boundaries. +atom in the group from its original (reference) coordinates, including +all effects due to atoms passing thru periodic boundaries. A vector of four quantities per atom is calculated by this compute. The first 3 elements of the vector are the dx,dy,dz displacements. @@ -49,6 +55,65 @@ This is so that the fix this compute creates to store per-atom quantities will also have the same ID, and thus be initialized correctly with time=0 atom coordinates from the restart file. +:line + +The {refresh} option can be used in conjuction with the "dump_modify +refresh" command to generate incremental dump files. + +The definition and motivation of an incremental dump file is as +follows. Instead of outputting all atoms at each snapshot (with some +associated values), you may only wish to output the subset of atoms +with a value that has changed in some way compared to the value the +last time that atom was output. In some scenarios this can result in +a dramatically smaller dump file. If desired, by post-processing the +sequence of snapshots, the values for all atoms at all timesteps can +be inferred. + +A concrete example using this compute, is a simulation of atom +diffusion in a solid, represented as atoms on a lattice. Diffusive +hops are rare. Imagine that when a hop occurs an atom moves more than +a distance {Dhop}. For any snapshot we only want to output atoms that +have hopped since the last snapshot. This can be accomplished with +something like the following commands: + +write_dump all custom tmp.dump id type x y z # see comment below :pre + +variable Dhop equal 0.6 +variable check atom "c_dsp[4] > v_Dhop" +compute dsp all displace/atom refresh check +dump 1 all custom 100 tmp.dump id type x y z +dump_modify 1 append yes thresh c_dsp[4] > ${Dhop} & + refresh c_dsp delay 100 :pre + +The "dump_modify thresh"_dump_modify.html command will only ouptut +atoms that have displaced more than 0.6 Angstroms on each snapshot +(assuming metal units). The dump_modify {refresh} option triggers a +call to this compute at the end of every dump. + +The {refresh} argument for this compute is the ID of an "atom-style +variable"_variable.html which calculates a Boolean value (0 or 1) +based on the same criterion used by dump_modify thresh. This compute +evaluates the atom-style variable. For each atom that returns 1 +(true), the original (reference) coordinates of the atom (stored by +this compute) are updated. + +The effect of these commands is that a particular atom will only be +output in the dump file on the snapshot after it makes a diffusive +hop. It will not be output again until it makes another hop. + +Note that in the first snapshot of a subsequent run, no atoms will be +typically be output. That is because the initial displacement for all +atoms is 0.0. If an initial dump snapshot is desired, containing the +initial reference positions of all atoms, one way to do this is +illustrated above. An initial write_dump command can be used before +the first run. It will contain the positions of all the atoms, +Options in the "dump_modify"_dump_modify.html command above will +append new output to that same file and delay the output until a later +timestep. The {delay} setting avoids a second time = 0 snapshot which +would be empty. + +:line + [Output info:] This compute calculates a per-atom array with 4 columns, which can be @@ -59,6 +124,10 @@ options. The per-atom array values will be in distance "units"_units.html. +This compute supports the {refresh} option as explained above, for use +in conjunction with "dump_modify refresh"_dump_modify.html to generate +incremental dump files. + [Restrictions:] none [Related commands:] diff --git a/doc/src/compute_heat_flux.txt b/doc/src/compute_heat_flux.txt index e8adac3deb..39a1470201 100644 --- a/doc/src/compute_heat_flux.txt +++ b/doc/src/compute_heat_flux.txt @@ -26,14 +26,16 @@ compute myFlux all heat/flux myKE myPE myStress :pre Define a computation that calculates the heat flux vector based on contributions from atoms in the specified group. This can be used by -itself to measure the heat flux into or out of a reservoir of atoms, -or to calculate a thermal conductivity using the Green-Kubo formalism. +itself to measure the heat flux through a set of atoms (e.g. a region +between two thermostatted reservoirs held at different temperatures), +or to calculate a thermal conductivity using the equilibrium +Green-Kubo formalism. -See the "fix thermal/conductivity"_fix_thermal_conductivity.html -command for details on how to compute thermal conductivity in an -alternate way, via the Muller-Plathe method. See the "fix -heat"_fix_heat.html command for a way to control the heat added or -subtracted to a group of atoms. +For other non-equilibrium ways to compute a thermal conductivity, see +"this section"_Section_howto.html#howto_20. These include use of the +"fix thermal/conductivity"_fix_thermal_conductivity.html command for +the Muller-Plathe method. Or the "fix heat"_fix_heat.html command +which can add or subtract heat from groups of atoms. The compute takes three arguments which are IDs of other "computes"_compute.html. One calculates per-atom kinetic energy diff --git a/doc/src/compute_orientorder_atom.txt b/doc/src/compute_orientorder_atom.txt index 70c7ef68f7..adf11dcfcf 100644 --- a/doc/src/compute_orientorder_atom.txt +++ b/doc/src/compute_orientorder_atom.txt @@ -67,7 +67,7 @@ parameters. This is followed by that number of integers giving the degree of each order parameter. Because {Q}2 and all odd-degree order parameters are zero for atoms in cubic crystals (see "Steinhardt"_#Steinhardt), the default order parameters are {Q}4, -{Q}6, {Q}8, {Q}10, and {Q}12. For the FCC crystal with {nnn}=12, {Q}4 +{Q}6, {Q}8, {Q}10, and {Q}12. For the FCC crystal with {nnn} =12, {Q}4 = sqrt(7/3)/8 = 0.19094.... The numerical values of all order parameters up to {Q}12 for a range of commonly encountered high-symmetry structures are given in Table I of "Mickel et diff --git a/doc/src/compute_pressure_uef.txt b/doc/src/compute_pressure_uef.txt index 065fc04441..5b252b369d 100644 --- a/doc/src/compute_pressure_uef.txt +++ b/doc/src/compute_pressure_uef.txt @@ -25,15 +25,15 @@ compute 2 all pressure/uef my_temp_uef virial :pre [Description:] -This command is used to compute the pressure tensor in +This command is used to compute the pressure tensor in the reference frame of the applied flow field when -"fix nvt/uef"_fix_nh_uef.html" or -"fix npt/uef"_fix_nh_uef.html" is used. +"fix nvt/uef"_fix_nh_uef.html" or +"fix npt/uef"_fix_nh_uef.html" is used. It is not necessary to use this command to compute the scalar value of the pressure. A "compute pressure"_compute_pressure.html may be used for that purpose. -The keywords and output information are documented in +The keywords and output information are documented in "compute_pressure"_compute_pressure.html. [Restrictions:] @@ -46,8 +46,8 @@ This command can only be used when "fix nvt/uef"_fix_nh_uef.html or "fix npt/uef"_fix_nh_uef.html is active. The kinetic contribution to the pressure tensor -will be accurate only when -the compute specificed by {temp-ID} is a +will be accurate only when +the compute specified by {temp-ID} is a "compute temp/uef"_compute_temp_uef.html. [Related commands:] diff --git a/doc/src/compute_sna_atom.txt b/doc/src/compute_sna_atom.txt index defd98d520..268e23ac28 100644 --- a/doc/src/compute_sna_atom.txt +++ b/doc/src/compute_sna_atom.txt @@ -161,9 +161,9 @@ function. The keyword {bzeroflag} determines whether or not {B0}, the bispectrum components of an atom with no neighbors, are subtracted from -the calculated bispectrum components. This optional keyword is only -available for compute {sna/atom}, as {snad/atom} and {snav/atom} -are unaffected by the removal of constant terms. +the calculated bispectrum components. This optional keyword +normally only affects compute {sna/atom}. However, when +{quadraticflag} is on, it also affects {snad/atom} and {snav/atom}. The keyword {quadraticflag} determines whether or not the quadratic analogs to the bispectrum quantities are generated. @@ -224,19 +224,24 @@ block contains six sub-blocks corresponding to the {xx}, {yy}, {zz}, notation. Each of these sub-blocks contains one column for each bispectrum component, the same as for compute {sna/atom} -For example, if {K}=30 and ntypes=1, the number of columns in the per-atom +For example, if {K} =30 and ntypes=1, the number of columns in the per-atom arrays generated by {sna/atom}, {snad/atom}, and {snav/atom} are 30, 90, and 180, respectively. With {quadratic} value=1, the numbers of columns are 930, 2790, and 5580, respectively. If the {quadratic} keyword value is set to 1, then additional -columns are appended to each per-atom array, corresponding to +columns are generated, corresponding to the products of all distinct pairs of bispectrum components. If the number of bispectrum components is {K}, then the number of distinct pairs -is {K}({K}+1)/2. These are output in subblocks of {K}({K}+1)/2 columns, using the same -ordering of sub-blocks as was used for the bispectrum -components. Within each sub-block, the ordering is upper-triangular, -(1,1),(1,2)...(1,{K}),(2,1)...({K}-1,{K}-1),({K}-1,{K}),({K},{K}) +is {K}({K}+1)/2. +For compute {sna/atom} these columns are appended to existing {K} columns. +The ordering of quadratic terms is upper-triangular, +(1,1),(1,2)...(1,{K}),(2,1)...({K}-1,{K}-1),({K}-1,{K}),({K},{K}). +For computes {snad/atom} and {snav/atom} each set of {K}({K}+1)/2 +additional columns is inserted directly after each of sub-block +of linear terms i.e. linear and quadratic terms are contiguous. +So the nesting order from inside to outside is bispectrum component, +linear then quadratic, vector/tensor component, type. These values can be accessed by any command that uses per-atom values from a compute as input. See "Section diff --git a/doc/src/create_atoms.txt b/doc/src/create_atoms.txt index 98c3c24a0b..5d824ae1ef 100644 --- a/doc/src/create_atoms.txt +++ b/doc/src/create_atoms.txt @@ -36,9 +36,9 @@ keyword = {mol} or {basis} or {remap} or {var} or {set} or {units} :l {set} values = dim name dim = {x} or {y} or {z} name = name of variable to set with x, y, or z atom position - {rotate} values = Rx Ry Rz theta - Rx,Ry,Rz = rotation vector for single molecule + {rotate} values = theta Rx Ry Rz theta = rotation angle for single molecule (degrees) + Rx,Ry,Rz = rotation vector for single molecule {units} value = {lattice} or {box} {lattice} = the geometry is defined in lattice units {box} = the geometry is defined in simulation box units :pre @@ -227,28 +227,30 @@ the sinusoid would appear to be "smoother". Also note the use of the converts lattice spacings to distance. Click on the image for a larger version. +dimension 2 variable x equal 100 variable y equal 25 lattice hex 0.8442 region box block 0 $x 0 $y -0.5 0.5 create_box 1 box :pre -variable xx equal 0.0 -variable yy equal 0.0 +variable xx internal 0.0 +variable yy internal 0.0 variable v equal "(0.2*v_y*ylat * cos(v_xx/xlat * 2.0*PI*4.0/v_x) + 0.5*v_y*ylat - v_yy) > 0.0" -create_atoms 1 box var v set x xx set y yy :pre +create_atoms 1 box var v set x xx set y yy +write_dump all atom sinusoid.lammpstrj :pre :c,image(JPG/sinusoid_small.jpg,JPG/sinusoid.jpg) -The {rotate} keyword can be used with the {single} style, when adding -a single molecule to specify the orientation at which the molecule is -inserted. The axis of rotation is determined by the rotation vector -(Rx,Ry,Rz) that goes through the insertion point. The specified -{theta} determines the angle of rotation around that axis. Note that -the direction of rotation for the atoms around the rotation axis is -consistent with the right-hand rule: if your right-hand's thumb points -along {R}, then your fingers wrap around the axis in the direction of -rotation. +The {rotate} keyword can only be used with the {single} style and +when adding a single molecule. It allows to specify the orientation +at which the molecule is inserted. The axis of rotation is +determined by the rotation vector (Rx,Ry,Rz) that goes through the +insertion point. The specified {theta} determines the angle of +rotation around that axis. Note that the direction of rotation for +the atoms around the rotation axis is consistent with the right-hand +rule: if your right-hand's thumb points along {R}, then your fingers +wrap around the axis in the direction of rotation. The {units} keyword determines the meaning of the distance units used to specify the coordinates of the one particle created by the {single} @@ -262,11 +264,15 @@ spacings. Atom IDs are assigned to created atoms in the following way. The collection of created atoms are assigned consecutive IDs that start immediately following the largest atom ID existing before the -create_atoms command was invoked. When a simulation is performed on -different numbers of processors, there is no guarantee a particular -created atom will be assigned the same ID. If molecules are being -created, molecule IDs are assigned to created molecules in a similar -fashion. +create_atoms command was invoked. This is done by the processor's +communicating the number of atoms they each own, the first processor +numbering its atoms from 1 to N1, the second processor from N1+1 to +N2, etc. Where N1 = number of atoms owned by the first processor, N2 += number owned by the second processor, etc. Thus when the same +simulation is performed on different numbers of processors, there is +no guarantee a particular created atom will be assigned the same ID in +both simulations. If molecules are being created, molecule IDs are +assigned to created molecules in a similar fashion. Aside from their ID, atom type, and xyz position, other properties of created atoms are set to default values, depending on which quantities diff --git a/doc/src/create_bonds.txt b/doc/src/create_bonds.txt index 5a87852169..6af69214d3 100644 --- a/doc/src/create_bonds.txt +++ b/doc/src/create_bonds.txt @@ -18,7 +18,7 @@ style = {many} or {single/bond} or {single/angle} or {single/dihedral} :ule,l group2-ID = ID of second group, bonds will be between atoms in the 2 groups btype = bond type of created bonds rmin = minimum distance between pair of atoms to bond together - rmax = minimum distance between pair of atoms to bond together + rmax = maximum distance between pair of atoms to bond together {single/bond} args = btype batom1 batom2 btype = bond type of new bond batom1,batom2 = atom IDs for two atoms in bond diff --git a/doc/src/delete_atoms.txt b/doc/src/delete_atoms.txt index f3dfc7eba9..1aa71d341f 100644 --- a/doc/src/delete_atoms.txt +++ b/doc/src/delete_atoms.txt @@ -80,7 +80,15 @@ deleted, then atom IDs are re-assigned so that they run from 1 to the number of atoms in the system. Note that this is not done for molecular systems (see the "atom_style"_atom_style.html command), regardless of the {compress} setting, since it would foul up the bond -connectivity that has already been assigned. +connectivity that has already been assigned. However, the +"reset_ids"_reset_ids.html command can be used after this command to +accomplish the same thing. + +Note that the re-assignement of IDs is not really a compression, where +gaps in atom IDs are removed by decrementing atom IDs that are larger. +Instead the IDs for all atoms are erased, and new IDs are assigned so +that the atoms owned by individual processors have consecutive IDs, as +the "create_atoms"_create_atoms.html command explains. A molecular system with fixed bonds, angles, dihedrals, or improper interactions, is one where the topology of the interactions is @@ -137,7 +145,7 @@ using molecule template files via the "molecule"_molecule.html and [Related commands:] -"create_atoms"_create_atoms.html +"create_atoms"_create_atoms.html, "reset_ids"_reset_ids.html [Default:] diff --git a/doc/src/dump.txt b/doc/src/dump.txt index 69a00eb473..438ff1d4e0 100644 --- a/doc/src/dump.txt +++ b/doc/src/dump.txt @@ -45,7 +45,7 @@ args = list of arguments for a particular style :l {xyz/gz} args = none {xyz/mpiio} args = none :pre -{custom} or {custom/gz} or {custom/mpiio} args = list of atom attributes :l +{custom} or {custom/gz} or {custom/mpiio} or {netcdf} or {netcdf/mpiio} args = list of atom attributes :l possible attributes = id, mol, proc, procp1, type, element, mass, x, y, z, xs, ys, zs, xu, yu, zu, xsu, ysu, zsu, ix, iy, iz, @@ -120,9 +120,10 @@ which dump output is written can also be controlled by a variable. See the "dump_modify every"_dump_modify.html command. Only information for atoms in the specified group is dumped. The -"dump_modify thresh and region"_dump_modify.html commands can also -alter what atoms are included. Not all styles support all these -options; see details below. +"dump_modify thresh and region and refresh"_dump_modify.html commands +can also alter what atoms are included. Not all styles support +these options; see details on the "dump_modify"_dump_modify.html doc +page. As described below, the filename determines the kind of output (text or binary or gzipped, one big file or one per timestep, one big file @@ -649,20 +650,7 @@ LAMMPS"_Section_start.html#start_3 section for more info. The {xtc} style is part of the MISC package. It is only enabled if LAMMPS was built with that package. See the "Making -LAMMPS"_Section_start.html#start_3 section for more info. This is -because some machines may not support the low-level XDR data format -that XTC files are written with, which will result in a compile-time -error when a low-level include file is not found. Putting this style -in a package makes it easy to exclude from a LAMMPS build for those -machines. However, the MISC package also includes two compatibility -header files and associated functions, which should be a suitable -substitute on machines that do not have the appropriate native header -files. This option can be invoked at build time by adding --DLAMMPS_XDR to the CCFLAGS variable in the appropriate low-level -Makefile, e.g. src/MAKE/Makefile.foo. This compatibility mode has -been tested successfully on Cray XT3/XT4/XT5 and IBM BlueGene/L -machines and should also work on IBM BG/P, and Windows XP/Vista/7 -machines. +LAMMPS"_Section_start.html#start_3 section for more info. [Related commands:] diff --git a/doc/src/dump_modify.txt b/doc/src/dump_modify.txt index db727c2d4f..6de6de545e 100644 --- a/doc/src/dump_modify.txt +++ b/doc/src/dump_modify.txt @@ -15,11 +15,13 @@ dump_modify dump-ID keyword values ... :pre dump-ID = ID of dump to modify :ulb,l one or more keyword/value pairs may be appended :l these keywords apply to various dump styles :l -keyword = {append} or {at} or {buffer} or {element} or {every} or {fileper} or {first} or {flush} or {format} or {image} or {label} or {nfile} or {pad} or {precision} or {region} or {scale} or {sort} or {thresh} or {unwrap} :l +keyword = {append} or {at} or {buffer} or {delay} or {element} or {every} or {fileper} or {first} or {flush} or {format} or {image} or {label} or {nfile} or {pad} or {precision} or {region} or {scale} or {sort} or {thresh} or {unwrap} :l {append} arg = {yes} or {no} {at} arg = N N = index of frame written upon first dump {buffer} arg = {yes} or {no} + {delay} arg = Dstep + Dstep = delay output until this timestep {element} args = E1 E2 ... EN, where N = # of atom types E1,...,EN = element name, e.g. C or Fe or Ga {every} arg = N @@ -41,6 +43,7 @@ keyword = {append} or {at} or {buffer} or {element} or {every} or {fileper} or { {pbc} arg = {yes} or {no} = remap atoms via periodic boundary conditions {precision} arg = power-of-10 value from 10 to 1000000 {region} arg = region-ID or "none" + {refresh} arg = c_ID = compute ID that supports a refresh operation {scale} arg = {yes} or {no} {sfactor} arg = coordinate scaling factor (> 0.0) {thermo} arg = {yes} or {no} @@ -174,6 +177,14 @@ extra buffering. :line +The {delay} keyword applies to all dump styles. No snapshots will be +output until the specified {Dstep} timestep or later. Specifying +{Dstep} < 0 is the same as turning off the delay setting. This is a +way to turn off unwanted output early in a simulation, for example, +during an equilibration phase. + +:line + The {element} keyword applies only to the dump {cfg}, {xyz}, and {image} styles. It associates element names (e.g. H, C, Fe) with LAMMPS atom types. See the list of element names at the bottom of @@ -407,25 +418,70 @@ nanometer accuracy, e.g. for N = 1000, the coordinates are written to :line -The {sfactor} and {tfactor} keywords only apply to the dump {xtc} -style. They allow customization of the unit conversion factors used -when writing to XTC files. By default they are initialized for -whatever "units"_units.html style is being used, to write out -coordinates in nanometers and time in picoseconds. I.e. for {real} -units, LAMMPS defines {sfactor} = 0.1 and {tfactor} = 0.001, since the -Angstroms and fmsec used by {real} units are 0.1 nm and 0.001 psec -respectively. If you are using a units system with distance and time -units far from nm and psec, you may wish to write XTC files with -different units, since the compression algorithm used in XTC files is -most effective when the typical magnitude of position data is between -10.0 and 0.1. +The {refresh} keyword only applies to the dump {custom}, {cfg}, +{image}, and {movie} styles. It allows an "incremental" dump file to +be written, by refreshing a compute that is used as a threshold for +determining which atoms are included in a dump snapshot. The +specified {c_ID} gives the ID of the compute. It is prefixed by "c_" +to indicate a compute, which is the only current option. At some +point, other options may be added, e.g. fixes or variables. -:line +NOTE: This keyword can only be specified once for a dump. Refreshes +of multiple computes cannot yet be performed. -The {thermo} keyword ({netcdf} only) triggers writing of "thermo"_thermo.html -information to the dump file alongside per-atom data. The data included in the -dump file is identical to the data specified by -"thermo_style"_thermo_style.html. +The definition and motivation of an incremental dump file is as +follows. Instead of outputting all atoms at each snapshot (with some +associated values), you may only wish to output the subset of atoms +with a value that has changed in some way compared to the value the +last time that atom was output. In some scenarios this can result in +a dramatically smaller dump file. If desired, by post-processing the +sequence of snapshots, the values for all atoms at all timesteps can +be inferred. + +A concrete example is a simulation of atom diffusion in a solid, +represented as atoms on a lattice. Diffusive hops are rare. Imagine +that when a hop occurs an atom moves more than a distance {Dhop}. For +any snapshot we only want to output atoms that have hopped since the +last snapshot. This can be accomplished with something the following +commands: + +variable Dhop equal 0.6 +variable check atom "c_dsp[4] > v_Dhop" +compute dsp all displace/atom refresh check +dump 1 all custom 20 tmp.dump id type x y z +dump_modify 1 append yes thresh c_dsp[4] > ${Dhop} refresh c_dsp :pre + +The "compute displace/atom"_compute_displace_atom.html command +calculates the displacement of each atom from its reference position. +The "4" index is the scalar displacement; 1,2,3 are the xyz components +of the displacement. The "dump_modify thresh"_dump_modify.html +command will cause only atoms that have displaced more than 0.6 +Angstroms to be output on a given snapshot (assuming metal units). +However, note that when an atom is output, we also need to update the +reference position for that atom to its new coordinates. So that it +will not be output in every snapshot thereafter. That reference +position is stored by "compute +displace/atom"_compute_displace_atom.html. So the dump_modify +{refresh} option triggers a call to compute displace/atom at the end +of every dump to perform that update. The {refresh check} option +shown as part of the "compute +displace/atom"_compute_displace_atom.html command enables the compute +to respond to the call from the dump command, and update the +appropriate reference positions. This is done be defining an +"atom-style variable"_variable.html, {check} in this example, which +calculates a Boolean value (0 or 1) for each atom, based on the same +criterion used by dump_modify thresh. + +See the "compute displace/atom"_compute_displace_atom.html command for +more details, including an example of how to produce output that +includes an initial snapshot with the reference position of all atoms. + +Note that only computes with a {refresh} option will work with +dump_modify refresh. See individual compute doc pages for details. +Currently, only compute displace/atom supports this option. Others +may be added at some point. If you use a compute that doesn't support +refresh operations, LAMMPS will not complain; dump_modify refresh will +simply do nothing. :line @@ -449,6 +505,21 @@ value of {no} means they are written in absolute distance units :line +The {sfactor} and {tfactor} keywords only apply to the dump {xtc} +style. They allow customization of the unit conversion factors used +when writing to XTC files. By default they are initialized for +whatever "units"_units.html style is being used, to write out +coordinates in nanometers and time in picoseconds. I.e. for {real} +units, LAMMPS defines {sfactor} = 0.1 and {tfactor} = 0.001, since the +Angstroms and fmsec used by {real} units are 0.1 nm and 0.001 psec +respectively. If you are using a units system with distance and time +units far from nm and psec, you may wish to write XTC files with +different units, since the compression algorithm used in XTC files is +most effective when the typical magnitude of position data is between +10.0 and 0.1. + +:line + The {sort} keyword determines whether lines of per-atom output in a snapshot are sorted or not. A sort value of {off} means they will typically be written in indeterminate order, either in serial or @@ -472,6 +543,13 @@ as well as memory, versus unsorted output. :line +The {thermo} keyword only applies the dump {netcdf} style. It +triggers writing of "thermo"_thermo.html information to the dump file +alongside per-atom data. The values included in the dump file are +identical to the values specified by "thermo_style"_thermo_style.html. + +:line + The {thresh} keyword only applies to the dump {custom}, {cfg}, {image}, and {movie} styles. Multiple thresholds can be specified. Specifying {none} turns off all threshold criteria. If thresholds are diff --git a/doc/src/fix_atc.txt b/doc/src/fix_atc.txt index 75a82f063a..49014f0591 100644 --- a/doc/src/fix_atc.txt +++ b/doc/src/fix_atc.txt @@ -90,13 +90,11 @@ likewise for this post-processing example: run 1000 :pre the mesh's linear interpolation functions can be used as the localization function - by using the field option: +by using the field option: fix AtC internal atc field - fix_modify AtC mesh create 1 1 1 box p p p - - ... + ... :pre Note coupling and post-processing can be combined in the same simulations using separate fixes. @@ -108,11 +106,10 @@ No information about this fix is written to "binary restart files"_restart.html. [Restrictions:] -Thermal and two_temperature (coupling) types use a Verlet time-integration algorithm. The hardy type does not contain its own time-integrator and must be used with a separate fix that does contain one, e.g. nve, nvt, etc. +Thermal and two_temperature (coupling) types use a Verlet time-integration algorithm. The hardy type does not contain its own time-integrator and must be used with a separate fix that does contain one, e.g. nve, nvt, etc. In addition, currently: -Currently, -- the coupling is restricted to thermal physics -- the FE computations are done in serial on each processor. :ul +the coupling is restricted to thermal physics :ulb,l +the FE computations are done in serial on each processor. :l,ule [Related commands:] diff --git a/doc/src/fix_bond_react.txt b/doc/src/fix_bond_react.txt new file mode 100644 index 0000000000..b5f9a73084 --- /dev/null +++ b/doc/src/fix_bond_react.txt @@ -0,0 +1,356 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +fix bond/react command :h3 + +[Syntax:] + +fix ID group-ID bond/react common_keyword values ... + react react-ID react-group-ID Nevery Rmin template-ID(pre-reacted) template-ID(post-reacted) map_file individual_keyword values ... + react react-ID react-group-ID Nevery Rmin template-ID(pre-reacted) template-ID(post-reacted) map_file individual_keyword values ... + react react-ID react-group-ID Nevery Rmin template-ID(pre-reacted) template-ID(post-reacted) map_file individual_keyword values ... + ... :pre + +ID, group-ID are documented in "fix"_fix.html command. Group-ID is ignored. :ulb,l +bond/react = style name of this fix command :l +zero or more common keyword/value pairs may be appended directly after 'bond/react' :l +these apply to all reaction specifications (below) :l +common_keyword = {stabilization} + {stabilization} values = group-ID xmax + group-ID = user-assigned ID of an internally-created dynamic group that excludes reacting atoms, and can be used by a subsequent time integration fix such as nvt, npt, or nve (cannot be 'all') + {xmax} value = distance + distance = xmax value that is used by an internally created "nve/limit"_nve_limit.html integrator +react = mandatory argument indicating new reaction specification + react-ID = user-assigned name for the reaction + react-group-ID = only atoms in this group are available for the reaction + Nevery = attempt reaction every this many steps :l + Rmin = bonding pair atoms separated by less than Rmin can initiate reaction (distance units) :l + template-ID(pre-reacted) = ID of a molecule template containing pre-reaction topology :l + template-ID(post-reacted) = ID of a molecule template containing post-reaction topology :l + map_file = name of file specifying corresponding atomIDs in the pre- and post-reacted templates :l + zero or more individual keyword/value pairs may be appended to each react argument :l + individual_keyword = {prob} or {stabilize_steps} :l + {prob} values = fraction seed + fraction = initiate reaction with this probability if otherwise eligible + seed = random number seed (positive integer) + {stabilize_steps} value = timesteps + timesteps = number of timesteps to apply internally created nve/limit.html :pre +:ule + +[Examples:] + +molecule mol1 pre_reacted_topology.txt +molecule mol2 post_reacted_topology.txt +fix 5 all bond/react stabilization no react myrxn1 all 1 3.25 mol1 mol2 map_file.txt + +molecule mol1 pre_reacted_rxn1.txt +molecule mol2 post_reacted_rxn1.txt +molecule mol3 pre_reacted_rxn2.txt +molecule mol4 post_reacted_rxn2.txt +fix 5 all bond/react stabilization yes nvt_grp .03 & + react myrxn1 all 1 3.25 mol1 mol2 map_file_rxn1.txt prob 0.50 12345 & + react myrxn2 all 1 2.75 mol3 mol4 map_file_rxn2.txt prob 0.25 12345 +fix 6 nvt_grp nvt temp 300 300 100 # system-wide thermostat must be defined after bond/react :pre + +[Description:] + +Initiate complex covalent bonding (topology) changes. These topology +changes will be referred to as "reactions" throughout this +documentation. Topology changes are defined in pre- and post-reaction +molecule templates and can include creation and deletion of bonds, +angles, dihedrals, impropers, bond-types, angle-types, dihedral-types, +atom-types, or atomic charges. + +Fix bond/react does not use quantum mechanical (eg. fix qmmm) or +pairwise bond-order potential (eg. Tersoff or AIREBO) methods to +determine bonding changes a priori. Rather, it uses a distance-based +probabilistic criteria to effect predetermined topology changes in +simulations using standard force fields. + +This fix was created to facilitate the dynamic creation of polymeric, +amorphous or highly-crosslinked systems. A suggested workflow for +using this fix is: 1) identify a reaction to be simulated 2) build a +molecule template of the reaction site before the reaction has +occurred 3) build a molecule template of the reaction site after the +reaction has occurred 4) create a map that relates the +template-atom-IDs of each atom between pre- and post-reaction molecule +templates 5) fill a simulation box with molecules and run a simulation +with fix/bond react. + +Only one 'fix bond/react' command can be used at a time. Multiple +reactions can be simultaneously applied by specifying multiple 'react' +arguments to a single 'fix bond/react' command. This syntax is +necessary because the 'common keywords' are applied to all reactions. + +The {stabilization} keyword enables reaction site stabilization. +Reaction site stabilization is performed by including reacting atoms +in an internally created fix "nve/limit"_fix_nve_limit.html time +integrator for a set number of timesteps given by the +{stabilize_steps} keyword. While reacting atoms are being time +integrated by the internal nve/limit, they are prevented from being +involved in any new reactions. The {xmax} value keyword should +typically be set to the maximum distance that non-reacting atoms move +during the simulation. + +The group-ID set using the {stabilization} keyword should be a +previously unused group-ID. The fix bond/react command creates a +"dynamic group"_group.html of this name that excludes reacting atoms. +This dynamic group-ID should then be used by a subsequent system-wide +time integrator, as shown in the second example above. It is necessary +to place the time integration command after the fix bond/react command +due to the internal dynamic grouping performed by fix bond/react. + +The following comments pertain to each 'react' argument: + +A check for possible new reaction sites is performed every Nevery +timesteps. + +Two conditions must be met for a reaction to occur. First a bonding +atom pair must be identified. Second, the topology surrounding the +bonding atom pair must match the topology of the pre-reaction +template. If both these conditions are met, the reaction site is +modified to match the post-reaction template. + +A bonding atom pair will be identified if several conditions are met. +First, a pair of atoms within the specified react-group-ID of type +typei and typej must be within a distance Rmin of each other. The atom +types typei and typej are specified in the pre- and post-reaction +templates. The distance calculation uses the pair neighbor list, +therefore bonded neighbor exclusions may prevent a reaction between +1st, 2nd or 3rd bonded neighbor atoms. If multiple bonding atom pairs +are identified for an atom, the closest bonding atom partner is set as +its "nearest" bonding partner. Then, if both an atomi and atomj have +each other as their nearest bonding partners, these two atoms are +identified as the bonding atom pair of the reaction site. Once this +unique bonding atom pair is identified for each reaction, there could +two or more reactions that involve a given atom on the same timestep. +If this is the case, only one such reaction is permitted to occur. +This reaction is chosen randomly from all potential reactions. This +capability allows e.g. for different reaction pathways to proceed from +identical reaction sites with user-specified probabilities. + +The pre-reacted molecule template is specified by a molecule command. +This molecule template file contains a sample reaction site and its +surrounding topology. As described below, the bonding atom pairs of +the pre-reacted template are specified by atom ID in the map file. The +pre-reacted molecule template should contain as few atoms as possible +while still completely describing the topology of all atoms affected +by the reaction. For example, if the force field contains dihedrals, +the pre-reacted template should contain any atom within three bonds of +reacting atoms. + +Some atoms in the pre-reacted template that are not reacting may have +missing topology with respect to the simulation. For example, the +pre-reacted template may contain an atom that would connect to the +rest of a long polymer chain. These are referred to as edge atoms, and +are also specified in the map file. + +Note that some care must be taken when a building a molecule template +for a given simulation. All atom types in the pre-reacted template +must be the same as those of a potential reaction site in the +simulation. A detailed discussion of matching molecule template atom +types with the simulation is provided on the "molecule"_molecule.html +command page. + +The post-reacted molecule template contains a sample of the reaction +site and its surrounding topology after the reaction has occurred. It +must contain the same number of atoms as the pre-reacted template. A +one-to-one correspondence between the atom IDs in the pre- and +post-reacted templates is specified in the map file as described +below. Note that during a reaction, an atom, bond, etc. type may +change to one that was previously not present in the simulation. These +new types must also be defined during the setup of a given simulation. +A discussion of correctly handling this is also provided on the +"molecule"_molecule.html command page. + +The map file is a text document with the following format: + +Format of the map file + +A map file has a header and a body. The header appears first. The +first line of the header is always skipped; it typically contains a +description of the file. Lines can have a trailing comment starting +with '#' that is ignored. If the line is blank (only whitespace after +comment is deleted), it is skipped. If the line contains a header +keyword, the corresponding value(s) is read from the line. If it +doesn't contain a header keyword, the line begins the body of the +file. + +The header contains one mandatory keyword and one optional keyword. +The mandatory keyword is 'equivalences' and the optional keyword is +'edgeIDs.' These specify the number of atoms in the pre- and +post-reacted templates and the number of edge atoms in pre-reacted +template, respectively. + +The body contains two mandatory sections and one optional section. The +first section begins with the keyword 'BondingIDs' and lists the atom +IDs of the bonding atom pair in the pre-reacted molecule template. The +second mandatory section begins with the keyword 'Equivalences' and +lists a one-to-one correspondence between atom IDs of the pre- and +post-reacted templates. The optional section begins with the keyword +'EdgeIDs' and list the atom IDs of edge atoms in the pre-reacted +molecule template. + +Format of the header of the map file + +These are the recognized header keywords. Header lines can come in any +order. The value(s) are read from the beginning of the line. Thus the +keyword 'equivalences' should be in a line like "25 equivalences." + +equivalences = # of atoms in the pre- and post-reacted molecule +templates edgeIDs = # of edge atoms in the pre-reacted molecule template :pre + +The edgeIDs keyword is optional. + +Format of the body of the map file + +These are the section keywords for the body of the file. + +BondingIDs, EdgeIDs = list of atom IDs of bonding and edge atoms in +the pre-reacted molecule template + +Equivalences = a two column list where the first column is an atom ID +of the pre-reacted molecule template, and the second column is the +corresponding atom ID of the post-reacted molecule template + +The bondingIDs section will always contain two atom IDs, corresponding +to the bonding atom pairs of the pre-reacted map file. The +Equivalences section will contain as many rows as there are atoms in +the pre- and post-reacted molecule templates. The edgeIDs section is +optional, but would contain an atom ID for each edge atom in the +pre-reacted molecule template. + +A sample map file is given below: + +:line + +# This is a map file :pre + +2 edgeIDs +7 equivalences :pre + +BondingIDs :pre + +3 5 :pre + +EdgeIDs :pre + +1 7 :pre + +Equivalences :pre + +1 1 +2 2 +3 3 +4 4 +5 5 +6 6 +7 7 :pre + +:line + +Once a reaction site has been successfully identified, data structures +within LAMMPS that store bond topology are updated to reflect the +post-reacted molecule template. All force fields with fixed bonds, +angles, dihedrals or impropers are supported. + +A few capabilities to note: 1) You may specify as many 'react' +arguments as desired. For example, you could break down a complicated +reaction mechanism into several reaction steps, each defined by its +own 'react' argument. 2) While typically a bond is formed between the +bonding atom pairs specified in the pre-reacted molecule template, +this is not required. + +The optional keywords deal with the probability of a given reaction +occurring as well as the stable equilibration of each reaction site as +it occurs. + +The {prob} keyword can affect whether an eligible reaction actually +occurs. The fraction setting must be a value between 0.0 and 1.0. A +uniform random number between 0.0 and 1.0 is generated and the +eligible reaction only occurs if the random number is less than the +fraction. + +The {stabilize_steps} keyword allows for the specification of how many +timesteps a reaction site is stabilized before being returned to the +overall system thermostat. + +In order to produce the most physical behavior, this 'reaction site +equilibration time' should be tuned to be as small as possible while +retaining stability for a given system or reaction step. After a +limited number of case studies, this number has been set to a default +of 60 timesteps. Ideally, it should be individually tuned for each fix +reaction step. Note that in some situations, decreasing rather than +increasing this parameter will result in an increase in stability. + +A few other considerations: + +It may be beneficial to ensure reacting atoms are at a certain +temperature before being released to the overall thermostat. For this, +you can use the internally-created dynamic group named +"bond_react_MASTER_group." For example, adding the following command +would thermostat the group of all atoms currently involved in a +reaction: + +fix 1 bond_react_MASTER_group temp/rescale 1 300 300 10 1 + +NOTE: This command must be added after the fix bond/react command, and +will apply to all reaction steps. + +Computationally, each timestep this fix operates, it loops over +neighbor lists and computes distances between pairs of atoms in the +list. It also communicates between neighboring processors to +coordinate which bonds are created. All of these operations increase +the cost of a timestep. Thus you should be cautious about invoking +this fix too frequently. + +You can dump out snapshots of the current bond topology via the dump +local command. + +:line + +[Restart, fix_modify, output, run start/stop, minimize info:] + +No information about this fix is written to "binary restart +files"_restart.html. None of the "fix_modify"_fix_modify.html options +are relevant to this fix. + +This fix computes one statistic for each 'react' argument that it +stores in a global vector, of length 'number of react arguments', that +can be accessed by various "output +commands"_Section_howto.html#howto_15. The vector values calculated by +this fix are "intensive". + +These is 1 quantity for each react argument: + +(1) cumulative # of reactions occurred :ul + +No parameter of this fix can be used with the {start/stop} keywords of +the "run"_run.html command. This fix is not invoked during "energy +minimization"_minimize.html. + +[Restrictions:] + +This fix is part of the USER-MISC package. It is only enabled if +LAMMPS was built with that package. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info. + +[Related commands:] + +"fix bond/create"_fix_bond_create.html, "fix +bond/break"_fix_bond_break.html, "fix bond/swap"_fix_bond_swap.html, +"dump local"_dump.html, "special_bonds"_special_bonds.html + +[Default:] + +The option defaults are stabilization = no, stabilize_steps = 60 + +:line + +:link(Gissinger) [(Gissinger)] Gissinger, Jensen and Wise, Polymer, +128, 211 (2017). diff --git a/doc/src/fix_cmap.txt b/doc/src/fix_cmap.txt index e80154bccf..f8de2b4efe 100644 --- a/doc/src/fix_cmap.txt +++ b/doc/src/fix_cmap.txt @@ -120,6 +120,10 @@ quantity being minimized), you MUST enable the [Restrictions:] +To function as expected this fix command must be issued {before} a +"read_data"_read_data.html command but {after} a +"read_restart"_read_restart.html command. + This fix can only be used if LAMMPS was built with the MOLECULE package. See the "Making LAMMPS"_Section_start.html#start_3 section for more info on packages. diff --git a/doc/src/fix_controller.txt b/doc/src/fix_controller.txt index cd4d6adfdf..cfb26138fd 100644 --- a/doc/src/fix_controller.txt +++ b/doc/src/fix_controller.txt @@ -83,7 +83,7 @@ the following dynamic equation: :c,image(Eqs/fix_controller1.jpg) where {c} is the continuous time analog of the control variable, -{e}={pvar}-{setpoint} is the error in the process variable, and +{e} ={pvar}-{setpoint} is the error in the process variable, and {alpha}, {Kp}, {Ki}, and {Kd} are constants set by the corresponding keywords described above. The discretized version of this equation is: @@ -106,10 +106,10 @@ the value of {alpha} to reflect this, while leaving {Kp}, {Ki}, and When choosing the values of the four constants, it is best to first pick a value and sign for {alpha} that is consistent with the magnitudes and signs of {pvar} and {cvar}. The magnitude of {Kp} -should then be tested over a large positive range keeping {Ki}={Kd}=0. +should then be tested over a large positive range keeping {Ki} = {Kd} =0. A good value for {Kp} will produce a fast response in {pvar}, without overshooting the {setpoint}. For many applications, proportional -feedback is sufficient, and so {Ki}={Kd}=0 can be used. In cases where +feedback is sufficient, and so {Ki} = {Kd} =0 can be used. In cases where there is a substantial lag time in the response of {pvar} to a change in {cvar}, this can be counteracted by increasing {Kd}. In situations where {pvar} plateaus without reaching {setpoint}, this can be diff --git a/doc/src/fix_deform.txt b/doc/src/fix_deform.txt index 12d84e8fcb..c870c73bdc 100644 --- a/doc/src/fix_deform.txt +++ b/doc/src/fix_deform.txt @@ -92,7 +92,7 @@ This fix can be used to perform non-equilibrium MD (NEMD) simulations of a continuously strained system. See the "fix nvt/sllod"_fix_nvt_sllod.html and "compute temp/deform"_compute_temp_deform.html commands for more details. Note -that simulation of a continuously extended (extensional flow) system +that simulation of a continuously extended system (extensional flow) can be modeled using the "USER-UEF package"_Section_packages.html#USER-UEF and its "fix commands"_fix_nh_uef.html. diff --git a/doc/src/fix_gcmc.txt b/doc/src/fix_gcmc.txt index 405738276f..38f0fb95ce 100644 --- a/doc/src/fix_gcmc.txt +++ b/doc/src/fix_gcmc.txt @@ -26,16 +26,20 @@ zero or more keyword/value pairs may be appended to args :l keyword = {mol}, {region}, {maxangle}, {pressure}, {fugacity_coeff}, {full_energy}, {charge}, {group}, {grouptype}, {intra_energy}, {tfac_insert}, or {overlap_cutoff} {mol} value = template-ID template-ID = ID of molecule template specified in a separate "molecule"_molecule.html command + {mcmoves} values = Patomtrans Pmoltrans Pmolrotate + Patomtrans = proportion of atom translation MC moves + Pmoltrans = proportion of molecule translation MC moves + Pmolrotate = proportion of molecule rotation MC moves {rigid} value = fix-ID fix-ID = ID of "fix rigid/small"_fix_rigid.html command {shake} value = fix-ID fix-ID = ID of "fix shake"_fix_shake.html command {region} value = region-ID - region-ID = ID of region where MC moves are allowed + region-ID = ID of region where GCMC exchanges and MC moves are allowed {maxangle} value = maximum molecular rotation angle (degrees) {pressure} value = pressure of the gas reservoir (pressure units) {fugacity_coeff} value = fugacity coefficient of the gas reservoir (unitless) - {full_energy} = compute the entire system energy when performing MC moves + {full_energy} = compute the entire system energy when performing GCMC exchanges and MC moves {charge} value = charge of inserted atoms (charge units) {group} value = group-ID group-ID = group-ID for inserted atoms (string) @@ -56,35 +60,43 @@ fix 4 my_gas gcmc 1 10 10 1 123456543 300.0 -12.5 1.0 region disk :pre [Description:] This fix performs grand canonical Monte Carlo (GCMC) exchanges of -atoms or molecules of the given type with an imaginary ideal gas +atoms or molecules with an imaginary ideal gas reservoir at the specified T and chemical potential (mu) as discussed -in "(Frenkel)"_#Frenkel. If used with the "fix nvt"_fix_nh.html +in "(Frenkel)"_#Frenkel. It also +attempts Monte Carlo (MC) moves (translations and molecule +rotations) within the simulation cell or +region. If used with the "fix nvt"_fix_nh.html command, simulations in the grand canonical ensemble (muVT, constant chemical potential, constant volume, and constant temperature) can be performed. Specific uses include computing isotherms in microporous materials, or computing vapor-liquid coexistence curves. -Every N timesteps the fix attempts a number of GCMC exchanges -(insertions or deletions) of gas atoms or molecules of the given type -between the simulation cell and the imaginary reservoir. It also -attempts a number of Monte Carlo moves (translations and molecule -rotations) of gas of the given type within the simulation cell or -region. The average number of attempted GCMC exchanges is X. The -average number of attempted MC moves is M. M should typically be +Every N timesteps the fix attempts both GCMC exchanges +(insertions or deletions) and MC moves of gas atoms or molecules. +On those timesteps, the average number of attempted GCMC exchanges is X, +while the average number of attempted MC moves is M. +For GCMC exchanges of either molecular or atomic gasses, +these exchanges can be either deletions or insertions, +with equal probability. + +The possible choices for MC moves are translation of an atom, +translation of a molecule, and rotation of a molecule. +The relative amounts of each are determined by the optional +{mcmoves} keyword (see below). +The default behavior is as follows. +If the {mol} keyword is used, only molecule translations +and molecule rotations are performed with equal probability. +Conversely, if the {mol} keyword is not used, only atom +translations are performed. +M should typically be chosen to be approximately equal to the expected number of gas atoms or molecules of the given type within the simulation cell or region, -which will result in roughly one MC translation per atom or molecule +which will result in roughly one MC move per atom or molecule per MC cycle. -For MC moves of molecular gasses, rotations and translations are each -attempted with 50% probability. For MC moves of atomic gasses, -translations are attempted 100% of the time. For MC exchanges of -either molecular or atomic gasses, deletions and insertions are each -attempted with 50% probability. - -All inserted particles are always assigned to two groups: the default -group "all" and the group specified in the fix gcmc command (which can -also be "all"). In addition, particles are also added to any groups +All inserted particles are always added to two groups: the default +group "all" and the fix group specified in the fix command. +In addition, particles are also added to any groups specified by the {group} and {grouptype} keywords. If inserted particles are individual atoms, they are assigned the atom type given by the type argument. If they are molecules, the type argument has no @@ -92,9 +104,15 @@ effect and must be set to zero. Instead, the type of each atom in the inserted molecule is specified in the file read by the "molecule"_molecule.html command. -This fix cannot be used to perform MC insertions of gas atoms or -molecules other than the exchanged type, but MC deletions, -translations, and rotations can be performed on any atom/molecule in +NOTE: Care should be taken to apply fix gcmc only to +a group that contains only those atoms and molecules +that you wish to manipulate using Monte Carlo. +Hence it is generally not a good idea to specify +the default group "all" in the fix command, although it is allowed. + +This fix cannot be used to perform GCMC insertions of gas atoms or +molecules other than the exchanged type, but GCMC deletions, +and MC translations, and rotations can be performed on any atom/molecule in the fix group. All atoms in the simulation cell can be moved using regular time integration translations, e.g. via "fix nvt"_fix_nh.html, resulting in a hybrid GCMC+MD simulation. A smaller-than-usual @@ -150,8 +168,8 @@ about this point. Individual atoms are inserted, unless the {mol} keyword is used. It specifies a {template-ID} previously defined using the "molecule"_molecule.html command, which reads a file that defines the -molecule. The coordinates, atom types, charges, etc, as well as any -bond/angle/etc and special neighbor information for the molecule can +molecule. The coordinates, atom types, charges, etc., as well as any +bonding and special neighbor information for the molecule can be specified in the molecule file. See the "molecule"_molecule.html command for details. The only settings required to be in this file are the coordinates and types of atoms in the molecule. @@ -162,7 +180,7 @@ error when it tries to find bonded neighbors. LAMMPS will warn you if any of the atoms eligible for deletion have a non-zero molecule ID, but does not check for this at the time of deletion. -If you wish to insert molecules via the {mol} keyword, that will be +If you wish to insert molecules using the {mol} keyword that will be treated as rigid bodies, use the {rigid} keyword, specifying as its value the ID of a separate "fix rigid/small"_fix_rigid.html command which also appears in your input script. @@ -178,6 +196,15 @@ their bonds or angles constrained via SHAKE, use the {shake} keyword, specifying as its value the ID of a separate "fix shake"_fix_shake.html command which also appears in your input script. +Optionally, users may specify the relative amounts of different MC +moves using the {mcmoves} keyword. The values {Patomtrans}, +{Pmoltrans}, {Pmolrotate} specify the average proportion of +atom translations, molecule translations, and molecule rotations, +respectively. The values must be non-negative integers or real +numbers, with at least one non-zero value. For example, (10,30,0) +would result in 25% of the MC moves being atomic translations, 75% +molecular translations, and no molecular rotations. + Optionally, users may specify the maximum rotation angle for molecular rotations using the {maxangle} keyword and specifying the angle in degrees. Rotations are performed by generating a random point on the @@ -188,19 +215,19 @@ to the unit vector defined by the point on the unit sphere. The same procedure is used for randomly rotating molecules when they are inserted, except that the maximum angle is 360 degrees. -Note that fix GCMC does not use configurational bias MC or any other +Note that fix gcmc does not use configurational bias MC or any other kind of sampling of intramolecular degrees of freedom. Inserted molecules can have different orientations, but they will all have the same intramolecular configuration, which was specified in the molecule command input. For atomic gasses, inserted atoms have the specified atom type, but -deleted atoms are any atoms that have been inserted or that belong to -the user-specified fix group. For molecular gasses, exchanged +deleted atoms are any atoms that have been inserted or that already +belong to the fix group. For molecular gasses, exchanged molecules use the same atom types as in the template molecule supplied by the user. In both cases, exchanged atoms/molecules are assigned to -two groups: the default group "all" and the group specified in the fix -gcmc command (which can also be "all"). +two groups: the default group "all" and the fix group +(which can also be "all"). The chemical potential is a user-specified input parameter defined as: @@ -241,13 +268,16 @@ which case the user-specified chemical potential is ignored. The user may also specify the fugacity coefficient phi using the {fugacity_coeff} keyword, which defaults to unity. -The {full_energy} option means that fix GCMC will compute the total -potential energy of the entire simulated system. The total system -energy before and after the proposed GCMC move is then used in the +The {full_energy} option means that the fix calculates the total +potential energy of the entire simulated system, instead of just +the energy of the part that is changed. The total system +energy before and after the proposed GCMC exchange or MC move +is then used in the Metropolis criterion to determine whether or not to accept the -proposed GCMC move. By default, this option is off, in which case only -partial energies are computed to determine the difference in energy -that would be caused by the proposed GCMC move. +proposed change. By default, this option is off, +in which case only +partial energies are computed to determine the energy difference +due to the proposed change. The {full_energy} option is needed for systems with complicated potential energy calculations, including the following: @@ -263,10 +293,11 @@ In these cases, LAMMPS will automatically apply the {full_energy} keyword and issue a warning message. When the {mol} keyword is used, the {full_energy} option also includes -the intramolecular energy of inserted and deleted molecules. If this +the intramolecular energy of inserted and deleted molecules, whereas +this energy is not included when {full_energy} is not used. If this is not desired, the {intra_energy} keyword can be used to define an amount of energy that is subtracted from the final energy when a -molecule is inserted, and added to the initial energy when a molecule +molecule is inserted, and subtracted from the initial energy when a molecule is deleted. For molecules that have a non-zero intramolecular energy, this will ensure roughly the same behavior whether or not the {full_energy} option is used. @@ -291,7 +322,8 @@ include: "efield"_fix_efield.html, "gravity"_fix_gravity.html, "temp/berendsen"_fix_temp_berendsen.html, "temp/rescale"_fix_temp_rescale.html, and "wall fixes"_fix_wall.html. For that energy to be included in the total potential energy of the -system (the quantity used when performing GCMC moves), you MUST enable +system (the quantity used when performing GCMC exchange and MC moves), +you MUST enable the "fix_modify"_fix_modify.html {energy} option for that fix. The doc pages for individual "fix"_fix.html commands specify if this should be done. @@ -305,9 +337,14 @@ about simulating non-neutral systems with kspace on. Use of this fix typically will cause the number of atoms to fluctuate, therefore, you will want to use the -"compute_modify"_compute_modify.html command to insure that the +"compute_modify dynamic/dof"_compute_modify.html command to insure that the current number of atoms is used as a normalizing factor each time -temperature is computed. Here is the necessary command: +temperature is computed. A simple example of this is: + +compute_modify thermo_temp dynamic yes :pre + +A more complicated example is listed earlier on this page +in the context of NVT dynamics. NOTE: If the density of the cell is initially very small or zero, and increases to a much larger density after a period of equilibration, @@ -327,17 +364,9 @@ assigning an infinite positive energy to all new configurations that place any pair of atoms closer than the specified overlap cutoff distance. -compute_modify thermo_temp dynamic yes :pre - -If LJ units are used, note that a value of 0.18292026 is used by this -fix as the reduced value for Planck's constant. This value was -derived from LJ parameters for argon, where h* = h/sqrt(sigma^2 * -epsilon * mass), sigma = 3.429 angstroms, epsilon/k = 121.85 K, and -mass = 39.948 amu. - -The {group} keyword assigns all inserted atoms to the +The {group} keyword adds all inserted atoms to the "group"_group.html of the group-ID value. The {grouptype} keyword -assigns all inserted atoms of the specified type to the +adds all inserted atoms of the specified type to the "group"_group.html of the group-ID value. [Restart, fix_modify, output, run start/stop, minimize info:] @@ -384,7 +413,8 @@ Can be run in parallel, but aspects of the GCMC part will not scale well in parallel. Only usable for 3D simulations. When using fix gcmc in combination with fix shake or fix rigid, -only gcmc exchange moves are supported. +only GCMC exchange moves are supported, so the argument +{M} must be zero. Note that very lengthy simulations involving insertions/deletions of billions of gas molecules may run out of atom or molecule IDs and @@ -409,7 +439,9 @@ the user for each subsequent fix gcmc command. [Default:] The option defaults are mol = no, maxangle = 10, overlap_cutoff = 0.0, -fugacity_coeff = 1, and full_energy = no, +fugacity_coeff = 1.0, intra_energy = 0.0, tfac_insert = 1.0. +(Patomtrans, Pmoltrans, Pmolrotate) = (1, 0, 0) for mol = no and +(0, 1, 1) for mol = yes. full_energy = no, except for the situations where full_energy is required, as listed above. diff --git a/doc/src/fix_halt.txt b/doc/src/fix_halt.txt index ced489a54c..08043eb5fb 100644 --- a/doc/src/fix_halt.txt +++ b/doc/src/fix_halt.txt @@ -64,10 +64,10 @@ not performed once every {N} steps by this command. Instead it is performed (typically) only a small number of times and the elapsed times are used to predict when the end-of-the-run will be. Both of these attributes can be useful when performing benchmark calculations -for a desired length of time with minmimal overhead. For example, if +for a desired length of time with minimal overhead. For example, if a run is performing 1000s of timesteps/sec, the overhead for syncing the timer frequently across a large number of processors may be -non-negligble. +non-negligible. Equal-style variables evaluate to a numeric value. See the "variable"_variable.html command for a description. They calculate @@ -125,7 +125,7 @@ to the screen and logfile when the halt condition is triggered. If {message} is set to yes, a one line message with the values that triggered the halt is printed. If {message} is set to no, no message is printed; the run simply exits. The latter may be desirable for -post-processing tools that extract thermodyanmic information from log +post-processing tools that extract thermodynamic information from log files. [Restart, fix_modify, output, run start/stop, minimize info:] diff --git a/doc/src/fix_mvv_dpd.txt b/doc/src/fix_mvv_dpd.txt index 3c1c1a7cba..fb3c6fe888 100644 --- a/doc/src/fix_mvv_dpd.txt +++ b/doc/src/fix_mvv_dpd.txt @@ -44,7 +44,7 @@ the velocity for the force evaluation: where the parameter λ depends on the specific choice of DPD parameters, and needs to be tuned on a -case-by-case basis. Specification of a {lambda} value is opttional. +case-by-case basis. Specification of a {lambda} value is optional. If specified, the setting must be from 0.0 to 1.0. If not specified, a default value of 0.5 is used, which effectively reproduces the standard velocity-Verlet (VV) scheme. For more details, see diff --git a/doc/src/fix_neb.txt b/doc/src/fix_neb.txt index 73b3e31266..5d18c39d99 100644 --- a/doc/src/fix_neb.txt +++ b/doc/src/fix_neb.txt @@ -113,9 +113,9 @@ keeping the replicas equally spaced. :line -The keyword {perp} specifies if and how a perpendicual nudging force +The keyword {perp} specifies if and how a perpendicular nudging force is computed. It adds a spring force perpendicular to the path in -order to prevent the path from becoming too kinky. It can +order to prevent the path from becoming too strongly kinked. It can significantly improve the convergence of the NEB calculation when the resolution is poor. I.e. when few replicas are used; see "(Maras)"_#Maras1 for details. @@ -138,17 +138,17 @@ By default, no additional forces act on the first and last replicas during the NEB relaxation, so these replicas simply relax toward their respective local minima. By using the key word {end}, additional forces can be applied to the first and/or last replicas, to enable -them to relax toward a MEP while constraining their energy. +them to relax toward a MEP while constraining their energy E to the +target energy ETarget. -The interatomic force Fi for the specified replica becomes: +If ETarget>E, the interatomic force Fi for the specified replica becomes: Fi = -Grad(V) + (Grad(V) dot T' + (E-ETarget)*Kspring3) T', {when} Grad(V) dot T' < 0 Fi = -Grad(V) + (Grad(V) dot T' + (ETarget- E)*Kspring3) T', {when} Grad(V) dot T' > 0 :pre -where E is the current energy of the replica and ETarget is the target -energy. The "spring" constant on the difference in energies is the -specified {Kspring3} value. +The "spring" constant on the difference in energies is the specified +{Kspring3} value. When {estyle} is specified as {first}, the force is applied to the first replica. When {estyle} is specified as {last}, the force is @@ -183,10 +183,9 @@ After converging a NEB calculation using an {estyle} of have a larger energy than the first replica. If this is not the case, the path is probably not a MEP. -Finally, note that if the last replica converges toward a local -minimum which has a larger energy than the energy of the first -replica, a NEB calculation using an {estyle} of {last/efirst} or -{last/efirst/middle} cannot reach final convergence. +Finally, note that the last replica may never reach the target energy +if it is stuck in a local minima which has a larger energy than the +target energy. [Restart, fix_modify, output, run start/stop, minimize info:] diff --git a/doc/src/fix_property_atom.txt b/doc/src/fix_property_atom.txt index aef534ad25..10bb89c94c 100644 --- a/doc/src/fix_property_atom.txt +++ b/doc/src/fix_property_atom.txt @@ -111,6 +111,10 @@ need to communicate their new values to/from ghost atoms, an operation that can be invoked from within a "pair style"_pair_style.html or "fix"_fix.html or "compute"_compute.html that you write. +NOTE: If this fix is defined [after] the simulation box is created, +a 'run 0' command should be issued to properly initialize the storage +created by this fix. + :line This fix is one of a small number that can be defined in an input @@ -155,7 +159,7 @@ these commands could be used: fix prop all property/atom mol variable cluster atom ((id-1)/10)+1 -set id * mol v_cluster :pre +set atom * mol v_cluster :pre The "atom-style variable"_variable.html will create values for atoms with IDs 31,32,33,...40 that are 4.0,4.1,4.2,...,4.9. When the diff --git a/doc/src/fix_python.txt b/doc/src/fix_python_invoke.txt similarity index 89% rename from doc/src/fix_python.txt rename to doc/src/fix_python_invoke.txt index c6e1ad9dac..787940d9eb 100644 --- a/doc/src/fix_python.txt +++ b/doc/src/fix_python_invoke.txt @@ -6,14 +6,14 @@ :line -fix python command :h3 +fix python/invoke command :h3 [Syntax:] -fix ID group-ID python N callback function_name :pre +fix ID group-ID python/invoke N callback function_name :pre ID, group-ID are ignored by this fix :ulb,l -python = style name of this fix command :l +python/invoke = style name of this fix command :l N = execute every N steps :l callback = {post_force} or {end_of_step} :l {post_force} = callback after force computations on atoms every N time steps @@ -36,8 +36,8 @@ def end_of_step_callback(lammps_ptr): # access LAMMPS state using Python interface """ :pre -fix pf all python 50 post_force post_force_callback -fix eos all python 50 end_of_step end_of_step_callback :pre +fix pf all python/invoke 50 post_force post_force_callback +fix eos all python/invoke 50 end_of_step end_of_step_callback :pre [Description:] diff --git a/doc/src/fix_python_move.txt b/doc/src/fix_python_move.txt new file mode 100644 index 0000000000..f10f607a9b --- /dev/null +++ b/doc/src/fix_python_move.txt @@ -0,0 +1,102 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +fix python/move command :h3 + +[Syntax:] + +fix python/move pymodule.CLASS :pre + +pymodule.CLASS = use class [CLASS] in module/file [pymodule] to compute how to move atoms + +[Examples:] + +fix 1 all python/move py_nve.NVE +fix 1 all python/move py_nve.NVE_OPT :pre + +[Description:] + +The {python/move} fix style provides a way to define ways how particles +are moved during an MD run from python script code, that is loaded from +a file into LAMMPS and executed at the various steps where other fixes +can be executed. This python script must contain specific python class +definitions. + +This allows to implement complex position updates and also modified +time integration methods. Due to python being an interpreted language, +however, the performance of this fix can be moderately to significantly +slower than the corresponding C++ code. For specific cases, this +performance penalty can be limited through effective use of NumPy. + +:line + +The python module file has to start with the following code: + +from __future__ import print_function +import lammps +import ctypes +import traceback +import numpy as np +# +class LAMMPSFix(object): + def __init__(self, ptr, group_name="all"): + self.lmp = lammps.lammps(ptr=ptr) + self.group_name = group_name +# +class LAMMPSFixMove(LAMMPSFix): + def __init__(self, ptr, group_name="all"): + super(LAMMPSFixMove, self).__init__(ptr, group_name) +# + def init(self): + pass +# + def initial_integrate(self, vflag): + pass +# + def final_integrate(self): + pass +# + def initial_integrate_respa(self, vflag, ilevel, iloop): + pass +# + def final_integrate_respa(self, ilevel, iloop): + pass +# + def reset_dt(self): + pass :pre + +Any classes implementing new atom motion functionality have to be +derived from the [LAMMPSFixMove] class, overriding the available +methods as needed. + +Examples for how to do this are in the {examples/python} folder. + +:line + +[Restart, fix_modify, output, run start/stop, minimize info:] + +No information about this fix is written to "binary restart +files"_restart.html. None of the "fix_modify"_fix_modify.html options +are relevant to this fix. No global or per-atom quantities are stored +by this fix for access by various "output +commands"_Section_howto.html#howto_15. No parameter of this fix can +be used with the {start/stop} keywords of the "run"_run.html command. +This fix is not invoked during "energy minimization"_minimize.html. + +[Restrictions:] + +This pair style is part of the PYTHON package. It is only enabled if +LAMMPS was built with that package. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info. + +[Related commands:] + +"fix nve"_fix_nve.html, "fix python/invoke"_fix_python_invoke.html + +[Default:] none + diff --git a/doc/src/fix_reax_bonds.txt b/doc/src/fix_reax_bonds.txt index 54aa7faef8..3f8f237de1 100644 --- a/doc/src/fix_reax_bonds.txt +++ b/doc/src/fix_reax_bonds.txt @@ -34,6 +34,8 @@ written to {filename} on timesteps that are multiples of {Nevery}, including timestep 0. For time-averaged chemical species analysis, please see the "fix reaxc/c/species"_fix_reaxc_species.html command. +The specified group-ID is ignored by this fix. + The format of the output file should be reasonably self-explanatory. The meaning of the column header abbreviations is as follows: diff --git a/doc/src/fix_rigid.txt b/doc/src/fix_rigid.txt index 2b5e5efa03..9995a77ae2 100644 --- a/doc/src/fix_rigid.txt +++ b/doc/src/fix_rigid.txt @@ -7,11 +7,17 @@ :line fix rigid command :h3 +fix rigid/omp command :h3 fix rigid/nve command :h3 +fix rigid/nve/omp command :h3 fix rigid/nvt command :h3 +fix rigid/nvt/omp command :h3 fix rigid/npt command :h3 +fix rigid/npt/omp command :h3 fix rigid/nph command :h3 +fix rigid/nph/omp command :h3 fix rigid/small command :h3 +fix rigid/small/omp command :h3 fix rigid/nve/small command :h3 fix rigid/nvt/small command :h3 fix rigid/npt/small command :h3 @@ -26,6 +32,9 @@ style = {rigid} or {rigid/nve} or {rigid/nvt} or {rigid/npt} or {rigid/nph} or { bodystyle = {single} or {molecule} or {group} :l {single} args = none {molecule} args = none + {custom} args = {i_propname} or {v_varname} + i_propname = an integer property defined via fix property/atom + v_varname = an atom-style or atomfile-style variable {group} args = N groupID1 groupID2 ... N = # of groups groupID1, groupID2, ... = list of N group IDs :pre @@ -80,7 +89,17 @@ fix 1 rods rigid/npt molecule temp 300.0 300.0 100.0 iso 0.5 0.5 10.0 fix 1 particles rigid/npt molecule temp 1.0 1.0 5.0 x 0.5 0.5 1.0 z 0.5 0.5 1.0 couple xz fix 1 water rigid/nph molecule iso 0.5 0.5 1.0 fix 1 particles rigid/npt/small molecule temp 1.0 1.0 1.0 iso 0.5 0.5 1.0 :pre - + +variable bodyid atom 1.0*gmask(clump1)+2.0*gmask(clump2)+3.0*gmask(clump3) +fix 1 clump rigid custom v_bodyid :pre + +variable bodyid atomfile bodies.txt +fix 1 clump rigid custom v_bodyid :pre + +fix 0 all property/atom i_bodyid +read_restart data.rigid fix 0 NULL Bodies +fix 1 clump rigid/small custom i_bodyid :pre + [Description:] Treat one or more sets of atoms as independent rigid bodies. This @@ -100,7 +119,7 @@ of a biomolecule such as a protein. Example of small rigid bodies are patchy nanoparticles, such as those modeled in "this paper"_#Zhang1 by Sharon Glotzer's group, clumps of -granular particles, lipid molecules consiting of one or more point +granular particles, lipid molecules consisting of one or more point dipoles connected to other spheroids or ellipsoids, irregular particles built from line segments (2d) or triangles (3d), and coarse-grain models of nano or colloidal particles consisting of a @@ -203,11 +222,11 @@ most one rigid body. Which atoms are in which bodies can be defined via several options. NOTE: With the {rigid/small} styles, which require that {bodystyle} be -specified as {molecule}, you can define a system that has no rigid -bodies initially. This is useful when you are using the {mol} keyword -in conjunction with another fix that is adding rigid bodies on-the-fly -as molecules, such as "fix deposit"_fix_deposit.html or "fix -pour"_fix_pour.html. +specified as {molecule} or {custom}, you can define a system that has +no rigid bodies initially. This is useful when you are using the {mol} +keyword in conjunction with another fix that is adding rigid bodies +on-the-fly as molecules, such as "fix deposit"_fix_deposit.html or +"fix pour"_fix_pour.html. For bodystyle {single} the entire fix group of atoms is treated as one rigid body. This option is only allowed for the {rigid} styles. @@ -222,6 +241,15 @@ molecule ID = 0) surrounding rigid bodies, this may not be what you want. Thus you should be careful to use a fix group that only includes atoms you want to be part of rigid bodies. +Bodystyle {custom} is similar to bodystyle {molecule}, however some +custom properties are used to group atoms into rigid bodies. The +special case for molecule/body ID = 0 is not available. Possible +custom properties are an integer property associated with atoms through +"fix property/atom"_fix_property_atom.html or an atom style variable +or an atomfile style variable. For the latter two, the variable value +will be rounded to an integer and then rigid bodies defined from +those values. + For bodystyle {group}, each of the listed groups is treated as a separate rigid body. Only atoms that are also in the fix group are included in each rigid body. This option is only allowed for the diff --git a/doc/src/fix_shake.txt b/doc/src/fix_shake.txt index 9f82fc0fb6..46452a1f7e 100644 --- a/doc/src/fix_shake.txt +++ b/doc/src/fix_shake.txt @@ -58,7 +58,7 @@ required in order to eliminate velocity components along the bonds In order to formulate individual constraints for SHAKE and RATTLE, focus on a single molecule whose bonds are constrained. Let Ri and Vi be the position and velocity of atom {i} at time {n}, for -{i}=1,...,{N}, where {N} is the number of sites of our reference +{i} =1,...,{N}, where {N} is the number of sites of our reference molecule. The distance vector between sites {i} and {j} is given by :c,image(Eqs/fix_rattle_rij.jpg) diff --git a/doc/src/fix_smd_integrate_tlsph.txt b/doc/src/fix_smd_integrate_tlsph.txt index 24d319bdb9..17c9c0f400 100644 --- a/doc/src/fix_smd_integrate_tlsph.txt +++ b/doc/src/fix_smd_integrate_tlsph.txt @@ -14,15 +14,12 @@ fix ID group-ID smd/integrate_tlsph keyword values :pre ID, group-ID are documented in "fix"_fix.html command smd/integrate_tlsph = style name of this fix command -zero or more keyword/value pairs may be appended :ul - -keyword = {limit_velocity} :l +zero or more keyword/value pairs may be appended +keyword = {limit_velocity} :ul {limit_velocity} value = max_vel max_vel = maximum allowed velocity :pre -:ule - [Examples:] fix 1 all smd/integrate_tlsph diff --git a/doc/src/fix_smd_integrate_ulsph.txt b/doc/src/fix_smd_integrate_ulsph.txt index 0dfb9451de..28e38c7f97 100644 --- a/doc/src/fix_smd_integrate_ulsph.txt +++ b/doc/src/fix_smd_integrate_ulsph.txt @@ -14,9 +14,8 @@ fix ID group-ID smd/integrate_ulsph keyword :pre ID, group-ID are documented in "fix"_fix.html command smd/integrate_ulsph = style name of this fix command -zero or more keyword/value pairs may be appended :ul - -keyword = adjust_radius or limit_velocity +zero or more keyword/value pairs may be appended +keyword = adjust_radius or limit_velocity :ul adjust_radius values = adjust_radius_factor min_nn max_nn adjust_radius_factor = factor which scale the smooth/kernel radius @@ -28,7 +27,7 @@ limit_velocity values = max_velocity [Examples:] -fix 1 all smd/integrate_ulsph adjust_radius 1.02 25 50 :pre +fix 1 all smd/integrate_ulsph adjust_radius 1.02 25 50 fix 1 all smd/integrate_ulsph limit_velocity 1000 :pre [Description:] @@ -38,7 +37,7 @@ See "this PDF guide"_PDF/SMD_LAMMPS_userguide.pdf to using Smooth Mach Dynamics The {adjust_radius} keyword activates dynamic adjustment of the per-particle SPH smoothing kernel radius such that the number of neighbors per particles remains within the interval {min_nn} to {max_nn}. The parameter {adjust_radius_factor} determines the amount of adjustment per timestep. Typical values are -{adjust_radius_factor}=1.02, {min_nn}=15, and {max_nn}=20. +{adjust_radius_factor} =1.02, {min_nn} =15, and {max_nn} =20. The {limit_velocity} keyword will control the velocity, scaling the norm of the velocity vector to max_vel in case it exceeds this velocity limit. diff --git a/doc/src/fix_surface_global.txt b/doc/src/fix_surface_global.txt new file mode 100644 index 0000000000..b470babab7 --- /dev/null +++ b/doc/src/fix_surface_global.txt @@ -0,0 +1,19 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +fix wall/surface/globale command :h3 + +[Description:] + +This feature is not yet implemented. + +[Related commands:] + +"dump image"_dump_image.html + + diff --git a/doc/src/fix_ti_spring.txt b/doc/src/fix_ti_spring.txt index afb1dcf8ff..191f9e7c6b 100644 --- a/doc/src/fix_ti_spring.txt +++ b/doc/src/fix_ti_spring.txt @@ -34,7 +34,7 @@ by performing a nonequilibrium thermodynamic integration between the solid of interest and an Einstein crystal. A detailed explanation of how to use this command and choose its parameters for optimal performance and accuracy is given in the paper by -"Freitas"_#Freitas. The paper also presents a short summary of the +"Freitas"_#Freitas1. The paper also presents a short summary of the theory of nonequilibrium thermodynamic integrations. The thermodynamic integration procedure is performed by rescaling the @@ -67,13 +67,13 @@ of lambda is kept equal to zero and the fix has no other effect on the dynamics of the system. The processes described above is known as nonequilibrium thermodynamic -integration and is has been shown ("Freitas"_#Freitas) to present a +integration and is has been shown ("Freitas"_#Freitas1) to present a much superior efficiency when compared to standard equilibrium methods. The reason why the switching it is made in both directions (potential to Einstein crystal and back) is to eliminate the dissipated heat due to the nonequilibrium process. Further details about nonequilibrium thermodynamic integration and its implementation -in LAMMPS is available in "Freitas"_#Freitas. +in LAMMPS is available in "Freitas"_#Freitas1. The {function} keyword allows the use of two different lambda paths. Option {1} results in a constant rate of change of lambda with @@ -94,7 +94,7 @@ thermodynamic integration. The use of option {2} is recommended since it results in better accuracy and less dissipation without any increase in computational resources cost. -NOTE: As described in "Freitas"_#Freitas, it is important to keep the +NOTE: As described in "Freitas"_#Freitas1, it is important to keep the center-of-mass fixed during the thermodynamic integration. A nonzero total velocity will result in divergences during the integration due to the fact that the atoms are 'attached' to their equilibrium @@ -156,7 +156,7 @@ The keyword default is function = 1. :line -:link(Freitas) +:link(Freitas1) [(Freitas)] Freitas, Asta, and de Koning, Computational Materials Science, 112, 333 (2016). diff --git a/doc/src/fixes.txt b/doc/src/fixes.txt index ad3e95fa41..fca442cc13 100644 --- a/doc/src/fixes.txt +++ b/doc/src/fixes.txt @@ -23,6 +23,7 @@ Fixes :h1 fix_bond_break fix_bond_create fix_bond_swap + fix_bond_react fix_box_relax fix_cmap fix_colvars @@ -115,7 +116,8 @@ Fixes :h1 fix_press_berendsen fix_print fix_property_atom - fix_python + fix_python_invoke + fix_python_move fix_qbmsst fix_qeq fix_qeq_comb @@ -147,6 +149,7 @@ Fixes :h1 fix_srd fix_store_force fix_store_state + fix_surface_global fix_temp_berendsen fix_temp_csvr fix_temp_rescale diff --git a/doc/src/group.txt b/doc/src/group.txt index afa218c5a3..dddb0459e3 100644 --- a/doc/src/group.txt +++ b/doc/src/group.txt @@ -13,11 +13,13 @@ group command :h3 group ID style args :pre ID = user-defined name of the group :ulb,l -style = {delete} or {region} or {type} or {id} or {molecule} or {variable} or \ +style = {delete} or {clear} or {empty} or {region} or \ + {type} or {id} or {molecule} or {variable} or \ {include} or {subtract} or {union} or {intersect} or \ {dynamic} or {static} :l {delete} = no args {clear} = no args + {empty} = no args {region} args = region-ID {type} or {id} or {molecule} args = list of one or more atom types, atom IDs, or molecule IDs @@ -41,6 +43,7 @@ style = {delete} or {region} or {type} or {id} or {molecule} or {variable} or \ keyword = {region} or {var} or {every} {region} value = region-ID {var} value = name of variable + {property} value = name of per-atom property {every} value = N = update group every this many timesteps {static} = no args :pre :ule @@ -99,6 +102,10 @@ e.g. using the "run every"_run.html command if a fix or compute or other operation expects the atoms in the group to remain constant, but LAMMPS does not check for this. +The {empty} style creates an empty group, which is useful for commands +like "fix gcmc"_fix_gcmc.html or with complex scripts that add atoms +to a group. + The {region} style puts all atoms in the region volume into the group. Note that this is a static one-time assignment. The atoms remain assigned (or not assigned) to the group even in they later move out of @@ -215,7 +222,11 @@ conditions are applied. If the {region} keyword is used, atoms not in the specified region are removed from the dynamic group. If the {var} keyword is used, the variable name must be an atom-style or atomfile-style variable. The variable is evaluated and atoms whose -per-atom values are 0.0, are removed from the dynamic group. +per-atom values are 0.0, are removed from the dynamic group. If the {property} +keyword is used, the per-atom property name must be a previously defined +per-atom property. The per-atom property is evaluated and atoms whose +values are 0.0 are removed from the dynamic group, otherwise they +are added to the group. The assignment of atoms to a dynamic group is done at the beginning of each run and on every timestep that is a multiple of {N}, which is the diff --git a/doc/src/improper_inversion_harmonic.txt b/doc/src/improper_inversion_harmonic.txt new file mode 100644 index 0000000000..34683ca2bb --- /dev/null +++ b/doc/src/improper_inversion_harmonic.txt @@ -0,0 +1,65 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +improper_style inversion/harmonic command :h3 + +[Syntax:] + +improper_style inversion/harmonic :pre + +[Examples:] + +improper_style inversion/harmonic +improper_coeff 1 18.776340 0.000000 :pre + +[Description:] + +The {inversion/harmonic} improper style follows the Wilson-Decius +out-of-plane angle definition and uses an harmonic potential: + +:c,image(Eqs/improper_inversion_harmonic.jpg) + +where K is the force constant and omega is the angle evaluated for +all three axis-plane combinations centered around the atom I. For +the IL axis and the IJK plane omega looks as follows: + +:c,image(Eqs/umbrella.jpg) + +Note that the {inversion/harmonic} angle term evaluation differs to +the "improper_umbrella"_improper_umbrella.html due to the cyclic +evaluation of all possible angles omega. + +The following coefficients must be defined for each improper type via +the "improper_coeff"_improper_coeff.html command as in the example +above, or in the data file or restart files read by the +"read_data"_read_data.html or "read_restart"_read_restart.html +commands: + +K (energy) +omega0 (degrees) :ul + +If omega0 = 0 the potential term has a minimum for the planar +structure. Otherwise it has two minima at +/- omega0, with a barrier +in between. + +:line + +[Restrictions:] + +This improper style can only be used if LAMMPS was built with the +USER-MOFFF package. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info on packages. + +[Related commands:] + +"improper_coeff"_improper_coeff.html + +[Default:] none + +:line + diff --git a/doc/src/impropers.txt b/doc/src/impropers.txt index ced6128879..ca6c839c95 100644 --- a/doc/src/impropers.txt +++ b/doc/src/impropers.txt @@ -12,6 +12,7 @@ Improper Styles :h1 improper_fourier improper_harmonic improper_hybrid + improper_inversion_harmonic improper_none improper_ring improper_umbrella diff --git a/doc/src/info.txt b/doc/src/info.txt index 43b430f746..d5b5bd97b9 100644 --- a/doc/src/info.txt +++ b/doc/src/info.txt @@ -12,7 +12,7 @@ info command :h3 info args :pre -args = one or more of the following keywords: {out}, {all}, {system}, {memory}, {communication}, {computes}, {dumps}, {fixes}, {groups}, {regions}, {variables}, {styles}, {time}, or {configuration} +args = one or more of the following keywords: {out}, {all}, {system}, {memory}, {communication}, {computes}, {dumps}, {fixes}, {groups}, {regions}, {variables}, {coeffs}, {styles}, {time}, or {configuration} {out} values = {screen}, {log}, {append} filename, {overwrite} filename {styles} values = {all}, {angle}, {atom}, {bond}, {compute}, {command}, {dump}, {dihedral}, {fix}, {improper}, {integrate}, {kspace}, {minimize}, {pair}, {region} :ul @@ -81,6 +81,11 @@ The {variables} category prints a list of all currently defined variables, their names, styles, definition and last computed value, if available. +The {coeffs} category prints a list for each defined force style +(pair, bond, angle, dihedral, improper) indicating which of the +corresponding coefficients have been set. This can be very helpful +to debug error messages like "All pair coeffs are not set". + The {styles} category prints the list of styles available in the current LAMMPS binary. It supports one of the following options to control which category of styles is printed out: diff --git a/doc/src/lammps.book b/doc/src/lammps.book index 0691f43e9b..73f8d005be 100644 --- a/doc/src/lammps.book +++ b/doc/src/lammps.book @@ -1,6 +1,5 @@ -#HTMLDOC 1.8.27 --t pdf14 -f "../Manual.pdf" --book --toclevels 4 --no-numbered --toctitle "Table of Contents" --title --textcolor #000000 --linkcolor #0000ff --linkstyle plain --bodycolor #ffffff --size Universal --left 1.00in --right 0.50in --top 0.50in --bottom 0.50in --header .t. --header1 ... --footer ..1 --nup 1 --tocheader .t. --tocfooter ..i --portrait --color --no-pscommands --no-xrxcomments --compression=1 --jpeg=0 --fontsize 11.0 --fontspacing 1.2 --headingfont helvetica --bodyfont times --headfootsize 11.0 --headfootfont helvetica --charset iso-8859-1 --links --embedfonts --pagemode document --pagelayout single --firstpage c1 --pageeffect none --pageduration 10 --effectduration 1.0 --no-encryption --permissions all --owner-password "" --user-password "" --browserwidth 680 --no-strict --no-overflow - +#HTMLDOC 1.8.28 +-t pdf14 -f "../Manual.pdf" --book --toclevels 4 --no-numbered --toctitle "Table of Contents" --title --textcolor #000000 --linkcolor #0000ff --linkstyle plain --bodycolor #ffffff --size Universal --left 1.00in --right 0.50in --top 0.50in --bottom 0.50in --header .t. --header1 ... --footer ..1 --nup 1 --tocheader .t. --tocfooter ..i --portrait --color --no-pscommands --no-xrxcomments --compression=9 --jpeg=0 --fontsize 11.0 --fontspacing 1.2 --headingfont Sans --bodyfont Serif --headfootsize 11.0 --headfootfont Sans-Bold --charset iso-8859-15 --links --embedfonts --pagemode document --pagelayout single --firstpage c1 --pageeffect none --pageduration 10 --effectduration 1.0 --no-encryption --permissions all --owner-password "" --user-password "" --browserwidth 680 --no-strict --no-overflow Manual.html Section_intro.html Section_start.html @@ -21,38 +20,32 @@ Section_python.html Section_errors.html Section_history.html +lammps_tutorials.html tutorial_bash_on_windows.html tutorial_drude.html tutorial_github.html tutorial_pylammps.html +lammps_support.html body.html manifolds.html -angle_coeff.html -angle_style.html +lammps_commands.html atom_modify.html atom_style.html balance.html -bond_coeff.html -bond_style.html -bond_write.html boundary.html box.html change_box.html clear.html comm_modify.html comm_style.html -compute.html -compute_modify.html create_atoms.html create_bonds.html create_box.html delete_atoms.html delete_bonds.html dielectric.html -dihedral_coeff.html -dihedral_style.html dimension.html displace_atoms.html dump.html @@ -64,18 +57,12 @@ dump_netcdf.html dump_vtk.html dump_cfg_uef.html echo.html -fix.html -fix_modify.html group.html group2ndx.html if.html -improper_coeff.html -improper_style.html include.html info.html jump.html -kspace_modify.html -kspace_style.html label.html lattice.html log.html @@ -90,10 +77,6 @@ neighbor.html newton.html next.html package.html -pair_coeff.html -pair_modify.html -pair_style.html -pair_write.html partition.html prd.html print.html @@ -106,6 +89,7 @@ read_restart.html region.html replicate.html rerun.html +reset_ids.html reset_timestep.html restart.html run.html @@ -134,12 +118,14 @@ write_data.html write_dump.html write_restart.html +lammps_commands_fix.html +fix.html +fix_modify.html fix_adapt.html fix_adapt_fep.html fix_addforce.html fix_addtorque.html fix_append_atoms.html -fix_atc.html fix_atom_swap.html fix_ave_atom.html fix_ave_chunk.html @@ -151,6 +137,7 @@ fix_aveforce.html fix_balance.html fix_bond_break.html fix_bond_create.html +fix_bond_react.html fix_bond_swap.html fix_box_relax.html fix_cmap.html @@ -244,7 +231,8 @@ fix_pour.html fix_press_berendsen.html fix_print.html fix_property_atom.html -fix_python.html +fix_python_invoke.html +fix_python_move.html fix_qbmsst.html fix_qeq.html fix_qeq_comb.html @@ -276,6 +264,7 @@ fix_spring_self.html fix_srd.html fix_store_force.html fix_store_state.html +fix_surface_global.html fix_temp_berendsen.html fix_temp_csvr.html fix_temp_rescale.html @@ -298,6 +287,9 @@ fix_wall_reflect.html fix_wall_region.html fix_wall_srd.html +lammps_commands_compute.html +compute.html +compute_modify.html compute_ackland_atom.html compute_angle.html compute_angle_local.html @@ -416,23 +408,31 @@ compute_vcm_chunk.html compute_voronoi_atom.html compute_xrd.html +lammps_commands_pair.html +pair_style.html +pair_coeff.html +pair_modify.html +pair_write.html pair_adp.html pair_agni.html pair_airebo.html pair_awpmd.html pair_beck.html pair_body.html +pair_body_rounded_polygon.html pair_bop.html pair_born.html pair_brownian.html pair_buck.html pair_buck_long.html +pair_buck6d_coul_gauss.html pair_charmm.html pair_class2.html pair_colloid.html pair_comb.html pair_coul.html pair_coul_diel.html +pair_coul_shield.html pair_cs.html pair_dipole.html pair_dpd.html @@ -443,14 +443,17 @@ pair_edip.html pair_eff.html pair_eim.html pair_exp6_rx.html +pair_extep.html pair_gauss.html pair_gayberne.html pair_gran.html pair_gromacs.html pair_gw.html +pair_ilp_graphene_hbn.html pair_hbond_dreiding.html pair_hybrid.html pair_kim.html +pair_kolmogorov_crespi_full.html pair_kolmogorov_crespi_z.html pair_lcbop.html pair_line_lj.html @@ -511,12 +514,17 @@ pair_tersoff_mod.html pair_tersoff_zbl.html pair_thole.html pair_tri_lj.html +pair_ufm.html pair_vashishta.html pair_yukawa.html pair_yukawa_colloid.html pair_zbl.html pair_zero.html +lammps_commands_bond.html +bond_style.html +bond_coeff.html +bond_write.html bond_class2.html bond_fene.html bond_fene_expand.html @@ -533,9 +541,13 @@ bond_quartic.html bond_table.html bond_zero.html +lammps_commands_angle.html +angle_style.html +angle_coeff.html angle_charmm.html angle_class2.html angle_cosine.html +angle_cosine_buck6d.html angle_cosine_delta.html angle_cosine_periodic.html angle_cosine_shift.html @@ -552,6 +564,9 @@ angle_sdk.html angle_table.html angle_zero.html +lammps_commands_dihedral.html +dihedral_style.html +dihedral_coeff.html dihedral_charmm.html dihedral_class2.html dihedral_cosine_shift_exp.html @@ -568,6 +583,9 @@ dihedral_spherical.html dihedral_table.html dihedral_zero.html +lammps_commands_improper.html +improper_style.html +improper_coeff.html improper_class2.html improper_cossq.html improper_cvff.html @@ -575,11 +593,18 @@ improper_distance.html improper_fourier.html improper_harmonic.html improper_hybrid.html +improper_inversion_harmonic.html improper_none.html improper_ring.html improper_umbrella.html improper_zero.html +lammps_commands_kspace.html +kspace_style.html +kspace_modify.html + +lammps_commands_atc.html +fix_atc.html USER/atc/man_add_molecule.html USER/atc/man_add_species.html USER/atc/man_atom_element_map.html diff --git a/doc/src/lammps_commands.txt b/doc/src/lammps_commands.txt new file mode 100644 index 0000000000..97ca099447 --- /dev/null +++ b/doc/src/lammps_commands.txt @@ -0,0 +1,12 @@ + +LAMMPS Commands :h1 + +The following pages contain the detailed documentation of all +LAMMPS commands included in this version of LAMMPS. Generic +commands are listed first (in alphabetical order) followed by +command categories like compute styles or pair styles and so on. + +The documentation for the USER-ATC package fix_modify commands +follow at the very end of this manual. + +General Commands :h2 diff --git a/doc/src/lammps_commands_angle.txt b/doc/src/lammps_commands_angle.txt new file mode 100644 index 0000000000..24a3136a3a --- /dev/null +++ b/doc/src/lammps_commands_angle.txt @@ -0,0 +1,2 @@ + +Angle Style Commands :h2 diff --git a/doc/src/lammps_commands_atc.txt b/doc/src/lammps_commands_atc.txt new file mode 100644 index 0000000000..6cf2bb8239 --- /dev/null +++ b/doc/src/lammps_commands_atc.txt @@ -0,0 +1,2 @@ + +AtC Commands :h2 diff --git a/doc/src/lammps_commands_bond.txt b/doc/src/lammps_commands_bond.txt new file mode 100644 index 0000000000..5f6af7fee9 --- /dev/null +++ b/doc/src/lammps_commands_bond.txt @@ -0,0 +1,2 @@ + +Bond Style Commands :h2 diff --git a/doc/src/lammps_commands_compute.txt b/doc/src/lammps_commands_compute.txt new file mode 100644 index 0000000000..cf233abccf --- /dev/null +++ b/doc/src/lammps_commands_compute.txt @@ -0,0 +1,2 @@ + +Compute Commands :h2 diff --git a/doc/src/lammps_commands_dihedral.txt b/doc/src/lammps_commands_dihedral.txt new file mode 100644 index 0000000000..c93a1eb0cd --- /dev/null +++ b/doc/src/lammps_commands_dihedral.txt @@ -0,0 +1,2 @@ + +Dihedral Style Commands :h2 diff --git a/doc/src/lammps_commands_fix.txt b/doc/src/lammps_commands_fix.txt new file mode 100644 index 0000000000..32345196e3 --- /dev/null +++ b/doc/src/lammps_commands_fix.txt @@ -0,0 +1,2 @@ + +Fix Commands :h2 diff --git a/doc/src/lammps_commands_improper.txt b/doc/src/lammps_commands_improper.txt new file mode 100644 index 0000000000..fd580cebd5 --- /dev/null +++ b/doc/src/lammps_commands_improper.txt @@ -0,0 +1,2 @@ + +Improper Style Commands :h2 diff --git a/doc/src/lammps_commands_kspace.txt b/doc/src/lammps_commands_kspace.txt new file mode 100644 index 0000000000..a187b55d37 --- /dev/null +++ b/doc/src/lammps_commands_kspace.txt @@ -0,0 +1,2 @@ + +Kspace Style Commands :h2 diff --git a/doc/src/lammps_commands_pair.txt b/doc/src/lammps_commands_pair.txt new file mode 100644 index 0000000000..ee2789a215 --- /dev/null +++ b/doc/src/lammps_commands_pair.txt @@ -0,0 +1,2 @@ + +Pair Style Commands :h2 diff --git a/doc/src/lammps_support.txt b/doc/src/lammps_support.txt new file mode 100644 index 0000000000..fa460ce6c2 --- /dev/null +++ b/doc/src/lammps_support.txt @@ -0,0 +1,7 @@ + +Supporting Information :h1 + +This section of the manual contains supporting information that +is not documenting individual commands but general concepts and +supporting information about entities like body particles or +manifolds. diff --git a/doc/src/lammps_tutorials.txt b/doc/src/lammps_tutorials.txt new file mode 100644 index 0000000000..5ceda65b60 --- /dev/null +++ b/doc/src/lammps_tutorials.txt @@ -0,0 +1,6 @@ + +Tutorials :h2 + +The following pages contain some in-depth tutorials for +selected topics, that did not fit into any other place +in the manual. diff --git a/doc/src/manifolds.txt b/doc/src/manifolds.txt index c9bb1ce57f..1013d8fab6 100644 --- a/doc/src/manifolds.txt +++ b/doc/src/manifolds.txt @@ -6,7 +6,7 @@ :line -Manifolds (surfaces) :h3 +Manifolds (surfaces) :h2 [Overview:] diff --git a/doc/src/neb.txt b/doc/src/neb.txt index 144fe8bdef..56f075c301 100644 --- a/doc/src/neb.txt +++ b/doc/src/neb.txt @@ -322,9 +322,9 @@ the fix neb command. The forward (reverse) energy barrier is the potential energy of the highest replica minus the energy of the first (last) replica. -Supplementary informations for all replicas can be printed out to the -screen and master log.lammps file by adding the verbose keyword. These -informations include the following. The "path angle" (pathangle) for +Supplementary information for all replicas can be printed out to the +screen and master log.lammps file by adding the verbose keyword. This +information include the following. The "path angle" (pathangle) for the replica i which is the angle between the 3N-length vectors (Ri-1 - Ri) and (Ri+1 - Ri) (where Ri is the atomic coordinates of replica i). A "path angle" of 180 indicates that replicas i-1, i and i+1 are @@ -339,8 +339,8 @@ energy gradient of image i. ReplicaForce is the two-norm of the 3N-length force vector (including nudging forces) for replica i. MaxAtomForce is the maximum force component of any atom in replica i. -When a NEB calculation does not converge properly, these suplementary -informations can help understanding what is going wrong. For instance +When a NEB calculation does not converge properly, the suplementary +information can help understanding what is going wrong. For instance when the path angle becomes accute the definition of tangent used in the NEB calculation is questionable and the NEB cannot may diverge "(Maras)"_#Maras2. diff --git a/doc/src/pair_body_rounded_polygon.txt b/doc/src/pair_body_rounded_polygon.txt new file mode 100644 index 0000000000..b6dc2e37b5 --- /dev/null +++ b/doc/src/pair_body_rounded_polygon.txt @@ -0,0 +1,19 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +pair_style body/rounded/polygon command :h3 + +[Description:] + +Note: This feature is not yet implemented. + +[Related commands:] + +"pair_style body"_pair_body.html + +[Default:] none diff --git a/doc/src/pair_born.txt b/doc/src/pair_born.txt index a3cc744a22..a016f77fa3 100644 --- a/doc/src/pair_born.txt +++ b/doc/src/pair_born.txt @@ -17,6 +17,7 @@ pair_style born/coul/long/omp command :h3 pair_style born/coul/msm command :h3 pair_style born/coul/msm/omp command :h3 pair_style born/coul/wolf command :h3 +pair_style born/coul/wolf/cs command :h3 pair_style born/coul/wolf/gpu command :h3 pair_style born/coul/wolf/omp command :h3 pair_style born/coul/dsf command :h3 @@ -36,7 +37,7 @@ args = list of arguments for a particular style :ul {born/coul/msm} args = cutoff (cutoff2) cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units) cutoff2 = global cutoff for Coulombic (optional) (distance units) - {born/coul/wolf} args = alpha cutoff (cutoff2) + {born/coul/wolf} or {born/coul/wolf/cs} args = alpha cutoff (cutoff2) alpha = damping parameter (inverse distance units) cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units) cutoff2 = global cutoff for Coulombic (optional) (distance units) @@ -65,6 +66,7 @@ pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51 :pre pair_style born/coul/wolf 0.25 10.0 pair_style born/coul/wolf 0.25 10.0 9.0 +pair_style born/coul/wolf/cs 0.25 10.0 9.0 pair_coeff * * 6.08 0.317 2.340 24.18 11.51 pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51 :pre @@ -106,8 +108,9 @@ damped shifted force model as in the "coul/dsf"_pair_coul.html style. Style {born/coul/long/cs} is identical to {born/coul/long} except that a term is added for the "core/shell model"_Section_howto.html#howto_25 to allow charges on core and shell particles to be separated by r = -0.0. The same correction is introduced for {born/coul/dsf/cs} style -which is identical to {born/coul/dsf}. +0.0. The same correction is introduced for the {born/coul/dsf/cs} +style which is identical to {born/coul/dsf}. And likewise for +{born/coul/wolf/cs} style which is identical to {born/coul/wolf}. Note that these potentials are related to the "Buckingham potential"_pair_buck.html. diff --git a/doc/src/pair_buck6d_coul_gauss.txt b/doc/src/pair_buck6d_coul_gauss.txt new file mode 100644 index 0000000000..879972772b --- /dev/null +++ b/doc/src/pair_buck6d_coul_gauss.txt @@ -0,0 +1,138 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +pair_style buck6d/coul/gauss/dsf :h3 +pair_style buck6d/coul/gauss/long :h3 + +[Syntax:] + +pair_style style args :pre + +style = {buck6d/coul/gauss/dsf} or {buck6d/coul/gauss/long} +args = list of arguments for a particular style :ul + {buck6d/coul/gauss/dsf} args = smooth cutoff (cutoff2) + smooth = smoothing onset within Buckingham cutoff (ratio) + cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units) + cutoff2 = global cutoff for Coulombic (optional) (distance units) + {buck6d/coul/gauss/long} args = smooth smooth2 cutoff (cutoff2) + smooth = smoothing onset within Buckingham cutoff (ratio) + smooth2 = smoothing onset within Coulombic cutoff (ratio) + cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units) + cutoff2 = global cutoff for Coulombic (optional) (distance units) :pre + +[Examples:] + +pair_style buck6d/coul/gauss/dsf 0.9000 12.0000 +pair_coeff 1 1 1030. 3.061 457.179 4.521 0.608 :pre + +pair_style buck6d/coul/gauss/long 0.9000 1.0000 12.0000 +pair_coeff 1 1 1030. 3.061 457.179 4.521 0.608 :pre + +[Description:] + +The {buck6d/coul/gauss} styles evaluate vdW and Coulomb +interactions following the MOF-FF force field after +"(Schmid)"_#Schmid. The vdW term of the {buck6d} styles +computes a dispersion damped Buckingham potential: + +:c,image(Eqs/pair_buck6d.jpg) + +where A and C are a force constant, kappa is an ionic-pair dependent +reciprocal length parameter, D is a dispersion correction parameter, +and the cutoff Rc truncates the interaction distance. +The first term in the potential corresponds to the Buckingham +repulsion term and the second term to the dispersion attraction with +a damping correction analog to the Grimme correction used in DFT. +The latter corrects for artifacts occurring at short distances which +become an issue for soft vdW potentials. + +The {buck6d} styles include a smoothing function which is invoked +according to the global smooting parameter within the specified +cutoff. Hereby a parameter of i.e. 0.9 invokes the smoothing +within 90% of the cutoff. No smoothing is applied at a value +of 1.0. For the {gauss/dsf} style this smoothing is only applicable +for the dispersion damped Buckingham potential. For the {gauss/long} +styles the smoothing function can also be invoked for the real +space coulomb interactions which enforce continous energies and +forces at the cutoff. + +Both styles {buck6d/coul/gauss/dsf} and {buck6d/coul/gauss/long} +evaluate a Coulomb potential using spherical Gaussian type charge +distributions which effectively dampen electrostatic ineractions +for high charges at close distances. The electrostatic potential +is thus evaluated as: + +:c,image(Eqs/pair_coul_gauss.jpg) + +where C is an energy-conversion constant, Qi and Qj are the +charges on the 2 atoms, epsilon is the dielectric constant which +can be set by the "dielectric"_dielectric.html command, alpha is +ion pair dependent damping parameter and erf() is the error-function. +The cutoff Rc truncates the interaction distance. + +The style {buck6d/coul/gauss/dsf} computes the Coulomb interaction +via the damped shifted force model described in "(Fennell)"_#Fennell +approximating an Ewald sum similar to the "pair coul/dsf"_pair_coul.html +styles. In {buck6d/coul/gauss/long} an additional damping factor is +applied to the Coulombic term so it can be used in conjunction with the +"kspace_style"_kspace_style.html command and its {ewald} or {pppm} +options. The Coulombic cutoff in this case separates the real and +reciprocal space evaluation of the Ewald sum. + +If one cutoff is specified it is used for both the vdW and Coulomb +terms. If two cutoffs are specified, the first is used as the cutoff +for the vdW terms, and the second is the cutoff for the Coulombic term. + +The following coefficients must be defined for each pair of atoms +types via the "pair_coeff"_pair_coeff.html command as in the examples +above, or in the data file or restart files read by the +"read_data"_read_data.html or "read_restart"_read_restart.html +commands: + +A (energy units) +rho (distance^-1 units) +C (energy-distance^6 units) +D (distance^14 units) +alpha (distance^-1 units) +cutoff (distance units) :ul + +The second coefficient, rho, must be greater than zero. The latter +coefficient is optional. If not specified, the global vdW cutoff +is used. + +:line + +[Mixing, shift, table, tail correction, restart, rRESPA info]: + +These pair styles do not support mixing. Thus, coefficients for all +I,J pairs must be specified explicitly. + +These styles do not support the "pair_modify"_pair_modify.html shift +option for the energy. Instead the smoothing function should be applied +by setting the global smoothing parameter to a value < 1.0. + +These styles write their information to "binary restart +files"_restart.html, so pair_style and pair_coeff commands do not need +to be specified in an input script that reads a restart file. + +[Restrictions:] + +These styles are part of the USER-MOFFF package. They are only enabled +if LAMMPS was built with that package. See the +"Making LAMMPS"_Section_start.html#start_3 section for more info. + +[Related commands:] + +"pair_coeff"_pair_coeff.html + +[Default:] none + +:link(Schmid) +[(Schmid)] S. Bureekaew, S. Amirjalayer, M. Tafipolsky, C. Spickermann, T.K. Roy and R. Schmid, Phys. Status Solidi B, 6, 1128 (2013). +:link(Fennell) +[(Fennell)] C. J. Fennell, J. D. Gezelter, J Chem Phys, 124, 234104 (2006). diff --git a/doc/src/pair_coul.txt b/doc/src/pair_coul.txt index 29e5beed3c..4cca5ee0d7 100644 --- a/doc/src/pair_coul.txt +++ b/doc/src/pair_coul.txt @@ -29,6 +29,7 @@ pair_style coul/streitz command :h3 pair_style coul/wolf command :h3 pair_style coul/wolf/kk command :h3 pair_style coul/wolf/omp command :h3 +pair_style coul/wolf/cs command :h3 pair_style tip4p/cut command :h3 pair_style tip4p/long command :h3 pair_style tip4p/cut/omp command :h3 @@ -43,6 +44,7 @@ pair_style coul/long cutoff pair_style coul/long/cs cutoff pair_style coul/long/gpu cutoff pair_style coul/wolf alpha cutoff +pair_style coul/wolf/cs alpha cutoff pair_style coul/streitz cutoff keyword alpha pair_style tip4p/cut otype htype btype atype qdist cutoff pair_style tip4p/long otype htype btype atype qdist cutoff :pre @@ -72,6 +74,7 @@ pair_style coul/msm 10.0 pair_coeff * * :pre pair_style coul/wolf 0.2 9.0 +pair_style coul/wolf/cs 0.2 9.0 pair_coeff * * :pre pair_style coul/streitz 12.0 ewald @@ -202,7 +205,9 @@ interactions outside that distance are computed in reciprocal space. Style {coul/long/cs} is identical to {coul/long} except that a term is added for the "core/shell model"_Section_howto.html#howto_25 to allow -charges on core and shell particles to be separated by r = 0.0. +charges on core and shell particles to be separated by r = 0.0. The +same correction is introduced for the {coul/wolf/cs} style which is +identical to {coul/wolf}. Styles {tip4p/cut} and {tip4p/long} implement the coulomb part of the TIP4P water model of "(Jorgensen)"_#Jorgensen3, which introduces diff --git a/doc/src/pair_coul_shield.txt b/doc/src/pair_coul_shield.txt new file mode 100644 index 0000000000..19f69688d5 --- /dev/null +++ b/doc/src/pair_coul_shield.txt @@ -0,0 +1,86 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +pair_style coul/shield command :h3 + +[Syntax:] + +pair_style coul/shield cutoff tap_flag :pre + +cutoff = global cutoff (distance units) +tap_flag = 0/1 to turn off/on the taper function + +[Examples:] + +pair_style coul/shield 16.0 1 +pair_coeff 1 2 0.70 :pre + + +[Description:] + +Style {coul/shield} computes a Coulomb interaction for boron and +nitrogen atoms located in different layers of hexagonal boron +nitride. This potential is designed be used in combination with +the pair style "ilp/graphene/hbn"_pair_ilp_graphene_hbn.html + +NOTE: This potential is intended for electrostatic interactions between +two different layers of hexagonal boron nitride. Therefore, to avoid +interaction within the same layers, each layer should have a separate +molecule id and is recommended to use the "full" atom style, so that +charge and molecule ID information is included. + +:c,image(Eqs/pair_coul_shield.jpg) + +Where Tap(r_ij) is the taper function which provides a continuous cutoff +(up to third derivative) for inter-atomic separations larger than r_c +"(Maaravi)"_#Maaravi1. Here {lambda} is the shielding parameter that +eliminates the short-range singularity of the classical mono-polar +electrostatic interaction expression "(Maaravi)"_#Maaravi1. + +The shielding parameter {lambda} (1/distance units) must be defined for +each pair of atom types via the "pair_coeff"_pair_coeff.html command as +in the example above, or in the data file or restart files read by the +"read_data"_read_data.html or "read_restart"_read_restart.html commands: + +The global cutoff (r_c) specified in the pair_style command is used. + +:line + +[Mixing, shift, table, tail correction, restart, rRESPA info]: + +This pair style does not support parameter mixing. Coefficients must +be given explicitly for each type of particle pairs. + +The "pair_modify"_pair_modify.html {table} option is not relevant +for this pair style. + +This pair style does not support the "pair_modify"_pair_modify.html +{tail} option for adding long-range tail corrections to energy and +pressure. + +This pair style can only be used via the {pair} keyword of the +"run_style respa"_run_style.html command. It does not support the +{inner}, {middle}, {outer} keywords. + +[Restrictions:] + +This style is part of the USER-MISC package. It is only enabled +if LAMMPS was built with that package. See the "Making +LAMMPS"_Section_start.html#start_2_3 section for more info. + +[Related commands:] + +"pair_coeff"_pair_coeff.html +"pair_style ilp/graphene/hbn"_pair_ilp_graphene_hbn.html + +[Default:] tap_flag = 1 + +:line + +:link(Maaravi1) +[(Maaravi)] T. Maaravi et al, J. Phys. Chem. C 121, 22826-22835 (2017). diff --git a/doc/src/pair_cs.txt b/doc/src/pair_cs.txt index 64dfc20d47..c1084c6087 100644 --- a/doc/src/pair_cs.txt +++ b/doc/src/pair_cs.txt @@ -9,12 +9,13 @@ pair_style born/coul/long/cs command :h3 pair_style buck/coul/long/cs command :h3 pair_style born/coul/dsf/cs command :h3 +pair_style born/coul/wolf/cs command :h3 [Syntax:] pair_style style args :pre -style = {born/coul/long/cs} or {buck/coul/long/cs} or {born/coul/dsf/cs} +style = {born/coul/long/cs} or {buck/coul/long/cs} or {born/coul/dsf/cs} or {born/coul/wolf/cs} args = list of arguments for a particular style :ul {born/coul/long/cs} args = cutoff (cutoff2) cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units) @@ -26,6 +27,10 @@ args = list of arguments for a particular style :ul alpha = damping parameter (inverse distance units) cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units) cutoff2 = global cutoff for Coulombic (distance units) :pre + {born/coul/wolf/cs} args = alpha cutoff (cutoff2) + alpha = damping parameter (inverse distance units) + cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units) + cutoff2 = global cutoff for Coulombic (optional) (distance units) [Examples:] @@ -41,6 +46,10 @@ pair_style born/coul/dsf/cs 0.1 10.0 12.0 pair_coeff * * 0.0 1.00 0.00 0.00 0.00 pair_coeff 1 1 480.0 0.25 0.00 1.05 0.50 :pre +pair_style born/coul/wolf/cs 0.25 10.0 12.0 +pair_coeff * * 0.0 1.00 0.00 0.00 0.00 +pair_coeff 1 1 480.0 0.25 0.00 1.05 0.50 :pre + [Description:] These pair styles are designed to be used with the adiabatic @@ -73,13 +82,21 @@ the core and shell, epsilon is the dielectric constant and r_min is the minimal distance. The pair style {born/coul/dsf/cs} is identical to the -"pair_style born/coul/dsf"_pair_born.html style, which uses the +"pair_style born/coul/dsf"_pair_born.html style, which uses the damped shifted force model as in "coul/dsf"_pair_coul.html to compute the Coulomb contribution. This approach does not require a long-range solver, thus the only correction is the addition of a minimal distance to avoid the possible r = 0.0 case for a core/shell pair. +The pair style {born/coul/wolf/cs} is identical to the +"pair_style born/coul/wolf"_pair_born.html style, which uses +the Wolf summation as in "coul/wolf"_pair_coul.html to compute +the Coulomb contribution. This approach does not require +a long-range solver, thus the only correction is the addition of a +minimal distance to avoid the possible r = 0.0 case for a +core/shell pair. + [Restrictions:] These pair styles are part of the CORESHELL package. They are only diff --git a/doc/src/pair_extep.txt b/doc/src/pair_extep.txt new file mode 100644 index 0000000000..9a784e2501 --- /dev/null +++ b/doc/src/pair_extep.txt @@ -0,0 +1,40 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +pair_style extep command :h3 + +[Syntax:] + +pair_style extep :pre + +[Examples:] + +pair_style extep +pair_coeff * * BN.extep B N :pre + +[Description:] + +Style {extep} computes the Extended Tersoff Potential (ExTeP) +interactions as described in "(Los2017)"_#Los2017. + +:line + +[Restrictions:] none + +[Related commands:] + +"pair_tersoff" pair_tersoff.html + +[Default:] none + +:line + +:link(Los2017) +[(Los2017)] J. H. Los et al. "Extended Tersoff potential for boron nitride: +Energetics and elastic properties of pristine and defective h-BN", +Phys. Rev. B 96 (184108), 2017. diff --git a/doc/src/pair_ilp_graphene_hbn.txt b/doc/src/pair_ilp_graphene_hbn.txt new file mode 100644 index 0000000000..32fe002a30 --- /dev/null +++ b/doc/src/pair_ilp_graphene_hbn.txt @@ -0,0 +1,125 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +pair_style ilp/graphene/hbn command :h3 + +[Syntax:] + +pair_style hybrid/overlay ilp/graphene/hbn cutoff tap_flag :pre + +cutoff = global cutoff (distance units) +tap_flag = 0/1 to turn off/on the taper function + +[Examples:] + +pair_style hybrid/overlay ilp/graphene/hbn 16.0 1 +pair_coeff * * ilp/graphene/hbn BNCH.ILP B N C :pre + +pair_style hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 +pair_coeff * * rebo CH.airebo NULL NULL C +pair_coeff * * tersoff BNC.tersoff B N NULL +pair_coeff * * ilp/graphene/hbn BNCH.ILP B N C :pre +pair_coeff 1 1 coul/shield 0.70 +pair_coeff 1 2 coul/shield 0.69498201415576216335 +pair_coeff 2 2 coul/shield 0.69 + +[Description:] + +The {ilp/graphene/hbn} style computes the registry-dependent interlayer +potential (RDILP) potential as described in "(Leven)"_#Leven and +"(Maaravi)"_#Maaravi2. The normals are calculated in the way as described +in "(Kolmogorov)"_#Kolmogorov2. + +:c,image(Eqs/pair_ilp_graphene_hbn.jpg) + +Where Tap(r_ij) is the taper function which provides a continuous +cutoff (up to third derivative) for interatomic separations larger than +r_c "(Maaravi)"_#Maaravi2. The definitons of each parameter in the above +equation can be found in "(Leven)"_#Leven and "(Maaravi)"_#Maaravi2. + +It is important to include all the pairs to build the neighbor list for +calculating the normals. + +NOTE: This potential is intended for interactions between two different +layers of graphene or hexagonal boron nitride. Therefore, to avoid +interaction within the same layers, each layer should have a separate +molecule id and is recommended to use "full" atom style in the data +file. + +The parameter file (e.g. BNCH.ILP), is intended for use with {metal} +"units"_units.html, with energies in meV. Two additional parameters, +{S}, and {rcut} are included in the parameter file. {S} is designed to +facilitate scaling of energies. {rcut} is designed to build the neighbor +list for calculating the normals for each atom pair. + +NOTE: The parameters presented in the parameter file (e.g. BNCH.ILP), +are fitted with taper function by setting the cutoff equal to 16.0 +Angstrom. Using different cutoff or taper function should be careful. + +NOTE: Two parameter files (BNCH.ILP and BNCH-old.ILP) are presented, +BNCH-old.ILP contains the parameters published in "(Leven)"_#Leven and +"(Maaravi)"_#Maaravi2, which is only suitable for long-range +interaction. The parameters in BNCH.ILP provides a good description both +for short- and long-range interaction. This is useful for simulations in +the high pressure (small interlayer distances) regime. The comparison of +two sets of parameters can be found in "(Ouyang)"_#Ouyang. + +This potential must be used in combination with hybrid/overlay. +Other interactions can be set to zero using pair_style {none}. + +:line + +[Mixing, shift, table, tail correction, restart, rRESPA info]: + +This pair style does not support the pair_modify mix, shift, table, and +tail options. + +This pair style does not write their information to binary restart +files, since it is stored in potential files. Thus, you need to +re-specify the pair_style and pair_coeff commands in an input script +that reads a restart file. + +[Restrictions:] + +This fix is part of the USER-MISC package. It is only enabled if +LAMMPS was built with that package. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info. + +This pair potential requires the newton setting to be {on} for pair +interactions. + +The BNCH.ILP potential file provided with LAMMPS (see the potentials +directory) are parameterized for {metal} units. You can use this +potential with any LAMMPS units, but you would need to create your +BNCH.ILP potential file with coefficients listed in the appropriate +units, if your simulation does not use {metal} units. + +[Related commands:] + +"pair_coeff"_pair_coeff.html +"pair_none"_pair_none.html +"pair_style hybrid/overlay"_pair_hybrid.html +"pair_style pair_kolmogorov_crespi_z"_pair_kolmogorov_crespi_z.html +"pair_style pair_kolmogorov_crespi_full"_pair_kolmogorov_crespi_full.html +"pair_style pair_coul_shield"_pair_coul_shield.html + +[Default:] tap_flag = 1 + +:line + +:link(Leven) +[(Leven)] I. Leven et al, J. Chem.Theory Comput. 12, 2896-905 (2016) + +:link(Maaravi2) +[(Maaravi)] T. Maaravi et al, J. Phys. Chem. C 121, 22826-22835 (2017). + +:link(Kolmogorov2) +[(Kolmogorov)] A. N. Kolmogorov, V. H. Crespi, Phys. Rev. B 71, 235415 (2005) + +:link(Ouyang) +[(Ouyang)] W. Ouyang, D. Mandelli, O. Hod, M. Urbakh, In preparation. diff --git a/doc/src/pair_kolmogorov_crespi_full.txt b/doc/src/pair_kolmogorov_crespi_full.txt new file mode 100644 index 0000000000..7df1b4d02d --- /dev/null +++ b/doc/src/pair_kolmogorov_crespi_full.txt @@ -0,0 +1,97 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +pair_style kolmogorov/crespi/full command :h3 + +[Syntax:] + +pair_style hybrid/overlay kolmogorov/crespi/full cutoff tap_flag :pre + +cutoff = global cutoff (distance units) +tap_flag = 0/1 to turn off/on the taper function + +[Examples:] + +pair_style hybrid/overlay kolmogorov/crespi/full 20.0 0 +pair_coeff * * none +pair_coeff * * kolmogorov/crespi/full CC.KC C C :pre + +pair_style hybrid/overlay rebo kolmogorov/crespi/full 16.0 +pair_coeff * * rebo CH.airebo C C +pair_coeff * * kolmogorov/crespi/full CC.KC C C :pre + +[Description:] + +The {kolmogorov/crespi/full} style computes the Kolmogorov-Crespi +interaction potential as described in "(Kolmogorov)"_#Kolmogorov1. +No simplification is made, + +:c,image(Eqs/pair_kolmogorov_crespi_full.jpg) + +It is important to have a sufficiently large cutoff to ensure smooth +forces and to include all the pairs to build the neighbor list for +calculating the normals. Energies are shifted so that they go +continuously to zero at the cutoff assuming that the exponential part of +{Vij} (first term) decays sufficiently fast. This shift is achieved by +the last term in the equation for {Vij} above. + +NOTE: This potential is intended for interactions between two different +graphene layers. Therefore, to avoid interaction within the same layers, +each layer should have a separate molecule id and is recommended to use +"full" atom style in the data file. + +The parameter file (e.g. CC.KC), is intended for use with {metal} +"units"_units.html, with energies in meV. Two additional parameters, {S}, +and {rcut} are included in the parameter file. {S} is designed to +facilitate scaling of energies. {rcut} is designed to build the neighbor +list for calculating the normals for each atom pair. + +This potential must be used in combination with hybrid/overlay. +Other interactions can be set to zero using pair_style {none}. + +:line + +[Mixing, shift, table, tail correction, restart, rRESPA info]: + +This pair style does not support the pair_modify mix, shift, table, +and tail options. + +This pair style does not write their information to binary restart +files, since it is stored in potential files. Thus, you need to +re-specify the pair_style and pair_coeff commands in an input script +that reads a restart file. + +[Restrictions:] + +This fix is part of the USER-MISC package. It is only enabled if +LAMMPS was built with that package. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info. + +This pair potential requires the newton setting to be {on} for pair +interactions. + +The CC.KC potential file provided with LAMMPS (see the potentials +folder) are parameterized for metal units. You can use this potential +with any LAMMPS units, but you would need to create your own custom +CC.KC potential file with all coefficients converted to the appropriate +units. + +[Related commands:] + +"pair_coeff"_pair_coeff.html +"pair_none"_pair_none.html +"pair_style hybrid/overlay"_pair_hybrid.html +"pair_style kolmogorov/crespi/z"_pair_kolmogorov_crespi_z.html +"pair_style ilp/graphene/hbn"_pair_ilp_graphene_hbn.html + +[Default:] tap_flag = 0 + +:line + +:link(Kolmogorov1) +[(Kolmogorov)] A. N. Kolmogorov, V. H. Crespi, Phys. Rev. B 71, 235415 (2005) diff --git a/doc/src/pair_kolmogorov_crespi_z.txt b/doc/src/pair_kolmogorov_crespi_z.txt index c7a6d4194f..c7e005a591 100644 --- a/doc/src/pair_kolmogorov_crespi_z.txt +++ b/doc/src/pair_kolmogorov_crespi_z.txt @@ -25,7 +25,7 @@ pair_coeff 1 2 kolmogorov/crespi/z CC.KC C C :pre [Description:] The {kolmogorov/crespi/z} style computes the Kolmogorov-Crespi interaction -potential as described in "(KC05)"_#KC05. An important simplification is made, +potential as described in "(Kolmogorov)"_#KC05. An important simplification is made, which is to take all normals along the z-axis. :c,image(Eqs/pair_kolmogorov_crespi_z.jpg) @@ -65,7 +65,7 @@ LAMMPS"_Section_start.html#start_3 section for more info. :line :link(KC05) -[(KC05)] A. N. Kolmogorov, V. H. Crespi, Phys. Rev. B 71, 235415 (2005) +[(Kolmogorov)] A. N. Kolmogorov, V. H. Crespi, Phys. Rev. B 71, 235415 (2005) :link(vanWijk) [(vanWijk)] M. M. van Wijk, A. Schuring, M. I. Katsnelson, and A. Fasolino, diff --git a/doc/src/pair_lj.txt b/doc/src/pair_lj.txt index 058d54fb59..e297d479bc 100644 --- a/doc/src/pair_lj.txt +++ b/doc/src/pair_lj.txt @@ -32,6 +32,8 @@ pair_style lj/cut/coul/long/omp command :h3 pair_style lj/cut/coul/msm command :h3 pair_style lj/cut/coul/msm/gpu command :h3 pair_style lj/cut/coul/msm/omp command :h3 +pair_style lj/cut/coul/wolf command :h3 +pair_style lj/cut/coul/wolf/omp command :h3 pair_style lj/cut/tip4p/cut command :h3 pair_style lj/cut/tip4p/cut/omp command :h3 pair_style lj/cut/tip4p/long command :h3 @@ -63,6 +65,10 @@ args = list of arguments for a particular style :ul {lj/cut/coul/msm} args = cutoff (cutoff2) cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units) cutoff2 = global cutoff for Coulombic (optional) (distance units) + {lj/cut/coul/wolf} args = alpha cutoff (cutoff2) + alpha = damping parameter (inverse distance units) + cutoff = global cutoff for LJ (and Coulombic if only 2 arg) (distance units) + cutoff2 = global cutoff for Coulombic (optional) (distance units) {lj/cut/tip4p/cut} args = otype htype btype atype qdist cutoff (cutoff2) otype,htype = atom types for TIP4P O and H btype,atype = bond and angle types for TIP4P waters @@ -115,6 +121,10 @@ pair_style lj/cut/tip4p/cut 1 2 7 8 0.15 12.0 10.0 pair_coeff * * 100.0 3.0 pair_coeff 1 1 100.0 3.5 9.0 :pre +pair_style lj/cut/coul/wolf 0.2 5. 10.0 +pair_coeff * * 1.0 1.0 +pair_coeff 1 1 1.0 1.0 2.5 :pre + pair_style lj/cut/tip4p/long 1 2 7 8 0.15 12.0 pair_style lj/cut/tip4p/long 1 2 7 8 0.15 12.0 10.0 pair_coeff * * 100.0 3.0 @@ -179,6 +189,24 @@ that a term is added for the "core/shell model"_Section_howto.html#howto_25 to allow charges on core and shell particles to be separated by r = 0.0. +Style {coul/wolf} adds a Coulombic pairwise interaction via the Wolf +summation method, described in "Wolf"_#Wolf1, given by: + +:c,image(Eqs/pair_coul_wolf.jpg) + +where {alpha} is the damping parameter, and erfc() is the +complementary error-function terms. This potential +is essentially a short-range, spherically-truncated, +charge-neutralized, shifted, pairwise {1/r} summation. With a +manipulation of adding and subtracting a self term (for i = j) to the +first and second term on the right-hand-side, respectively, and a +small enough {alpha} damping parameter, the second term shrinks and +the potential becomes a rapidly-converging real-space summation. With +a long enough cutoff and small enough alpha parameter, the energy and +forces calculated by the Wolf summation method approach those of the +Ewald sum. So it is a means of getting effective long-range +interactions with a short-range potential. + Styles {lj/cut/tip4p/cut} and {lj/cut/tip4p/long} implement the TIP4P water model of "(Jorgensen)"_#Jorgensen2, which introduces a massless site located a short distance away from the oxygen atom along the diff --git a/doc/src/pair_meam.txt b/doc/src/pair_meam.txt index 62fa59f406..c7449428bd 100644 --- a/doc/src/pair_meam.txt +++ b/doc/src/pair_meam.txt @@ -77,7 +77,7 @@ See the "pair_coeff"_pair_coeff.html doc page for alternate ways to specify the path for the potential files. As an example, the potentials/library.meam file has generic MEAM -settings for a variety of elements. The potentials/sic.meam file has +settings for a variety of elements. The potentials/SiC.meam file has specific parameter settings for a Si and C alloy system. If your LAMMPS simulation has 4 atoms types and you want the 1st 3 to be Si, and the 4th to be C, you would use the following pair_coeff command: @@ -105,6 +105,15 @@ This can be used when a {meam} potential is used as part of the {hybrid} pair style. The NULL values are placeholders for atom types that will be used with other potentials. +NOTE: If the 2nd filename is NULL, the element names between the two +filenames can appear in any order, e.g. "Si C" or "C Si" in the +example above. However, if the 2nd filename is not NULL (as in the +example above), it contains settings that are Fortran-indexed for the +elements that preceed it. Thus you need to insure you list the +elements between the filenames in an order consistent with how the +values in the 2nd filename are indexed. See details below on the +syntax for settings in the 2nd file. + The MEAM library file provided with LAMMPS has the name potentials/library.meam. It is the "meamf" file used by other MD codes. Aside from blank and comment lines (start with #) which can @@ -164,7 +173,15 @@ keyword(I) = value keyword(I,J) = value keyword(I,J,K) = value :pre -The recognized keywords are as follows: +The indices I, J, K correspond to the elements selected from the +MEAM library file numbered in the order of how those elements were +selected starting from 1. Thus for the example given below + +pair_coeff * * library.meam Si C sic.meam Si Si Si C :pre + +an index of 1 would refer to Si and an index of 2 to C. + +The recognized keywords for the parameter file are as follows: Ec, alpha, rho0, delta, lattce, attrac, repuls, nn2, Cmin, Cmax, rc, delr, augt1, gsmooth_factor, re diff --git a/doc/src/pair_smd_hertz.txt b/doc/src/pair_smd_hertz.txt index 2a70c598ce..eeaa3387a4 100644 --- a/doc/src/pair_smd_hertz.txt +++ b/doc/src/pair_smd_hertz.txt @@ -28,7 +28,7 @@ The parameter has units of pressure and should equal roughly of the Young's modulus (or bulk modulus in the case of fluids) of the material model associated with the SPH particles. The parameter {scale_factor} can be used to scale the particles' contact radii. This can be useful to control how close -particles can approach each other. Usually, {scale_factor}=1.0. +particles can approach each other. Usually, {scale_factor} =1.0. :line diff --git a/doc/src/pair_smd_triangulated_surface.txt b/doc/src/pair_smd_triangulated_surface.txt index 76d3891a3c..c32bf3a22e 100644 --- a/doc/src/pair_smd_triangulated_surface.txt +++ b/doc/src/pair_smd_triangulated_surface.txt @@ -29,7 +29,7 @@ The parameter has units of pressure and should equal roughly of the Young's modulus (or bulk modulus in the case of fluids) of the material model associated with the SPH particle The parameter {scale_factor} can be used to scale the particles' contact radii. This can be useful to control how close -particles can approach the triangulated surface. Usually, {scale_factor}=1.0. +particles can approach the triangulated surface. Usually, {scale_factor} =1.0. :line diff --git a/doc/src/pair_smd_ulsph.txt b/doc/src/pair_smd_ulsph.txt index 393bbc0665..268fe78d02 100644 --- a/doc/src/pair_smd_ulsph.txt +++ b/doc/src/pair_smd_ulsph.txt @@ -12,8 +12,8 @@ pair_style smd/ulsph command :h3 pair_style smd/ulsph args :pre -these keywords must be given :l -keyword = {*DENSITY_SUMMATION} or {*DENSITY_CONTINUITY} and {*VELOCITY_GRADIENT} or {*NO_VELOCITY_GRADIENT} and {*GRADIENT_CORRECTION} or {*NO_GRADIENT_CORRECTION} +these keywords must be given :ul +keyword = {*DENSITY_SUMMATION} or {*DENSITY_CONTINUITY} and {*VELOCITY_GRADIENT} or {*NO_VELOCITY_GRADIENT} and {*GRADIENT_CORRECTION} or {*NO_GRADIENT_CORRECTION} :pre [Examples:] diff --git a/doc/src/pair_snap.txt b/doc/src/pair_snap.txt index 593765aa63..27dcf6082b 100644 --- a/doc/src/pair_snap.txt +++ b/doc/src/pair_snap.txt @@ -7,6 +7,7 @@ :line pair_style snap command :h3 +pair_style snap/kk command :h3 [Syntax:] @@ -171,6 +172,29 @@ This pair style can only be used via the {pair} keyword of the :line +Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are +functionally the same as the corresponding style without the suffix. +They have been optimized to run faster, depending on your available +hardware, as discussed in "Section 5"_Section_accelerate.html +of the manual. The accelerated styles take the same arguments and +should produce the same results, except for round-off and precision +issues. + +These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, +USER-OMP and OPT packages, respectively. They are only enabled if +LAMMPS was built with those packages. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info. + +You can specify the accelerated styles explicitly in your input script +by including their suffix, or you can use the "-suffix command-line +switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can +use the "suffix"_suffix.html command in your input script. + +See "Section 5"_Section_accelerate.html of the manual for +more instructions on how to use the accelerated styles effectively. + +:line + [Restrictions:] This style is part of the SNAP package. It is only enabled if diff --git a/doc/src/pair_ufm.txt b/doc/src/pair_ufm.txt new file mode 100644 index 0000000000..88a22864cc --- /dev/null +++ b/doc/src/pair_ufm.txt @@ -0,0 +1,135 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +pair_style ufm command :h3 +pair_style ufm/gpu command :h3 +pair_style ufm/omp command :h3 +pair_style ufm/opt command :h3 + +[Syntax:] + +pair_style ufm cutoff :pre + +cutoff = global cutoff for {ufm} interactions (distance units) :ul + +[Examples:] + +pair_style ufm 4.0 +pair_coeff 1 1 100.0 1.0 2.5 +pair_coeff * * 100.0 1.0 :pre + + +pair_style ufm 4.0 +pair_coeff * * 10.0 1.0 +variable prefactor equal ramp(10,100) +fix 1 all adapt 1 pair ufm epsilon * * v_prefactor :pre + +[Description:] + +Style {ufm} computes pairwise interactions using the Uhlenbeck-Ford model (UFM) potential "(Paula Leite2016)"_#PL2 which is given by + +:c,image(Eqs/pair_ufm.jpg) + +where rc is the cutoff, sigma is a distance-scale and epsilon is an energy-scale, i.e., a product of Boltzmann constant kB, temperature T and the Uhlenbeck-Ford p-parameter which is responsible +to control the softness of the interactions "(Paula Leite2017)"_#PL1. +This model is useful as a reference system for fluid-phase free-energy calculations "(Paula Leite2016)"_#PL2. + +The following coefficients must be defined for each pair of atom types +via the "pair_coeff"_pair_coeff.html command as in the examples above, +or in the data file or restart files read by the +"read_data"_read_data.html or "read_restart"_read_restart.html +commands, or by mixing as described below: + +epsilon (energy units) +sigma (distance units) +cutoff (distance units) :ul + +The last coefficient is optional. If not specified, the global {ufm} +cutoff is used. + + +The "fix adapt"_fix_adapt.html command can be used to vary epsilon and sigma for this pair style over the course of a simulation, in which case +pair_coeff settings for epsilon and sigma must still be specified, but will be +overridden. For example these commands will vary the prefactor epsilon for +all pairwise interactions from 10.0 at the beginning to 100.0 at the end +of a run: + +variable prefactor equal ramp(10,100) +fix 1 all adapt 1 pair ufm epsilon * * v_prefactor :pre + +NOTE: The thermodynamic integration procedure can be performed with this potential using "fix adapt"_fix_adapt.html. This command will rescale the force on each atom by varying a scale variable, which always starts with value 1.0. The syntax is the same described above, however, changing epsilon to scale. A detailed explanation of how to use this command and perform nonequilibrium thermodynamic integration in LAMMPS is given in the paper by "(Freitas)"_#Freitas2. + +:line + +Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are +functionally the same as the corresponding style without the suffix. +They have been optimized to run faster, depending on your available +hardware, as discussed in "Section 5"_Section_accelerate.html +of the manual. The accelerated styles take the same arguments and +should produce the same results, except for round-off and precision +issues. + +These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, +USER-OMP and OPT packages, respectively. They are only enabled if +LAMMPS was built with those packages. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info. + +You can specify the accelerated styles explicitly in your input script +by including their suffix, or you can use the "-suffix command-line +switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can +use the "suffix"_suffix.html command in your input script. + +See "Section 5"_Section_accelerate.html of the manual for +more instructions on how to use the accelerated styles effectively. + +:line + +[Mixing, shift, table, tail correction, restart, rRESPA info]: + +For atom type pairs I,J and I != J, the A coefficient and cutoff +distance for this pair style can be mixed. A is always mixed via a +{geometric} rule. The cutoff is mixed according to the pair_modify +mix value. The default mix value is {geometric}. See the +"pair_modify" command for details. + +This pair style support the "pair_modify"_pair_modify.html shift option for the energy of the pair interaction. + +The "pair_modify"_pair_modify.html table and tail are not relevant for this +pair style. + +This pair style does not support the "pair_modify"_pair_modify.html tail option for adding long-range tail corrections to energy and pressure. + +This pair style writes its information to "binary restart +files"_restart.html, so pair_style and pair_coeff commands do not need +to be specified in an input script that reads a restart file. + +This pair style can only be used via the {pair} keyword of the +"run_style respa"_run_style.html command. It does not support the +{inner}, {middle}, {outer} keywords. + +:line + +[Restrictions:] none + +[Related commands:] + +"pair_coeff"_pair_coeff.html, "fix adapt"_fix_adapt.html + +[Default:] none + + +:link(PL1) +[(Paula Leite2017)] Paula Leite, Santos-Florez, and de Koning, Phys Rev E, 96, +32115 (2017). + +:link(PL2) +[(Paula Leite2016)] Paula Leite , Freitas, Azevedo, and de Koning, J Chem Phys, 126, +044509 (2016). + +:link(Freitas2) +[(Freitas)] Freitas, Asta, and de Koning, Computational Materials Science, 112, 333 (2016). diff --git a/doc/src/pair_yukawa.txt b/doc/src/pair_yukawa.txt index 61d6bde6a9..e7c063ded9 100644 --- a/doc/src/pair_yukawa.txt +++ b/doc/src/pair_yukawa.txt @@ -9,6 +9,7 @@ pair_style yukawa command :h3 pair_style yukawa/gpu command :h3 pair_style yukawa/omp command :h3 +pair_style yukawa/kk command :h3 [Syntax:] diff --git a/doc/src/pair_zbl.txt b/doc/src/pair_zbl.txt index 5ab672171b..1984cd831f 100644 --- a/doc/src/pair_zbl.txt +++ b/doc/src/pair_zbl.txt @@ -8,6 +8,7 @@ pair_style zbl command :h3 pair_style zbl/gpu command :h3 +pair_style zbl/kk command :h3 pair_style zbl/omp command :h3 [Syntax:] diff --git a/doc/src/pairs.txt b/doc/src/pairs.txt index ec21b7a02e..202aaa9c0f 100644 --- a/doc/src/pairs.txt +++ b/doc/src/pairs.txt @@ -11,17 +11,20 @@ Pair Styles :h1 pair_awpmd pair_beck pair_body + pair_body_rounded_polygon pair_bop pair_born pair_brownian pair_buck pair_buck_long + pair_buck6d_coul_gauss pair_charmm pair_class2 pair_colloid pair_comb pair_coul pair_coul_diel + pair_coul_shield pair_cs pair_dipole pair_dpd @@ -32,6 +35,7 @@ Pair Styles :h1 pair_eff pair_eim pair_exp6_rx + pair_extep pair_gauss pair_gayberne pair_gran @@ -39,7 +43,9 @@ Pair Styles :h1 pair_gw pair_hbond_dreiding pair_hybrid + pair_ilp_graphene_hbn pair_kim + pair_kolmogorov_crespi_full pair_kolmogorov_crespi_z pair_lcbop pair_line_lj @@ -100,6 +106,7 @@ Pair Styles :h1 pair_tersoff_zbl pair_thole pair_tri_lj + pair_ufm pair_vashishta pair_yukawa pair_yukawa_colloid diff --git a/doc/src/print.txt b/doc/src/print.txt index 4c9e5b4d76..77e0c7cfd3 100644 --- a/doc/src/print.txt +++ b/doc/src/print.txt @@ -14,10 +14,11 @@ print string keyword value :pre string = text string to print, which may contain variables :ulb,l zero or more keyword/value pairs may be appended :l -keyword = {file} or {append} or {screen} :l +keyword = {file} or {append} or {screen} or {universe} :l {file} value = filename {append} value = filename - {screen} value = {yes} or {no} :pre + {screen} value = {yes} or {no} + {universe} value = {yes} or {no} :pre :ule [Examples:] @@ -26,6 +27,7 @@ print "Done with equilibration" file info.dat print Vol=$v append info.dat screen no print "The system volume is now $v" print 'The system volume is now $v' +print "NEB calculation 1 complete" screen no universe yes print """ System volume = $v System temperature = $t @@ -49,6 +51,11 @@ it does not exist. If the {screen} keyword is used, output to the screen and logfile can be turned on or off as desired. +If the {universe} keyword is used, output to the global screen and +logfile can be turned on or off as desired. In multi-partition +calculations, the {screen} option and the corresponding output only +apply to the screen and logfile of the individual partition. + If you want the print command to be executed multiple times (with changing variable values), there are 3 options. First, consider using the "fix print"_fix_print.html command, which will print a string @@ -74,4 +81,4 @@ thermodynamic properties, global values calculated by a [Default:] -The option defaults are no file output and screen = yes. +The option defaults are no file output, screen = yes, and universe = no. diff --git a/doc/src/python.txt b/doc/src/python.txt index c6538ded45..1ac2b48528 100644 --- a/doc/src/python.txt +++ b/doc/src/python.txt @@ -406,7 +406,7 @@ cases, LAMMPS has no simple way to check that something illogical is being attempted. The same applies to Python functions called during a simulation run at -each time step using "fix python"_fix_python.html. +each time step using "fix python/invoke"_fix_python_invoke.html. :line @@ -493,6 +493,6 @@ different source files, problems may occur. [Related commands:] -"shell"_shell.html, "variable"_variable.html, "fix python"_fix_python.html +"shell"_shell.html, "variable"_variable.html, "fix python/invoke"_fix_python_invoke.html [Default:] none diff --git a/doc/src/read_data.txt b/doc/src/read_data.txt index 8c9aa02e22..fd297e36c1 100644 --- a/doc/src/read_data.txt +++ b/doc/src/read_data.txt @@ -15,10 +15,11 @@ read_data file keyword args ... :pre file = name of data file to read in :ulb,l zero or more keyword/arg pairs may be appended :l keyword = {add} or {offset} or {shift} or {extra/atom/types} or {extra/bond/types} or {extra/angle/types} or {extra/dihedral/types} or {extra/improper/types} or {extra/bond/per/atom} or {extra/angle/per/atom} or {extra/dihedral/per/atom} or {extra/improper/per/atom} or {group} or {nocoeff} or {fix} :l - {add} arg = {append} or {Nstart} or {merge} - append = add new atoms with IDs appended to current IDs - Nstart = add new atoms with IDs starting with Nstart - merge = add new atoms with their IDs unchanged + {add} arg = {append} or {IDoffset} or {IDoffset MOLoffset} or {merge} + append = add new atoms with atom IDs appended to current IDs + IDoffset = add new atoms with atom IDs having IDoffset added + MOLoffset = add new atoms with molecule IDs having MOLoffset added (only when molecule IDs are enabled) + merge = add new atoms with their atom IDs (and molecule IDs) unchanged {offset} args = toff boff aoff doff ioff toff = offset to add to atom types boff = offset to add to bond types @@ -120,20 +121,26 @@ boundary, then the atoms may become far apart if the box size grows. This will separate the atoms in the bond, which can lead to "lost" bond atoms or bad dynamics. -The three choices for the {add} argument affect how the IDs of atoms -in the data file are treated. If {append} is specified, atoms in the -data file are added to the current system, with their atom IDs reset -so that an atomID = M in the data file becomes atomID = N+M, where N -is the largest atom ID in the current system. This rule is applied to -all occurrences of atom IDs in the data file, e.g. in the Velocity or -Bonds section. If {Nstart} is specified, then {Nstart} is a numeric -value is given, e.g. 1000, so that an atomID = M in the data file -becomes atomID = 1000+M. If {merge} is specified, the data file atoms +The three choices for the {add} argument affect how the atom IDs and +molecule IDs of atoms in the data file are treated. If {append} is +specified, atoms in the data file are added to the current system, +with their atom IDs reset so that an atomID = M in the data file +becomes atomID = N+M, where N is the largest atom ID in the current +system. This rule is applied to all occurrences of atom IDs in the +data file, e.g. in the Velocity or Bonds section. This is also done +for molecule IDs, if the atom style does support molecule IDs or +they are enabled via fix property/atom. If {IDoffset} is specified, +then {IDoffset} is a numeric value is given, e.g. 1000, so that an +atomID = M in the data file becomes atomID = 1000+M. For systems +with enabled molecule IDs, another numerical argument {MOLoffset} +is required representing the equivalent offset for molecule IDs. +If {merge} is specified, the data file atoms are added to the current system without changing their IDs. They are assumed to merge (without duplication) with the currently defined atoms. It is up to you to insure there are no multiply defined atom IDs, as LAMMPS only performs an incomplete check that this is the case -by insuring the resulting max atomID >= the number of atoms. +by insuring the resulting max atomID >= the number of atoms. For +molecule IDs, there is no check done at all. The {offset} and {shift} keywords can only be used if the {add} keyword is also specified. @@ -547,7 +554,7 @@ charge: atom-ID atom-type q x y z dipole: atom-ID atom-type q x y z mux muy muz dpd: atom-ID atom-type theta x y z edpd: atom-ID atom-type edpd_temp edpd_cv x y z -mdpd: atom-ID atom-type x y z +mdpd: atom-ID atom-type rho x y z tdpd: atom-ID atom-type x y z cc1 cc2 ... ccNspecies electron: atom-ID atom-type q spin eradius x y z ellipsoid: atom-ID atom-type ellipsoidflag density x y z diff --git a/doc/src/read_dump.txt b/doc/src/read_dump.txt index 381e29f6e0..23f6274582 100644 --- a/doc/src/read_dump.txt +++ b/doc/src/read_dump.txt @@ -27,7 +27,7 @@ keyword = {box} or {replace} or {purge} or {trim} or {add} or {label} or {scaled {replace} value = {yes} or {no} = overwrite atoms with dump atoms {purge} value = {yes} or {no} = delete all atoms before adding dump atoms {trim} value = {yes} or {no} = trim atoms not in dump snapshot - {add} value = {yes} or {no} = add new dump atoms to system + {add} value = {yes} or {keep} or {no} = add new dump atoms to system {label} value = field column field = one of the listed fields or {id} or {type} column = label on corresponding column in dump file @@ -169,9 +169,9 @@ file, in order, until a match is found. The dump file must also contain atom IDs, with a column label of "id". -If the {add} keyword is specified with a value of {yes}, as discussed -below, the dump file must contain atom types, with a column label of -"type". +If the {add} keyword is specified with a value of {yes} or {keep}, as +discussed below, the dump file must contain atom types, with a column +label of "type". If a column label you want to read from the dump file is not a match to a specified field, the {label} keyword can be used to specify the @@ -231,26 +231,31 @@ IDs that are in the current system but not in the dump snapshot are deleted. These atoms are unaffected if the {trim} keyword is specified with a {no} value. -If the {add} keyword is specified with a {yes} value, then atoms with -IDs that are in the dump snapshot, but not in the current system are -added to the system. These dump atoms are ignored if the {add} -keyword is specified with a {no} value. +If the {add} keyword is specified with a {no} value (default), then +dump file atoms with IDs that are not in the current system are not +added to the system. They are simply ignored. -Note that atoms added via the {add} keyword will have only the -attributes read from the dump file due to the {field} arguments. If -{x} or {y} or {z} is not specified as a field, a value of 0.0 is used -for added atoms. Added atoms must have an atom type, so this value -must appear in the dump file. +If a {yes} value is specified, the atoms with new IDs are added to the +system but their atom IDs are not preserved. Instead, after all the +atoms are added, new IDs are assigned to them in the same manner as is +described for the "create_atoms"_create_atoms.html command. Basically +the largest existing atom ID in the system is identified, and all the +added atoms are assigned IDs that consecutively follow the largest ID. + +If a {keep} value is specified, the atoms with new IDs are added to +the system and their atom IDs are preserved. This may lead to +non-contiguous IDs for the combined system. + +Note that atoms added via the {add} keyword will only have the +attributes read from the dump file due to the {field} arguments. For +example, if {x} or {y} or {z} or {q} is not specified as a field, a +value of 0.0 is used for added atoms. Added atoms must have an atom +type, so this value must appear in the dump file. Any other attributes (e.g. charge or particle diameter for spherical particles) will be set to default values, the same as if the "create_atoms"_create_atoms.html command were used. -Note that atom IDs are not preserved for new dump snapshot atoms added -via the {add} keyword. The procedure for assigning new atom IDS to -added atoms is the same as is described for the -"create_atoms"_create_atoms.html command. - :line Atom coordinates read from the dump file are first converted into diff --git a/doc/src/replicate.txt b/doc/src/replicate.txt index 291558e0e5..08523ecdd8 100644 --- a/doc/src/replicate.txt +++ b/doc/src/replicate.txt @@ -10,9 +10,11 @@ replicate command :h3 [Syntax:] -replicate nx ny nz :pre +replicate nx ny nz {keyword} :pre -nx,ny,nz = replication factors in each dimension :ul +nx,ny,nz = replication factors in each dimension :ulb +optional {keyword} = {bbox} :l + {bbox} = only check atoms in replicas that overlap with a processor's subdomain :ule [Examples:] @@ -43,6 +45,12 @@ file that crosses a periodic boundary should be between two atoms with image flags that differ by 1. This will allow the bond to be unwrapped appropriately. +The optional keyword {bbox} uses a bounding box to only check atoms +in replicas that overlap with a processor's subdomain when assigning +atoms to processors, and thus can result in substantial speedups for +calculations using a large number of processors. It does require +temporarily using more memory. + [Restrictions:] A 2d simulation cannot be replicated in the z dimension. diff --git a/doc/src/reset_ids.txt b/doc/src/reset_ids.txt new file mode 100644 index 0000000000..8655a9d54f --- /dev/null +++ b/doc/src/reset_ids.txt @@ -0,0 +1,56 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +reset_ids command :h3 + +[Syntax:] + +reset_ids :pre + +[Examples:] + +reset_ids :pre + +[Description:] + +Reset atom IDs for the system, including all the global IDs stored +for bond, angle, dihedral, improper topology data. This will +create a set of IDs that are numbered contiguously from 1 to N +for a N atoms system. + +This can be useful to do after perfoming a "delete_atoms" command for +a molecular system. The delete_atoms compress yes option will not +perform this operation due to the existence of bond topology. It can +also be useful to do after any simulation which has lost atoms, +e.g. due to atoms moving outside a simulation box with fixed +boundaries (see the "boundary command"), or due to evaporation (see +the "fix evaporate" command). + +Note that the resetting of IDs is not really a compression, where gaps +in atom IDs are removed by decrementing atom IDs that are larger. +Instead the IDs for all atoms are erased, and new IDs are assigned so +that the atoms owned by an individual processor have consecutive IDs, +as the "create_atoms"_create_atoms.html command explains. + +NOTE: If this command is used before a "pair style"_pair_style.html is +defined, an error about bond topology atom IDs not being found may +result. This is because the cutoff distance for ghost atom +communication was not sufficient to find atoms in bonds, angles, etc +that are owned by other processors. The "comm_modify +cutoff"_comm_modify.html command can be used to correct this issue. +Or you can define a pair style before using this command. If you do +the former, you should unset the comm_modify cutoff after using +reset_ids so that subsequent communication is not inefficient. + +[Restrictions:] none + +[Related commands:] + +"delete_atoms"_delete_atoms.html + +[Default:] none diff --git a/doc/src/tutorial_pylammps.txt b/doc/src/tutorial_pylammps.txt index 52eb6415db..11cddb3cbf 100644 --- a/doc/src/tutorial_pylammps.txt +++ b/doc/src/tutorial_pylammps.txt @@ -6,14 +6,14 @@ :line -PyLammps Tutorial :h1 +PyLammps Tutorial :h3 -Overview :h2 +Overview :h4 PyLammps is a Python wrapper class which can be created on its own or use an existing lammps Python object. It creates a simpler, Python-like interface to @@ -23,16 +23,16 @@ C++ code implementation. Finally, the IPyLammps wrapper builds on top of PyLammps and adds some additional features for IPython integration into IPython notebooks, e.g. for embedded visualization output from dump/image. -Comparison of lammps and PyLammps interfaces :h3 +Comparison of lammps and PyLammps interfaces :h5 -lammps.lammps :h4 +lammps.lammps :h6 uses C-Types direct memory access to native C++ data provides functions to send and receive data to LAMMPS requires knowledge of how LAMMPS internally works (C pointers, etc) :ul -lammps.PyLammps :h4 +lammps.PyLammps :h6 higher-level abstraction built on top of original C-Types interface manipulation of Python objects @@ -41,11 +41,11 @@ shorter, more concise Python better IPython integration, designed for quick prototyping :ul -Quick Start :h2 +Quick Start :h4 -System-wide Installation :h3 +System-wide Installation :h5 -Step 1: Building LAMMPS as a shared library :h4 +Step 1: Building LAMMPS as a shared library :h6 To use LAMMPS inside of Python it has to be compiled as shared library. This library is then loaded by the Python interface. In this example we enable the @@ -60,7 +60,7 @@ make yes-MOLECULE :pre # compile shared library using Makefile make mpi mode=shlib LMP_INC="-DLAMMPS_PNG -DLAMMPS_JPEG -DLAMMPS_FFMPEG -DLAMMPS_EXCEPTIONS" JPG_LIB="-lpng -ljpeg" :pre -Step 2: Installing the LAMMPS Python package :h4 +Step 2: Installing the LAMMPS Python package :h6 PyLammps is part of the lammps Python package. To install it simply install that package into your current Python installation. @@ -71,12 +71,12 @@ python install.py :pre NOTE: Recompiling the shared library requires reinstalling the Python package -Installation inside of a virtualenv :h3 +Installation inside of a virtualenv :h5 You can use virtualenv to create a custom Python environment specifically tuned for your workflow. -Benefits of using a virtualenv :h4 +Benefits of using a virtualenv :h6 isolation of your system Python installation from your development installation installation can happen in your user directory without root access (useful for HPC clusters) @@ -87,7 +87,7 @@ you can even install specific old versions of a package if necessary :ul apt-get install python-virtualenv :pre -Creating a virtualenv with lammps installed :h4 +Creating a virtualenv with lammps installed :h6 # create virtualenv name 'testing' :pre @@ -107,7 +107,7 @@ source testing/bin/activate :pre (testing) deactivate :pre -Creating a new instance of PyLammps :h2 +Creating a new instance of PyLammps :h4 To create a PyLammps object you need to first import the class from the lammps module. By using the default constructor, a new {lammps} instance is created. @@ -121,7 +121,7 @@ from lammps import lammps, PyLammps lmp = lammps() L = PyLammps(ptr=lmp) :pre -Commands :h2 +Commands :h4 Sending a LAMMPS command with the existing library interfaces is done using the command method of the lammps object instance. @@ -155,7 +155,7 @@ them automatically to a final command string. L.region("box block", xlo, xhi, ylo, yhi, zlo, zhi) :pre -System state :h2 +System state :h4 In addition to dispatching commands directly through the PyLammps object, it also provides several properties which allow you to query the system state. @@ -208,7 +208,7 @@ List of groups present in the current system :dd :dle -Working with LAMMPS variables :h2 +Working with LAMMPS variables :h4 LAMMPS variables can be both defined and accessed via the PyLammps interface. @@ -229,7 +229,7 @@ property of this object. print(a.value) a.value = 4 :pre -Retrieving the value of an arbitrary LAMMPS expressions :h2 +Retrieving the value of an arbitrary LAMMPS expressions :h4 LAMMPS expressions can be immediately evaluated by using the eval method. The passed string parameter can be any expression containing global thermo values, @@ -240,7 +240,7 @@ result = L.eval("pe") # potential energy :pre result = L.eval("v_t/2.0") :pre -Accessing atom data :h2 +Accessing atom data :h4 All atoms in the current simulation can be accessed by using the L.atoms list. Each element of this list is an object which exposes its properties (id, type, @@ -263,7 +263,7 @@ L.atoms\[0\].position = (1.0, 0.0) :pre # set position in 3D simulation L.atoms\[0\].position = (1.0, 0.0, 1.) :pre -Evaluating thermo data :h2 +Evaluating thermo data :h4 Each simulation run usually produces thermo output based on system state, computes, fixes or variables. The trajectories of these values can be queried @@ -291,7 +291,7 @@ steps = L.runs\[0\].step ke = L.runs\[0\].ke plt.plot(steps, ke) :pre -Error handling with PyLammps :h2 +Error handling with PyLammps :h4 Compiling the shared library with C++ exception support provides a better error handling experience. Without exceptions the LAMMPS code will terminate the @@ -304,7 +304,7 @@ current LAMMPS process is in an illegal state and must be terminated. It is advised to save your data and terminate the Python instance as quickly as possible. -Using PyLammps in IPython notebooks and Jupyter :h2 +Using PyLammps in IPython notebooks and Jupyter :h4 If the LAMMPS Python package is installed for the same Python interpreter as IPython, you can use PyLammps directly inside of an IPython notebook inside of @@ -320,7 +320,7 @@ Python environment (this assumes you followed the Quick Start instructions): jupyter notebook :pre -IPyLammps Examples :h2 +IPyLammps Examples :h4 Examples of IPython notebooks can be found in the python/examples/pylammps subdirectory. To open these notebooks launch {jupyter notebook} inside this @@ -328,7 +328,7 @@ directory and navigate to one of them. If you compiled and installed a LAMMPS shared library with exceptions, PNG, JPEG and FFMPEG support you should be able to rerun all of these notebooks. -Validating a dihedral potential :h3 +Validating a dihedral potential :h5 This example showcases how an IPython Notebook can be used to compare a simple LAMMPS simulation of a harmonic dihedral potential to its analytical solution. @@ -353,7 +353,7 @@ plot inside the IPython notebook. :c,image(JPG/pylammps_dihedral.jpg) -Running a Monte Carlo relaxation :h3 +Running a Monte Carlo relaxation :h5 This second example shows how to use PyLammps to create a 2D Monte Carlo Relaxation simulation, computing and plotting energy terms and even embedding video output. @@ -424,7 +424,7 @@ The energies of each iteration are collected in a Python list and finally plotte The IPython notebook also shows how to use dump commands and embed video files inside of the IPython notebook. -Using PyLammps and mpi4py (Experimental) :h2 +Using PyLammps and mpi4py (Experimental) :h4 PyLammps can be run in parallel using mpi4py. This python package can be installed using @@ -451,7 +451,7 @@ mpirun -np 4 python melt.py :pre IMPORTANT NOTE: Any command must be executed by all MPI processes. However, evaluations and querying the system state is only available on rank 0. -Feedback and Contributing :h2 +Feedback and Contributing :h4 If you find this Python interface useful, please feel free to provide feedback and ideas on how to improve it to Richard Berger (richard.berger@temple.edu). We also diff --git a/doc/src/variable.txt b/doc/src/variable.txt index e3b7c5de0d..c0851464c3 100644 --- a/doc/src/variable.txt +++ b/doc/src/variable.txt @@ -689,7 +689,7 @@ increase in increments of z, starting at x, until a is reached. At that point the timestep increases in increments of c, from a to b, then after b, increments by z are resumed until y is reached. For any current timestep, the next timestep in the sequence is returned. Thus -if stride(1000,2000,100,1350,1360,1) is used in a variable by the +if stride2(1000,2000,100,1350,1360,1) is used in a variable by the "dump_modify every"_dump_modify.html command, it will generate the sequence of output timesteps: diff --git a/doc/src/write_data.txt b/doc/src/write_data.txt index 39e5a7f811..c76f20319c 100644 --- a/doc/src/write_data.txt +++ b/doc/src/write_data.txt @@ -16,6 +16,7 @@ file = name of data file to write out :ulb,l zero or more keyword/value pairs may be appended :l keyword = {pair} or {nocoeff} :l {nocoeff} = do not write out force field info + {nofix} = do not write out extra sections read by fixes {pair} value = {ii} or {ij} {ii} = write one line of pair coefficient info per atom type {ij} = write one line of pair coefficient info per IJ atom type pair :pre @@ -83,6 +84,12 @@ be written to the data file. This can be very helpful, if one wants to make significant changes to the force field or if the parameters are read in separately anyway, e.g. from an include file. +The {nofix} keyword requests that no extra sections read by fixes +should be written to the data file (see the {fix} option of the +"read_data"_read_data.html command for details). For example, this +option excludes sections for user-created per-atom properties +from "fix property/atom"_fix_property_atom.html. + The {pair} keyword lets you specify in what format the pair coefficient information is written into the data file. If the value is specified as {ii}, then one line per atom type is written, to @@ -120,4 +127,3 @@ setup, atom masses initialized, etc). [Default:] The option defaults are pair = ii. - diff --git a/doc/utils/converters/lammpsdoc/txt2rst.py b/doc/utils/converters/lammpsdoc/txt2rst.py index 9fac2f0635..17d0916157 100755 --- a/doc/utils/converters/lammpsdoc/txt2rst.py +++ b/doc/utils/converters/lammpsdoc/txt2rst.py @@ -67,7 +67,8 @@ class RSTMarkup(Markup): text = text.replace('*', '\\*') text = text.replace('^', '\\^') text = text.replace('|', '\\|') - text = re.sub(r'([^"])_', r'\1\\_', text) + text = re.sub(r'([^"])_([ \t\n\r\f])', r'\1\\\\_\2', text) + text = re.sub(r'([^"])_([^ \t\n\r\f])', r'\1\\_\2', text) return text def unescape_rst_chars(self, text): @@ -148,15 +149,18 @@ class RSTFormatting(Formatting): return "\n----------\n\n" + content.strip() def image(self, content, file, link=None): - if link and (link.lower().endswith('.jpg') or - link.lower().endswith('.jpeg') or - link.lower().endswith('.png') or - link.lower().endswith('.gif')): - converted = ".. thumbnail:: " + self.markup.unescape_rst_chars(link) + "\n" - else: - converted = ".. image:: " + self.markup.unescape_rst_chars(file) + "\n" - if link: - converted += " :target: " + self.markup.unescape_rst_chars(link) + "\n" + # 2017-12-07: commented out to disable thumbnail processing due to dropping + # support for obsolete sphinxcontrib.images extension + # + #if link and (link.lower().endswith('.jpg') or + # link.lower().endswith('.jpeg') or + # link.lower().endswith('.png') or + # link.lower().endswith('.gif')): + # converted = ".. thumbnail:: " + self.markup.unescape_rst_chars(link) + "\n" + #else: + converted = ".. image:: " + self.markup.unescape_rst_chars(file) + "\n" + if link: + converted += " :target: " + self.markup.unescape_rst_chars(link) + "\n" if "c" in self.current_command_list: converted += " :align: center\n" diff --git a/doc/utils/sphinx-config/conf.py b/doc/utils/sphinx-config/conf.py index 9cca50b3bf..6c70cf9804 100644 --- a/doc/utils/sphinx-config/conf.py +++ b/doc/utils/sphinx-config/conf.py @@ -31,8 +31,11 @@ import os # ones. extensions = [ 'sphinx.ext.mathjax', - 'sphinxcontrib.images', ] +# 2017-12-07: commented out, since this package is broken with Sphinx 16.x +# yet we can no longer use Sphinx 15.x, since that breaks with +# newer version of the multiprocessor module. +# 'sphinxcontrib.images', images_config = { 'default_image_width' : '25%', diff --git a/examples/COUPLE/simple/README b/examples/COUPLE/simple/README index 404bb37004..8a97137bf7 100644 --- a/examples/COUPLE/simple/README +++ b/examples/COUPLE/simple/README @@ -17,33 +17,36 @@ additional wrapper library that interfaces the C interface of the LAMMPS library to Fortran and also translates the MPI communicator from Fortran to C. -Once you have built LAMMPS as a library (see examples/COUPLE/README), -you can then build any of the driver codes with compile lines like -these, which include paths to the LAMMPS library interface, MPI (an -installed MPICH in this case), and FFTW (assuming you built LAMMPS as -a library with its PPPM solver). +First build LAMMPS as a library (see examples/COUPLE/README), e.g. -This builds the C++ driver with the LAMMPS library using a C++ compiler: +make mode=shlib mpi -g++ -I/home/sjplimp/lammps/src -c simple.cpp -g++ -L/home/sjplimp/lammps/src simple.o \ - -llammps -lfftw -lmpich -lmpl -lpthread -o simpleCC +You can then build any of the driver codes with compile lines like +these, which include paths to the LAMMPS library interface, and +linking with FFTW (only needed if you built LAMMPS as a library with +its PPPM solver). -This builds the C driver with the LAMMPS library using a C compiler: +This builds the C++ driver with the LAMMPS library using the mpiCC +(C++) compiler: -gcc -I/home/sjplimp/lammps/src -c simple.c -gcc -L/home/sjplimp/lammps/src simple.o \ - -llammps -lfftw -lmpich -lmpl -lpthread -lstdc++ -o simpleC +mpiCC -I/home/sjplimp/lammps/src -c simple.cpp +mpiCC -L/home/sjplimp/lammps/src simple.o -llammps -lfftw -o simpleCC + +This builds the C driver with the LAMMPS library using the mpicc (C) +compiler: + +mpicc -I/home/sjplimp/lammps/src -c simple.c +mpicc -L/home/sjplimp/lammps/src simple.o -llammps -lfftw -o simpleC This builds the Fortran wrapper and driver with the LAMMPS library -using a Fortran and C compiler, using the wrapper in the fortran -directory: +using the mpicc (C) and mpifort (Fortran) compilers, using the wrapper +in the fortran directory: cp ../fortran/libfwrapper.c . -gcc -I/home/sjplimp/lammps/src -c libfwrapper.c -gfortran -I/home/sjplimp/lammps/src -c simple.f90 -gfortran -L/home/sjplimp/lammps/src simple.o libfwrapper.o \ - -llammps -lfftw -lfmpich -lmpich -lpthread -lstdc++ -o simpleF +mpicc -I/home/sjplimp/lammps/src -c libfwrapper.c +mpifort -c simple.f90 +mpifort -L/home/sjplimp/lammps/src simple.o libfwrapper.o \ + -llammps -lfftw -o simpleF You then run simpleCC, simpleC, or simpleF on a parallel machine on some number of processors Q with 2 arguments: diff --git a/examples/COUPLE/simple/simple.c b/examples/COUPLE/simple/simple.c index cc813d78fe..ad603e09a6 100644 --- a/examples/COUPLE/simple/simple.c +++ b/examples/COUPLE/simple/simple.c @@ -145,7 +145,7 @@ int main(int narg, char **arg) for (i = 0; i < natoms; i++) type[i] = 1; lammps_command(lmp,"delete_atoms group all"); - lammps_create_atoms(lmp,natoms,NULL,type,x,v); + lammps_create_atoms(lmp,natoms,NULL,type,x,v,NULL,0); lammps_command(lmp,"run 10"); } diff --git a/examples/COUPLE/simple/simple.cpp b/examples/COUPLE/simple/simple.cpp index 894c708978..912f4b8689 100644 --- a/examples/COUPLE/simple/simple.cpp +++ b/examples/COUPLE/simple/simple.cpp @@ -109,11 +109,11 @@ int main(int narg, char **arg) int natoms = static_cast (lmp->atom->natoms); x = new double[3*natoms]; v = new double[3*natoms]; - lammps_gather_atoms(lmp,"x",1,3,x); - lammps_gather_atoms(lmp,"v",1,3,v); + lammps_gather_atoms(lmp,(char *) "x",1,3,x); + lammps_gather_atoms(lmp,(char *) "v",1,3,v); double epsilon = 0.1; x[0] += epsilon; - lammps_scatter_atoms(lmp,"x",1,3,x); + lammps_scatter_atoms(lmp,(char *) "x",1,3,x); // these 2 lines are the same @@ -124,21 +124,22 @@ int main(int narg, char **arg) // extract force on single atom two different ways if (lammps == 1) { - double **f = (double **) lammps_extract_atom(lmp,"f"); + double **f = (double **) lammps_extract_atom(lmp,(char *) "f"); printf("Force on 1 atom via extract_atom: %g\n",f[0][0]); - double *fx = (double *) lammps_extract_variable(lmp,"fx","all"); + double *fx = (double *) + lammps_extract_variable(lmp,(char *) "fx",(char *) "all"); printf("Force on 1 atom via extract_variable: %g\n",fx[0]); } // use commands_string() and commands_list() to invoke more commands - char *strtwo = "run 10\nrun 20"; + char *strtwo = (char *) "run 10\nrun 20"; if (lammps == 1) lammps_commands_string(lmp,strtwo); char *cmds[2]; - cmds[0] = "run 10"; - cmds[1] = "run 20"; + cmds[0] = (char *) "run 10"; + cmds[1] = (char *) "run 20"; if (lammps == 1) lammps_commands_list(lmp,2,cmds); // delete all atoms diff --git a/examples/COUPLE/simple/simple.f90 b/examples/COUPLE/simple/simple.f90 index eb5c272527..0ac3e4fd5c 100644 --- a/examples/COUPLE/simple/simple.f90 +++ b/examples/COUPLE/simple/simple.f90 @@ -115,9 +115,12 @@ PROGRAM f_driver CALL lammps_get_natoms(ptr,natoms) ALLOCATE(x(3*natoms)) - CALL lammps_gather_atoms(ptr,'x',1,3,x); - x(1) = x(1) + epsilon - CALL lammps_scatter_atoms(ptr,'x',1,3,x); + ! these calls are commented out, b/c libfwrapper.c + ! needs to be updated to use gather_atoms and scatter_atoms + + !CALL lammps_gather_atoms(ptr,'x',1,3,x); + !x(1) = x(1) + epsilon + !CALL lammps_scatter_atoms(ptr,'x',1,3,x); DEALLOCATE(x) diff --git a/examples/USER/meso/edpd/in.edpd b/examples/USER/meso/edpd/in.edpd index 316099bce3..af1a79d73d 100644 --- a/examples/USER/meso/edpd/in.edpd +++ b/examples/USER/meso/edpd/in.edpd @@ -1,54 +1,54 @@ -######################################################################## -### Heat conduction analog of periodic Poiseuille flow problem ### -### using energy-conserving DPD (eDPD) simulation ### -### ### -### Created : Zhen Li (zhen_li@brown.edu) ### -### Division of Applied Mathematics, Brown University. ### -### ### -### mDPD system setup follows Fig.12 in the publication: ### -### Z. Li, Y.-H. Tang, H. Lei, B. Caswell and G.E. Karniadakis. ### -### "Energy-conserving dissipative particle dynamics with ### -### temperature-dependent properties". J. Comput. Phys., ### -### 2014, 265: 113-127. DOI: 10.1016/j.jcp.2014.02.003 ### -######################################################################## -units lj -dimension 3 -boundary p p p -neighbor 0.2 bin -neigh_modify every 1 delay 0 check yes - -atom_style edpd - -region edpd block -10 10 -10 10 -5 5 units box -create_box 1 edpd -create_atoms 1 random 16000 276438 NULL -mass 1 1.0 -set atom * edpd/temp 1.0 -set atom * edpd/cv 1.0E5 - -pair_style edpd 1.58 9872598 -#pair_coeff 1 1 18.75 4.5 0.41 1.58 1.45E-5 2.0 1.58 -pair_coeff 1 1 18.75 4.5 0.41 1.58 1.41E-5 2.0 1.58 & - power 10.54 -3.66 3.44 -4.10 & - kappa -0.44 -3.21 5.04 0.00 - -compute mythermo all temp -thermo 100 -thermo_modify temp mythermo -thermo_modify flush yes - -velocity all create 1.0 432982 loop local dist gaussian - -fix mvv all mvv/edpd 0.5 -fix upper all edpd/source cuboid 0.0 5.0 0.0 20.0 10.0 10.0 0.01 -fix lower all edpd/source cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 -0.01 - -timestep 0.01 -run 500 -reset_timestep 0 - -compute temp all edpd/temp/atom -compute ccT all chunk/atom bin/1d y 0.0 1.0 -fix stat all ave/chunk 1 500 500 ccT c_temp density/number norm sample file temp.profile - -run 500 +######################################################################## +### Heat conduction analog of periodic Poiseuille flow problem ### +### using energy-conserving DPD (eDPD) simulation ### +### ### +### Created : Zhen Li (zhen_li@brown.edu) ### +### Division of Applied Mathematics, Brown University. ### +### ### +### mDPD system setup follows Fig.12 in the publication: ### +### Z. Li, Y.-H. Tang, H. Lei, B. Caswell and G.E. Karniadakis. ### +### "Energy-conserving dissipative particle dynamics with ### +### temperature-dependent properties". J. Comput. Phys., ### +### 2014, 265: 113-127. DOI: 10.1016/j.jcp.2014.02.003 ### +######################################################################## +units lj +dimension 3 +boundary p p p +neighbor 0.2 bin +neigh_modify every 1 delay 0 check yes + +atom_style edpd + +region edpd block -10 10 -10 10 -5 5 units box +create_box 1 edpd +create_atoms 1 random 16000 276438 NULL +mass 1 1.0 +set atom * edpd/temp 1.0 +set atom * edpd/cv 1.0E5 + +pair_style edpd 1.58 9872598 +#pair_coeff 1 1 18.75 4.5 0.41 1.58 1.45E-5 2.0 1.58 +pair_coeff 1 1 18.75 4.5 0.41 1.58 1.41E-5 2.0 1.58 & + power 10.54 -3.66 3.44 -4.10 & + kappa -0.44 -3.21 5.04 0.00 + +compute mythermo all temp +thermo 100 +thermo_modify temp mythermo +thermo_modify flush yes + +velocity all create 1.0 432982 loop local dist gaussian + +fix mvv all mvv/edpd 0.5 +fix upper all edpd/source cuboid 0.0 5.0 0.0 20.0 10.0 10.0 0.01 +fix lower all edpd/source cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 -0.01 + +timestep 0.01 +run 500 +reset_timestep 0 + +compute temp all edpd/temp/atom +compute ccT all chunk/atom bin/1d y 0.0 1.0 +fix stat all ave/chunk 1 500 500 ccT c_temp density/number norm sample file temp.profile + +run 500 diff --git a/examples/USER/meso/mdpd/in.mdpd b/examples/USER/meso/mdpd/in.mdpd index 201b4a340e..b0740c8227 100644 --- a/examples/USER/meso/mdpd/in.mdpd +++ b/examples/USER/meso/mdpd/in.mdpd @@ -1,52 +1,52 @@ -######################################################################## -#### 3D droplet oscilation using many-body DPD simulation ### -#### ### -#### Created : Zhen Li (zhen_li@brown.edu) ### -#### Division of Applied Mathematics, Brown University. ### -#### ### -#### mDPD parameters follow the choice of the publication: ### -#### Z. Li et al. "Three dimensional flow structures in a moving ### -#### droplet on substrate: a dissipative particle dynamics study" ### -#### Physics of Fluids, 2013, 25: 072103. DOI: 10.1063/1.4812366 ### -######################################################################## -units lj -dimension 3 -boundary p p p -neighbor 0.3 bin -neigh_modify every 1 delay 0 check yes - -atom_style mdpd - -region mdpd block -25 25 -10 10 -10 10 units box -create_box 1 mdpd - -lattice fcc 6 -region film block -20 20 -7.5 7.5 -2.0 2.0 units box -create_atoms 1 region film - -pair_style hybrid/overlay mdpd/rhosum mdpd 1.0 1.0 9872598 -pair_coeff 1 1 mdpd/rhosum 0.75 -pair_coeff 1 1 mdpd -40 25 18.0 1.0 0.75 -mass 1 1.0 - -compute mythermo all temp -thermo 100 -thermo_modify temp mythermo -thermo_modify flush yes - -velocity all create 1.0 38497 loop local dist gaussian - -fix mvv all mvv/dpd - -#dump mydump all atom 100 atom.lammpstrj - -#dump jpg all image 200 image.*.jpg type type zoom 5 adiam 0.5 & -# view 90 90 box no 0 size 600 200 -#dump_modify jpg pad 4 - -#dump avi all movie 200 movie.avi type type zoom 5 adiam 0.5 & -# view 90 90 box no 0 size 600 200 -#dump_modify avi pad 4 - -timestep 0.01 -run 4000 +######################################################################## +#### 3D droplet oscilation using many-body DPD simulation ### +#### ### +#### Created : Zhen Li (zhen_li@brown.edu) ### +#### Division of Applied Mathematics, Brown University. ### +#### ### +#### mDPD parameters follow the choice of the publication: ### +#### Z. Li et al. "Three dimensional flow structures in a moving ### +#### droplet on substrate: a dissipative particle dynamics study" ### +#### Physics of Fluids, 2013, 25: 072103. DOI: 10.1063/1.4812366 ### +######################################################################## +units lj +dimension 3 +boundary p p p +neighbor 0.3 bin +neigh_modify every 1 delay 0 check yes + +atom_style mdpd + +region mdpd block -25 25 -10 10 -10 10 units box +create_box 1 mdpd + +lattice fcc 6 +region film block -20 20 -7.5 7.5 -2.0 2.0 units box +create_atoms 1 region film + +pair_style hybrid/overlay mdpd/rhosum mdpd 1.0 1.0 9872598 +pair_coeff 1 1 mdpd/rhosum 0.75 +pair_coeff 1 1 mdpd -40 25 18.0 1.0 0.75 +mass 1 1.0 + +compute mythermo all temp +thermo 100 +thermo_modify temp mythermo +thermo_modify flush yes + +velocity all create 1.0 38497 loop local dist gaussian + +fix mvv all mvv/dpd + +#dump mydump all atom 100 atom.lammpstrj + +#dump jpg all image 200 image.*.jpg type type zoom 5 adiam 0.5 & +# view 90 90 box no 0 size 600 200 +#dump_modify jpg pad 4 + +#dump avi all movie 200 movie.avi type type zoom 5 adiam 0.5 & +# view 90 90 box no 0 size 600 200 +#dump_modify avi pad 4 + +timestep 0.01 +run 4000 diff --git a/examples/USER/meso/tdpd/in.tdpd b/examples/USER/meso/tdpd/in.tdpd index 748a4f5077..5107e7a454 100644 --- a/examples/USER/meso/tdpd/in.tdpd +++ b/examples/USER/meso/tdpd/in.tdpd @@ -1,54 +1,54 @@ -######################################################################## -### Pure diffusion with a reaction source term analog of a periodic ### -### Poiseuille flow problem using transport DPD (tDPD) simulation ### -### ### -### Created : Zhen Li (zhen_li@brown.edu) ### -### Division of Applied Mathematics, Brown University. ### -### ### -### tDPD system setup follows Fig.1 in the publication: ### -### Z. Li, A. Yazdani, A. Tartakovsky and G.E. Karniadakis. ### -### "Transport dissipative particle dynamics model for mesoscopic ### -### advection-diffusion-reaction problems. J. Chem. Phys., ### -### 2015, 143: 014101. DOI: 10.1063/1.4923254 ### -######################################################################## -units lj -dimension 3 -boundary p p p -neighbor 0.2 bin -neigh_modify every 1 delay 0 check yes - -atom_style tdpd 2 - -region tdpd block -10 10 -10 10 -5 5 units box -create_box 1 tdpd -create_atoms 1 random 16000 276438 NULL -mass 1 1.0 -set atom * cc 1 1.0 -set atom * cc 2 1.0 - -pair_style tdpd 1.0 1.58 9872598 -pair_coeff 1 1 18.75 4.5 0.41 1.58 1.58 1.0 1.0E-5 2.0 3.0 1.0E-5 2.0 - -compute mythermo all temp -thermo 50 -thermo_modify temp mythermo -thermo_modify flush yes - -velocity all create 1.0 432982 loop local dist gaussian - -fix mvv all mvv/tdpd 0.5 -fix upper1 all tdpd/source 1 cuboid 0.0 5.0 0.0 20.0 10.0 10.0 0.01 -fix lower1 all tdpd/source 1 cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 -0.01 -fix upper2 all tdpd/source 2 cuboid 0.0 5.0 0.0 20.0 10.0 10.0 -0.01 -fix lower2 all tdpd/source 2 cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 0.01 - -timestep 0.01 -run 500 -reset_timestep 0 - -compute cc1 all tdpd/cc/atom 1 -compute cc2 all tdpd/cc/atom 2 -compute bin all chunk/atom bin/1d y 0.0 1.0 -fix stat all ave/chunk 1 100 100 bin c_cc1 c_cc2 norm sample file cc.profile - -run 100 +######################################################################## +### Pure diffusion with a reaction source term analog of a periodic ### +### Poiseuille flow problem using transport DPD (tDPD) simulation ### +### ### +### Created : Zhen Li (zhen_li@brown.edu) ### +### Division of Applied Mathematics, Brown University. ### +### ### +### tDPD system setup follows Fig.1 in the publication: ### +### Z. Li, A. Yazdani, A. Tartakovsky and G.E. Karniadakis. ### +### "Transport dissipative particle dynamics model for mesoscopic ### +### advection-diffusion-reaction problems. J. Chem. Phys., ### +### 2015, 143: 014101. DOI: 10.1063/1.4923254 ### +######################################################################## +units lj +dimension 3 +boundary p p p +neighbor 0.2 bin +neigh_modify every 1 delay 0 check yes + +atom_style tdpd 2 + +region tdpd block -10 10 -10 10 -5 5 units box +create_box 1 tdpd +create_atoms 1 random 16000 276438 NULL +mass 1 1.0 +set atom * cc 1 1.0 +set atom * cc 2 1.0 + +pair_style tdpd 1.0 1.58 9872598 +pair_coeff 1 1 18.75 4.5 0.41 1.58 1.58 1.0 1.0E-5 2.0 3.0 1.0E-5 2.0 + +compute mythermo all temp +thermo 50 +thermo_modify temp mythermo +thermo_modify flush yes + +velocity all create 1.0 432982 loop local dist gaussian + +fix mvv all mvv/tdpd 0.5 +fix upper1 all tdpd/source 1 cuboid 0.0 5.0 0.0 20.0 10.0 10.0 0.01 +fix lower1 all tdpd/source 1 cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 -0.01 +fix upper2 all tdpd/source 2 cuboid 0.0 5.0 0.0 20.0 10.0 10.0 -0.01 +fix lower2 all tdpd/source 2 cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 0.01 + +timestep 0.01 +run 500 +reset_timestep 0 + +compute cc1 all tdpd/cc/atom 1 +compute cc2 all tdpd/cc/atom 2 +compute bin all chunk/atom bin/1d y 0.0 1.0 +fix stat all ave/chunk 1 100 100 bin c_cc1 c_cc2 norm sample file cc.profile + +run 100 diff --git a/examples/USER/mgpt/log.lammps b/examples/USER/mgpt/log.lammps deleted file mode 100644 index 9485c36e47..0000000000 --- a/examples/USER/mgpt/log.lammps +++ /dev/null @@ -1,78 +0,0 @@ -LAMMPS (23 Oct 2015) -# script for mgpt t=0 eos with relaxed vacancy in bcc structure: -# input for relaxed vacancy formation energy at constant pressure - -echo screen -Lattice spacing in x,y,z = 6.23812 6.23812 6.23812 -Created orthogonal box = (0 0 0) to (31.1906 31.1906 31.1906) - 1 by 1 by 1 MPI processor grid -Created 250 atoms -Deleted 1 atoms, new total = 249 -Reading potential file Ta6.8x.mgpt.potin with DATE: 2015-07-30 -Neighbor list info ... - 2 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 13.1712 - ghost atom cutoff = 13.1712 - binsize = 6.58562 -> bins = 5 5 5 -Memory usage per processor = 4.66978 Mbytes -Step Volume Temp PotEng TotEng Press - 0 30343.887 0 -73.994511 -73.994511 -1.0504398e+09 - 10 30343.887 0 -74.002332 -74.002332 -1.107516e+09 - 20 30343.887 0 -74.00485 -74.00485 -1.1316373e+09 - 30 30343.887 0 -74.005762 -74.005762 -1.143304e+09 - 40 30343.887 0 -74.006116 -74.006116 -1.149395e+09 - 50 30343.887 0 -74.006262 -74.006262 -1.1527914e+09 - 60 30343.887 0 -74.006323 -74.006323 -1.1547677e+09 - 70 30343.887 0 -74.00635 -74.00635 -1.1559529e+09 - 80 30343.887 0 -74.006361 -74.006361 -1.1566763e+09 - 90 30343.887 0 -74.006366 -74.006366 -1.1571256e+09 - 100 30343.887 0 -74.006369 -74.006369 -1.1574093e+09 - 110 30343.887 0 -74.00637 -74.00637 -1.1575908e+09 - 120 30343.887 0 -74.00637 -74.00637 -1.1577083e+09 - 130 30343.887 0 -74.00637 -74.00637 -1.1577849e+09 - 139 30343.887 0 -74.006371 -74.006371 -1.1578311e+09 -Loop time of 4.33109 on 1 procs for 139 steps with 249 atoms - -92.4% CPU use with 1 MPI tasks x no OpenMP threads - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -73.9945109564 -74.0063705487 -74.0063705557 - Force two-norm initial, final = 0.0366227 8.09081e-05 - Force max component initial, final = 0.00730948 8.05242e-06 - Final line search alpha, max atom move = 1 8.05242e-06 - Iterations, force evaluations = 139 139 - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 4.3064 | 4.3064 | 4.3064 | 0.0 | 99.43 -Neigh | 0.019113 | 0.019113 | 0.019113 | 0.0 | 0.44 -Comm | 0.0017624 | 0.0017624 | 0.0017624 | 0.0 | 0.04 -Output | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.02 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0.00297 | | | 0.07 - -Nlocal: 249 ave 249 max 249 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1479 ave 1479 max 1479 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 7936 ave 7936 max 7936 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 15872 ave 15872 max 15872 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 15872 -Ave neighs/atom = 63.743 -Neighbor list builds = 4 -Dangerous builds = 0 -number of atoms = 249 -atomic volume (a.u.) = 121.863 -total energy (ry/atom) = -0.594428679162064 -pressure (gpa) = -1.15783109519801 -249 121.863 -148.012741111354 -1.15783109519801 -121.863 -0.594428679162064 -1.15783109519801 -Total wall time: 0:00:04 diff --git a/examples/USER/misc/bond_react/nylon,6-6_melt/in.large_nylon_melt b/examples/USER/misc/bond_react/nylon,6-6_melt/in.large_nylon_melt new file mode 100644 index 0000000000..072a8e3c45 --- /dev/null +++ b/examples/USER/misc/bond_react/nylon,6-6_melt/in.large_nylon_melt @@ -0,0 +1,52 @@ +# 35,000 atom nylon melt example + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +read_data large_nylon_melt.data.gz + +velocity all create 800.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_unreacted.data_template +molecule mol2 rxn1_stp1_reacted.data_template +molecule mol3 rxn1_stp2_unreacted.data_template +molecule mol4 rxn1_stp2_reacted.data_template + +thermo 50 + +# dump 1 all xyz 100 test_vis.xyz + +fix myrxns all bond/react stabilization yes statted_grp .03 & + react rxn1 all 1 2.9 mol1 mol2 rxn1_stp1_map & + react rxn2 all 1 5 mol3 mol4 rxn1_stp2_map + +# stable at 800K +fix 1 statted_grp nvt temp 800 800 100 + +# in order to customize behavior of reacting atoms, +# you can use the internally created 'bond_react_MASTER_group', like so: +# fix 2 bond_react_MASTER_group temp/rescale 1 800 800 10 1 + +thermo_style custom step temp press density f_myrxns[1] f_myrxns[2] # cumulative reaction counts + +# restart 100 restart1 restart2 + +run 200 + +# write_restart restart_longrun +# write_data restart_longrun.data diff --git a/examples/USER/misc/bond_react/nylon,6-6_melt/large_nylon_melt.data.gz b/examples/USER/misc/bond_react/nylon,6-6_melt/large_nylon_melt.data.gz new file mode 100644 index 0000000000..c620b879a8 Binary files /dev/null and b/examples/USER/misc/bond_react/nylon,6-6_melt/large_nylon_melt.data.gz differ diff --git a/examples/USER/misc/bond_react/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.1 b/examples/USER/misc/bond_react/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.1 new file mode 100644 index 0000000000..f3b3840a92 --- /dev/null +++ b/examples/USER/misc/bond_react/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.1 @@ -0,0 +1,170 @@ +LAMMPS (20 Apr 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# 35,000 atom nylon melt example + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +read_data large_nylon_melt.data.gz + orthogonal box = (-2.68344 -2.06791 -2.21988) to (73.4552 73.2448 73.4065) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 35200 atoms + reading velocities ... + 35200 velocities + scanning bonds ... + 9 = max bonds/atom + scanning angles ... + 21 = max angles/atom + scanning dihedrals ... + 31 = max dihedrals/atom + scanning impropers ... + 29 = max impropers/atom + reading bonds ... + 33600 bonds + reading angles ... + 59200 angles + reading dihedrals ... + 80000 dihedrals + reading impropers ... + 35200 impropers + 4 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 12 = max # of 1-4 neighbors + 41 = max # of special neighbors + +velocity all create 800.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_unreacted.data_template +Read molecule mol1: + 18 atoms with max type 8 + 16 bonds with max type 12 + 25 angles with max type 24 + 23 dihedrals with max type 33 + 14 impropers with max type 9 +molecule mol2 rxn1_stp1_reacted.data_template +Read molecule mol2: + 18 atoms with max type 9 + 17 bonds with max type 11 + 31 angles with max type 23 + 39 dihedrals with max type 30 + 20 impropers with max type 1 +molecule mol3 rxn1_stp2_unreacted.data_template +Read molecule mol3: + 15 atoms with max type 9 + 14 bonds with max type 11 + 25 angles with max type 23 + 30 dihedrals with max type 30 + 16 impropers with max type 1 +molecule mol4 rxn1_stp2_reacted.data_template +Read molecule mol4: + 15 atoms with max type 11 + 13 bonds with max type 13 + 19 angles with max type 25 + 16 dihedrals with max type 29 + 10 impropers with max type 11 + +thermo 50 + +# dump 1 all xyz 100 test_vis.xyz + +fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 5 mol3 mol4 rxn1_stp2_map +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp defined +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp defined + +# stable at 800K +fix 1 statted_grp nvt temp 800 800 100 + +# in order to customize behavior of reacting atoms, +# you can use the internally created 'bond_react_MASTER_group', like so: +# fix 2 bond_react_MASTER_group temp/rescale 1 800 800 10 1 + +thermo_style custom step temp press density f_myrxns[1] f_myrxns[2] # cumulative reaction counts + +# restart 100 restart1 restart2 + +run 200 +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.20765 + grid = 18 18 18 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0333156 + estimated relative force accuracy = 0.000100329 + using double precision FFTs + 3d grid and FFT values/proc = 12167 5832 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 15 15 15 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 209.1 | 209.1 | 209.1 Mbytes +Step Temp Press Density f_myrxns[1] f_myrxns[2] + 0 800 3666.3948 0.80366765 0 0 + 50 673.95238 -9670.9169 0.80366765 31 0 + 100 693.69241 -4696.4359 0.80366765 57 22 + 150 715.44689 -14740.892 0.80366765 77 50 + 200 721.16898 -1411.95 0.80366765 84 66 +Loop time of 107.389 on 1 procs for 200 steps with 35200 atoms + +Performance: 0.161 ns/day, 149.151 hours/ns, 1.862 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 27.191 | 27.191 | 27.191 | 0.0 | 25.32 +Bond | 11.46 | 11.46 | 11.46 | 0.0 | 10.67 +Kspace | 4.2507 | 4.2507 | 4.2507 | 0.0 | 3.96 +Neigh | 55.544 | 55.544 | 55.544 | 0.0 | 51.72 +Comm | 0.41715 | 0.41715 | 0.41715 | 0.0 | 0.39 +Output | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 0.00 +Modify | 8.4756 | 8.4756 | 8.4756 | 0.0 | 7.89 +Other | | 0.04897 | | | 0.05 + +Nlocal: 35200 ave 35200 max 35200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 38406 ave 38406 max 38406 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 6.92787e+06 ave 6.92787e+06 max 6.92787e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 6927872 +Ave neighs/atom = 196.815 +Ave special neighs/atom = 9.83489 +Neighbor list builds = 200 +Dangerous builds = 0 + +# write_restart restart_longrun +# write_data restart_longrun.data +Total wall time: 0:01:48 diff --git a/examples/USER/misc/bond_react/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.4 b/examples/USER/misc/bond_react/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.4 new file mode 100644 index 0000000000..992a97e77e --- /dev/null +++ b/examples/USER/misc/bond_react/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.4 @@ -0,0 +1,170 @@ +LAMMPS (20 Apr 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# 35,000 atom nylon melt example + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +read_data large_nylon_melt.data.gz + orthogonal box = (-2.68344 -2.06791 -2.21988) to (73.4552 73.2448 73.4065) + 2 by 1 by 2 MPI processor grid + reading atoms ... + 35200 atoms + reading velocities ... + 35200 velocities + scanning bonds ... + 9 = max bonds/atom + scanning angles ... + 21 = max angles/atom + scanning dihedrals ... + 31 = max dihedrals/atom + scanning impropers ... + 29 = max impropers/atom + reading bonds ... + 33600 bonds + reading angles ... + 59200 angles + reading dihedrals ... + 80000 dihedrals + reading impropers ... + 35200 impropers + 4 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 12 = max # of 1-4 neighbors + 41 = max # of special neighbors + +velocity all create 800.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_unreacted.data_template +Read molecule mol1: + 18 atoms with max type 8 + 16 bonds with max type 12 + 25 angles with max type 24 + 23 dihedrals with max type 33 + 14 impropers with max type 9 +molecule mol2 rxn1_stp1_reacted.data_template +Read molecule mol2: + 18 atoms with max type 9 + 17 bonds with max type 11 + 31 angles with max type 23 + 39 dihedrals with max type 30 + 20 impropers with max type 1 +molecule mol3 rxn1_stp2_unreacted.data_template +Read molecule mol3: + 15 atoms with max type 9 + 14 bonds with max type 11 + 25 angles with max type 23 + 30 dihedrals with max type 30 + 16 impropers with max type 1 +molecule mol4 rxn1_stp2_reacted.data_template +Read molecule mol4: + 15 atoms with max type 11 + 13 bonds with max type 13 + 19 angles with max type 25 + 16 dihedrals with max type 29 + 10 impropers with max type 11 + +thermo 50 + +# dump 1 all xyz 100 test_vis.xyz + +fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 5 mol3 mol4 rxn1_stp2_map +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp defined +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp defined + +# stable at 800K +fix 1 statted_grp nvt temp 800 800 100 + +# in order to customize behavior of reacting atoms, +# you can use the internally created 'bond_react_MASTER_group', like so: +# fix 2 bond_react_MASTER_group temp/rescale 1 800 800 10 1 + +thermo_style custom step temp press density f_myrxns[1] f_myrxns[2] # cumulative reaction counts + +# restart 100 restart1 restart2 + +run 200 +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.20765 + grid = 18 18 18 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0333156 + estimated relative force accuracy = 0.000100329 + using double precision FFTs + 3d grid and FFT values/proc = 4508 1620 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 15 15 15 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 81.11 | 81.13 | 81.15 Mbytes +Step Temp Press Density f_myrxns[1] f_myrxns[2] + 0 800 3666.3948 0.80366765 0 0 + 50 673.95238 -9670.9169 0.80366765 31 0 + 100 693.69241 -4696.4359 0.80366765 57 22 + 150 715.43654 -14742.205 0.80366765 77 50 + 200 721.1906 -1411.4303 0.80366765 84 66 +Loop time of 56.2311 on 4 procs for 200 steps with 35200 atoms + +Performance: 0.307 ns/day, 78.099 hours/ns, 3.557 timesteps/s +99.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 13.86 | 14.034 | 14.406 | 5.8 | 24.96 +Bond | 5.5592 | 5.5952 | 5.6492 | 1.4 | 9.95 +Kspace | 2.3969 | 2.7523 | 2.9203 | 12.5 | 4.89 +Neigh | 27.265 | 27.268 | 27.271 | 0.0 | 48.49 +Comm | 0.75523 | 0.77355 | 0.79381 | 1.7 | 1.38 +Output | 0.00051904 | 0.0007363 | 0.0013669 | 0.0 | 0.00 +Modify | 5.7629 | 5.7634 | 5.7641 | 0.0 | 10.25 +Other | | 0.04441 | | | 0.08 + +Nlocal: 8800 ave 8912 max 8666 min +Histogram: 1 0 0 1 0 0 0 0 1 1 +Nghost: 18358.8 ave 18432 max 18189 min +Histogram: 1 0 0 0 0 0 0 0 1 2 +Neighs: 1.73197e+06 ave 1.77209e+06 max 1.68475e+06 min +Histogram: 1 0 1 0 0 0 0 0 0 2 + +Total # of neighbors = 6927873 +Ave neighs/atom = 196.815 +Ave special neighs/atom = 9.83489 +Neighbor list builds = 200 +Dangerous builds = 0 + +# write_restart restart_longrun +# write_data restart_longrun.data +Total wall time: 0:00:57 diff --git a/examples/USER/misc/bond_react/nylon,6-6_melt/rxn1_stp1_map b/examples/USER/misc/bond_react/nylon,6-6_melt/rxn1_stp1_map new file mode 100644 index 0000000000..44f7ad8137 --- /dev/null +++ b/examples/USER/misc/bond_react/nylon,6-6_melt/rxn1_stp1_map @@ -0,0 +1,35 @@ +this is a nominal superimpose file + +2 edgeIDs +18 equivalences + +BondingIDs + +10 +1 + +EdgeIDs + +16 +8 + +Equivalences + +1 1 +2 2 +3 3 +4 4 +5 5 +6 6 +7 7 +8 8 +9 9 +10 10 +11 11 +12 12 +13 13 +14 14 +15 15 +16 16 +17 17 +18 18 diff --git a/examples/USER/misc/bond_react/nylon,6-6_melt/rxn1_stp1_reacted.data_template b/examples/USER/misc/bond_react/nylon,6-6_melt/rxn1_stp1_reacted.data_template new file mode 100644 index 0000000000..61c0408ce3 --- /dev/null +++ b/examples/USER/misc/bond_react/nylon,6-6_melt/rxn1_stp1_reacted.data_template @@ -0,0 +1,189 @@ +this is a molecule template for: initial nylon crosslink, post-reacting + +18 atoms +17 bonds +31 angles +39 dihedrals +20 impropers + +Types + +1 9 +2 1 +3 1 +4 4 +5 4 +6 3 +7 3 +8 1 +9 1 +10 5 +11 8 +12 6 +13 3 +14 3 +15 7 +16 1 +17 3 +18 3 + +Charges + +1 -0.300000 +2 0.000000 +3 0.000000 +4 0.000000 +5 0.000000 +6 0.000000 +7 0.000000 +8 0.000000 +9 0.000000 +10 0.300000 +11 0.000000 +12 0.000000 +13 0.000000 +14 0.000000 +15 0.000000 +16 0.000000 +17 0.000000 +18 0.000000 + +Coords + +1 -5.522237 -0.752722 1.631158 +2 -5.170398 -0.545733 0.178130 +3 -6.469695 -0.553072 -0.648889 +4 -6.052076 -1.721152 1.744648 +5 -6.183059 0.071387 1.971497 +6 -4.489340 -1.389197 -0.173156 +7 -4.637591 0.453703 0.051252 +8 -5.618658 0.138919 4.386107 +9 -4.669492 -0.989819 3.943591 +10 -4.270194 -0.766405 2.474102 +11 -3.348470 -1.875393 2.024289 +12 -3.569794 0.564183 2.345995 +13 -5.201079 -1.993301 4.044219 +14 -3.736682 -0.984819 4.598305 +15 -4.255402 1.370923 2.679069 +16 -6.136394 -0.339866 -2.136775 +17 -6.996331 -1.555519 -0.517408 +18 -7.153308 0.284949 -0.289930 + +Bonds + +1 9 1 2 +2 10 1 4 +3 10 1 5 +4 11 1 10 +5 1 2 3 +6 2 2 6 +7 2 2 7 +8 1 3 16 +9 2 3 17 +10 2 3 18 +11 1 8 9 +12 6 9 10 +13 2 9 13 +14 2 9 14 +15 7 10 11 +16 5 10 12 +17 8 12 15 + +Angles + +1 14 2 1 4 +2 14 2 1 5 +3 15 2 1 10 +4 16 4 1 5 +5 17 4 1 10 +6 17 5 1 10 +7 18 1 2 3 +8 19 1 2 6 +9 19 1 2 7 +10 1 3 2 6 +11 1 3 2 7 +12 3 6 2 7 +13 2 2 3 16 +14 1 2 3 17 +15 1 2 3 18 +16 1 16 3 17 +17 1 16 3 18 +18 3 17 3 18 +19 12 8 9 10 +20 1 8 9 13 +21 1 8 9 14 +22 13 13 9 10 +23 13 14 9 10 +24 3 13 9 14 +25 10 9 10 11 +26 8 9 10 12 +27 20 1 10 9 +28 21 11 10 12 +29 22 1 10 11 +30 23 1 10 12 +31 11 10 12 15 + +Dihedrals + +1 16 4 1 2 3 +2 17 4 1 2 6 +3 17 4 1 2 7 +4 16 5 1 2 3 +5 17 5 1 2 6 +6 17 5 1 2 7 +7 18 10 1 2 3 +8 19 10 1 2 6 +9 19 10 1 2 7 +10 20 2 1 10 9 +11 21 2 1 10 11 +12 22 2 1 10 12 +13 23 4 1 10 9 +14 24 4 1 10 11 +15 25 4 1 10 12 +16 23 5 1 10 9 +17 24 5 1 10 11 +18 25 5 1 10 12 +19 26 1 2 3 16 +20 27 1 2 3 17 +21 27 1 2 3 18 +22 4 16 3 2 6 +23 2 6 2 3 17 +24 2 6 2 3 18 +25 4 16 3 2 7 +26 2 7 2 3 17 +27 2 7 2 3 18 +28 14 8 9 10 11 +29 12 8 9 10 12 +30 28 8 9 10 1 +31 15 13 9 10 11 +32 13 13 9 10 12 +33 29 13 9 10 1 +34 15 14 9 10 11 +35 13 14 9 10 12 +36 29 14 9 10 1 +37 10 9 10 12 15 +38 11 11 10 12 15 +39 30 1 10 12 15 + +Impropers + +1 1 2 1 4 5 +2 1 2 1 4 10 +3 1 2 1 5 10 +4 1 4 1 5 10 +5 1 1 2 3 6 +6 1 1 2 3 7 +7 1 1 2 6 7 +8 1 3 2 6 7 +9 1 2 3 16 17 +10 1 2 3 16 18 +11 1 2 3 17 18 +12 1 16 3 17 18 +13 1 8 9 13 10 +14 1 8 9 14 10 +15 1 8 9 13 14 +16 1 13 9 14 10 +17 1 9 10 11 12 +18 1 1 10 9 11 +19 1 1 10 9 12 +20 1 1 10 11 12 diff --git a/examples/USER/misc/bond_react/nylon,6-6_melt/rxn1_stp1_unreacted.data_template b/examples/USER/misc/bond_react/nylon,6-6_melt/rxn1_stp1_unreacted.data_template new file mode 100644 index 0000000000..944d6918c5 --- /dev/null +++ b/examples/USER/misc/bond_react/nylon,6-6_melt/rxn1_stp1_unreacted.data_template @@ -0,0 +1,160 @@ +this is a molecule template for: initial nylon crosslink, pre-reacting + +18 atoms +16 bonds +25 angles +23 dihedrals +14 impropers + +Types + +1 2 +2 1 +3 1 +4 4 +5 4 +6 3 +7 3 +8 1 +9 1 +10 5 +11 8 +12 6 +13 3 +14 3 +15 7 +16 1 +17 3 +18 3 + +Charges + +1 -0.300000 +2 0.000000 +3 0.000000 +4 0.000000 +5 0.000000 +6 0.000000 +7 0.000000 +8 0.000000 +9 0.000000 +10 0.300000 +11 0.000000 +12 0.000000 +13 0.000000 +14 0.000000 +15 0.000000 +16 0.000000 +17 0.000000 +18 0.000000 + +Coords + +1 -4.922858 -0.946982 1.146055 +2 -5.047195 -0.935267 -0.358173 +3 -6.526281 -0.755366 -0.743523 +4 -5.282604 0.020447 1.552710 +5 -3.860697 -1.095850 1.428305 +6 -4.662382 -1.920900 -0.781524 +7 -4.433977 -0.072765 -0.784071 +8 -5.506279 0.202610 4.825816 +9 -4.449177 -0.844592 4.423366 +10 -4.103916 -0.749629 2.925195 +11 -3.376249 -1.886171 2.245643 +12 -4.493235 0.477214 2.137199 +13 -4.849053 -1.888877 4.663994 +14 -3.491823 -0.662913 5.018510 +15 -5.020777 1.189745 2.805427 +16 -3.964987 2.900602 -1.551341 +17 -4.460694 2.836102 0.668882 +18 -4.828494 3.219656 -0.122111 + +Bonds + +1 12 1 2 +2 4 1 4 +3 4 1 5 +4 1 2 3 +5 2 2 6 +6 2 2 7 +7 1 3 16 +8 2 3 17 +9 2 3 18 +10 1 8 9 +11 6 9 10 +12 2 9 13 +13 2 9 14 +14 7 10 11 +15 5 10 12 +16 8 12 15 + +Angles + +1 6 2 1 4 +2 6 2 1 5 +3 7 4 1 5 +4 24 1 2 3 +5 5 1 2 6 +6 5 1 2 7 +7 1 3 2 6 +8 1 3 2 7 +9 3 6 2 7 +10 2 2 3 16 +11 1 2 3 17 +12 1 2 3 18 +13 1 16 3 17 +14 1 16 3 18 +15 3 17 3 18 +16 12 8 9 10 +17 1 8 9 13 +18 1 8 9 14 +19 13 13 9 10 +20 13 14 9 10 +21 3 13 9 14 +22 10 9 10 11 +23 8 9 10 12 +24 21 11 10 12 +25 11 10 12 15 + +Dihedrals + +1 31 4 1 2 3 +2 32 4 1 2 6 +3 32 4 1 2 7 +4 31 5 1 2 3 +5 32 5 1 2 6 +6 32 5 1 2 7 +7 33 1 2 3 16 +8 1 1 2 3 17 +9 1 1 2 3 18 +10 4 16 3 2 6 +11 2 6 2 3 17 +12 2 6 2 3 18 +13 4 16 3 2 7 +14 2 7 2 3 17 +15 2 7 2 3 18 +16 14 8 9 10 11 +17 12 8 9 10 12 +18 15 13 9 10 11 +19 13 13 9 10 12 +20 15 14 9 10 11 +21 13 14 9 10 12 +22 10 9 10 12 15 +23 11 11 10 12 15 + +Impropers + +1 1 2 1 4 5 +2 9 9 10 11 12 +3 1 1 2 3 6 +4 1 1 2 3 7 +5 1 1 2 6 7 +6 1 3 2 6 7 +7 1 2 3 16 17 +8 1 2 3 16 18 +9 1 2 3 17 18 +10 1 16 3 17 18 +11 1 8 9 13 10 +12 1 8 9 14 10 +13 1 8 9 13 14 +14 1 13 9 14 10 diff --git a/examples/USER/misc/bond_react/nylon,6-6_melt/rxn1_stp2_map b/examples/USER/misc/bond_react/nylon,6-6_melt/rxn1_stp2_map new file mode 100644 index 0000000000..35fe47fdb3 --- /dev/null +++ b/examples/USER/misc/bond_react/nylon,6-6_melt/rxn1_stp2_map @@ -0,0 +1,32 @@ +this is a nominal superimpose file + +2 edgeIDs +15 equivalences + +BondingIDs + +4 +12 + +EdgeIDs + +8 +3 + +Equivalences + +1 1 +2 2 +3 3 +4 4 +5 5 +6 6 +7 7 +8 8 +9 9 +10 10 +11 11 +12 12 +13 13 +14 14 +15 15 diff --git a/examples/USER/misc/bond_react/nylon,6-6_melt/rxn1_stp2_reacted.data_template b/examples/USER/misc/bond_react/nylon,6-6_melt/rxn1_stp2_reacted.data_template new file mode 100644 index 0000000000..ffd3ef733c --- /dev/null +++ b/examples/USER/misc/bond_react/nylon,6-6_melt/rxn1_stp2_reacted.data_template @@ -0,0 +1,131 @@ +this is a molecule template for: water condensation, post-reacting + +15 atoms +13 bonds +19 angles +16 dihedrals +10 impropers + +Types + +1 9 +2 1 +3 1 +4 10 +5 4 +6 3 +7 3 +8 1 +9 1 +10 5 +11 8 +12 11 +13 3 +14 3 +15 10 + +Charges + +1 -0.300000 +2 0.000000 +3 0.000000 +4 0.410000 +5 0.000000 +6 0.000000 +7 0.000000 +8 0.000000 +9 0.000000 +10 0.300000 +11 0.000000 +12 -0.820000 +13 0.000000 +14 0.000000 +15 0.410000 + +Coords + +1 -4.856280 -1.050468 1.432625 +2 -5.047195 -0.935267 -0.358173 +3 -6.526281 -0.755366 -0.743523 +4 -5.282604 0.020447 1.552710 +5 -3.860697 -1.095850 1.428305 +6 -4.662382 -1.920900 -0.781524 +7 -4.433977 -0.072765 -0.784071 +8 -5.506279 0.202610 4.825816 +9 -4.449177 -0.844592 4.423366 +10 -4.103916 -0.749629 2.925195 +11 -3.376249 -1.886171 2.245643 +12 -4.493235 0.477214 2.137199 +13 -4.849053 -1.888877 4.663994 +14 -3.491823 -0.662913 5.018510 +15 -5.020777 1.189745 2.805427 + +Bonds + +1 9 1 2 +2 10 1 5 +3 11 1 10 +4 1 2 3 +5 2 2 6 +6 2 2 7 +7 13 4 12 +8 1 8 9 +9 6 9 10 +10 2 9 13 +11 2 9 14 +12 7 10 11 +13 13 15 12 + +Angles + +1 14 2 1 5 +2 15 2 1 10 +3 17 5 1 10 +4 18 1 2 3 +5 19 1 2 6 +6 19 1 2 7 +7 1 3 2 6 +8 1 3 2 7 +9 3 6 2 7 +10 12 8 9 10 +11 1 8 9 13 +12 1 8 9 14 +13 13 13 9 10 +14 13 14 9 10 +15 3 13 9 14 +16 10 9 10 11 +17 20 1 10 9 +18 22 1 10 11 +19 25 15 12 4 + +Dihedrals + +1 16 5 1 2 3 +2 17 5 1 2 6 +3 17 5 1 2 7 +4 18 10 1 2 3 +5 19 10 1 2 6 +6 19 10 1 2 7 +7 20 2 1 10 9 +8 21 2 1 10 11 +9 23 5 1 10 9 +10 24 5 1 10 11 +11 14 8 9 10 11 +12 28 8 9 10 1 +13 15 13 9 10 11 +14 29 13 9 10 1 +15 15 14 9 10 11 +16 29 14 9 10 1 + +Impropers + +1 10 2 1 5 10 +2 11 1 10 9 11 +3 1 1 2 3 6 +4 1 1 2 3 7 +5 1 1 2 6 7 +6 1 3 2 6 7 +7 1 8 9 13 10 +8 1 8 9 14 10 +9 1 8 9 13 14 +10 1 13 9 14 10 diff --git a/examples/USER/misc/bond_react/nylon,6-6_melt/rxn1_stp2_unreacted.data_template b/examples/USER/misc/bond_react/nylon,6-6_melt/rxn1_stp2_unreacted.data_template new file mode 100644 index 0000000000..7abe15ada8 --- /dev/null +++ b/examples/USER/misc/bond_react/nylon,6-6_melt/rxn1_stp2_unreacted.data_template @@ -0,0 +1,158 @@ +this is a molecule template for: water condensation, pre-reacting + +15 atoms +14 bonds +25 angles +30 dihedrals +16 impropers + +Types + +1 9 +2 1 +3 1 +4 4 +5 4 +6 3 +7 3 +8 1 +9 1 +10 5 +11 8 +12 6 +13 3 +14 3 +15 7 + +Charges + +1 -0.300000 +2 0.000000 +3 0.000000 +4 0.000000 +5 0.000000 +6 0.000000 +7 0.000000 +8 0.000000 +9 0.000000 +10 0.300000 +11 0.000000 +12 0.000000 +13 0.000000 +14 0.000000 +15 0.000000 + +Coords + +1 -4.922858 -0.946982 1.146055 +2 -5.047195 -0.935267 -0.358173 +3 -6.526281 -0.755366 -0.743523 +4 -5.282604 0.020447 1.552710 +5 -3.860697 -1.095850 1.428305 +6 -4.662382 -1.920900 -0.781524 +7 -4.433977 -0.072765 -0.784071 +8 -5.506279 0.202610 4.825816 +9 -4.449177 -0.844592 4.423366 +10 -4.103916 -0.749629 2.925195 +11 -3.376249 -1.886171 2.245643 +12 -4.493235 0.477214 2.137199 +13 -4.849053 -1.888877 4.663994 +14 -3.491823 -0.662913 5.018510 +15 -5.020777 1.189745 2.805427 + +Bonds + +1 9 1 2 +2 10 1 4 +3 10 1 5 +4 11 1 10 +5 1 2 3 +6 2 2 6 +7 2 2 7 +8 1 8 9 +9 6 9 10 +10 2 9 13 +11 2 9 14 +12 7 10 11 +13 5 10 12 +14 8 12 15 + +Angles + +1 14 2 1 4 +2 14 2 1 5 +3 15 2 1 10 +4 16 4 1 5 +5 17 4 1 10 +6 17 5 1 10 +7 18 1 2 3 +8 19 1 2 6 +9 19 1 2 7 +10 1 3 2 6 +11 1 3 2 7 +12 3 6 2 7 +13 12 8 9 10 +14 1 8 9 13 +15 1 8 9 14 +16 13 13 9 10 +17 13 14 9 10 +18 3 13 9 14 +19 10 9 10 11 +20 8 9 10 12 +21 20 1 10 9 +22 21 11 10 12 +23 22 1 10 11 +24 23 1 10 12 +25 11 10 12 15 + +Dihedrals + +1 16 4 1 2 3 +2 17 4 1 2 6 +3 17 4 1 2 7 +4 16 5 1 2 3 +5 17 5 1 2 6 +6 17 5 1 2 7 +7 18 10 1 2 3 +8 19 10 1 2 6 +9 19 10 1 2 7 +10 20 2 1 10 9 +11 21 2 1 10 11 +12 22 2 1 10 12 +13 23 4 1 10 9 +14 24 4 1 10 11 +15 25 4 1 10 12 +16 23 5 1 10 9 +17 24 5 1 10 11 +18 25 5 1 10 12 +19 14 8 9 10 11 +20 12 8 9 10 12 +21 28 8 9 10 1 +22 15 13 9 10 11 +23 13 13 9 10 12 +24 29 13 9 10 1 +25 15 14 9 10 11 +26 13 14 9 10 12 +27 29 14 9 10 1 +28 10 9 10 12 15 +29 11 11 10 12 15 +30 30 1 10 12 15 + +Impropers + +1 1 2 1 4 5 +2 1 2 1 4 10 +3 1 2 1 5 10 +4 1 4 1 5 10 +5 1 1 2 3 6 +6 1 1 2 3 7 +7 1 1 2 6 7 +8 1 3 2 6 7 +9 1 8 9 13 10 +10 1 8 9 14 10 +11 1 8 9 13 14 +12 1 13 9 14 10 +13 1 9 10 11 12 +14 1 1 10 9 11 +15 1 1 10 9 12 +16 1 1 10 11 12 diff --git a/examples/USER/misc/bond_react/tiny_nylon/in.tiny_nylon b/examples/USER/misc/bond_react/tiny_nylon/in.tiny_nylon new file mode 100644 index 0000000000..3e21f69331 --- /dev/null +++ b/examples/USER/misc/bond_react/tiny_nylon/in.tiny_nylon @@ -0,0 +1,50 @@ +# two monomer nylon example +# reaction produces a condensed water molecule + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +read_data tiny_nylon.data + +velocity all create 300.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_unreacted.data_template +molecule mol2 rxn1_stp1_reacted.data_template +molecule mol3 rxn1_stp2_unreacted.data_template +molecule mol4 rxn1_stp2_reacted.data_template + +thermo 50 + +# dump 1 all xyz 1 test_vis.xyz + +fix myrxns all bond/react stabilization yes statted_grp .03 & + react rxn1 all 1 2.9 mol1 mol2 rxn1_stp1_map & + react rxn2 all 1 5 mol3 mol4 rxn1_stp2_map + +fix 1 statted_grp nvt temp 300 300 100 + +fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 + +thermo_style custom step temp press density f_myrxns[1] f_myrxns[2] + +# restart 100 restart1 restart2 + +run 10000 + +# write_restart restart_longrun +# write_data restart_longrun.data diff --git a/examples/USER/misc/bond_react/tiny_nylon/log.20Apr18.tiny_nylon.g++.1 b/examples/USER/misc/bond_react/tiny_nylon/log.20Apr18.tiny_nylon.g++.1 new file mode 100644 index 0000000000..a65a5306f3 --- /dev/null +++ b/examples/USER/misc/bond_react/tiny_nylon/log.20Apr18.tiny_nylon.g++.1 @@ -0,0 +1,365 @@ +LAMMPS (20 Apr 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# two monomer nylon example +# reaction produces a condensed water molecule + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +read_data tiny_nylon.data + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 44 atoms + reading velocities ... + 44 velocities + scanning bonds ... + 9 = max bonds/atom + scanning angles ... + 21 = max angles/atom + scanning dihedrals ... + 29 = max dihedrals/atom + scanning impropers ... + 29 = max impropers/atom + reading bonds ... + 42 bonds + reading angles ... + 74 angles + reading dihedrals ... + 100 dihedrals + reading impropers ... + 44 impropers + 4 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 12 = max # of 1-4 neighbors + 41 = max # of special neighbors + +velocity all create 300.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_unreacted.data_template +Read molecule mol1: + 18 atoms with max type 8 + 16 bonds with max type 14 + 25 angles with max type 28 + 23 dihedrals with max type 36 + 14 impropers with max type 11 +molecule mol2 rxn1_stp1_reacted.data_template +Read molecule mol2: + 18 atoms with max type 9 + 17 bonds with max type 13 + 31 angles with max type 27 + 39 dihedrals with max type 33 + 20 impropers with max type 1 +molecule mol3 rxn1_stp2_unreacted.data_template +Read molecule mol3: + 15 atoms with max type 9 + 14 bonds with max type 13 + 25 angles with max type 27 + 30 dihedrals with max type 33 + 16 impropers with max type 1 +molecule mol4 rxn1_stp2_reacted.data_template +Read molecule mol4: + 15 atoms with max type 11 + 13 bonds with max type 15 + 19 angles with max type 29 + 16 dihedrals with max type 32 + 10 impropers with max type 13 + +thermo 50 + +# dump 1 all xyz 1 test_vis.xyz + +fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 5 mol3 mol4 rxn1_stp2_map +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp defined +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp defined + +fix 1 statted_grp nvt temp 300 300 100 + +fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 + +thermo_style custom step temp press density f_myrxns[1] f_myrxns[2] + +# restart 100 restart1 restart2 + +run 10000 +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.0534597 + grid = 2 2 2 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0402256 + estimated relative force accuracy = 0.000121138 + using double precision FFTs + 3d grid and FFT values/proc = 343 8 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 10 10 10 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +WARNING: Inconsistent image flags (../domain.cpp:786) +Per MPI rank memory allocation (min/avg/max) = 33.34 | 33.34 | 33.34 Mbytes +Step Temp Press Density f_myrxns[1] f_myrxns[2] + 0 300 346.78165 0.0034851739 0 0 + 50 296.70408 -51.30066 0.0034851739 1 0 + 100 275.26011 39.120329 0.0034851739 1 1 + 150 438.68516 35.257539 0.0034851739 1 1 + 200 394.48971 15.444537 0.0034851739 1 1 + 250 356.00369 50.185792 0.0034851739 1 1 + 300 301.25816 -26.891497 0.0034851739 1 1 + 350 279.17264 12.694513 0.0034851739 1 1 + 400 248.71641 10.684558 0.0034851739 1 1 + 450 240.30602 12.963034 0.0034851739 1 1 + 500 252.71279 0.91620356 0.0034851739 1 1 + 550 300.56824 18.541436 0.0034851739 1 1 + 600 306.46441 -1.9736081 0.0034851739 1 1 + 650 336.4537 21.474831 0.0034851739 1 1 + 700 323.46217 8.486376 0.0034851739 1 1 + 750 271.87146 5.9615231 0.0034851739 1 1 + 800 268.43041 36.676068 0.0034851739 1 1 + 850 269.02683 7.6295416 0.0034851739 1 1 + 900 282.03605 -1.4688833 0.0034851739 1 1 + 950 243.69136 -22.771489 0.0034851739 1 1 + 1000 285.01348 17.925748 0.0034851739 1 1 + 1050 383.47985 0.70536985 0.0034851739 1 1 + 1100 368.97167 -4.3046933 0.0034851739 1 1 + 1150 373.64459 6.3491837 0.0034851739 1 1 + 1200 332.90575 -36.501095 0.0034851739 1 1 + 1250 314.04078 -13.382767 0.0034851739 1 1 + 1300 305.84166 4.7713641 0.0034851739 1 1 + 1350 286.22145 37.621803 0.0034851739 1 1 + 1400 265.52855 23.621002 0.0034851739 1 1 + 1450 281.807 -31.266828 0.0034851739 1 1 + 1500 275.33855 33.495565 0.0034851739 1 1 + 1550 273.04973 -22.913871 0.0034851739 1 1 + 1600 308.18478 -17.98151 0.0034851739 1 1 + 1650 333.27664 28.987529 0.0034851739 1 1 + 1700 296.16091 -1.1440455 0.0034851739 1 1 + 1750 365.75611 34.574845 0.0034851739 1 1 + 1800 292.83503 -33.199654 0.0034851739 1 1 + 1850 261.50282 42.608703 0.0034851739 1 1 + 1900 315.14188 -31.058803 0.0034851739 1 1 + 1950 335.12895 12.40597 0.0034851739 1 1 + 2000 278.08586 -5.3178633 0.0034851739 1 1 + 2050 283.23847 -3.3974302 0.0034851739 1 1 + 2100 281.38904 0.70263324 0.0034851739 1 1 + 2150 302.23197 23.372316 0.0034851739 1 1 + 2200 337.49259 -4.8716803 0.0034851739 1 1 + 2250 409.64134 -12.043721 0.0034851739 1 1 + 2300 309.21764 -21.824645 0.0034851739 1 1 + 2350 290.97879 18.690281 0.0034851739 1 1 + 2400 341.816 -16.967741 0.0034851739 1 1 + 2450 310.28034 27.375518 0.0034851739 1 1 + 2500 248.89429 17.061192 0.0034851739 1 1 + 2550 273.10927 0.10481657 0.0034851739 1 1 + 2600 289.56101 -9.7239939 0.0034851739 1 1 + 2650 298.99719 -33.140576 0.0034851739 1 1 + 2700 326.05198 -24.509827 0.0034851739 1 1 + 2750 319.20612 24.305526 0.0034851739 1 1 + 2800 304.8715 -15.076941 0.0034851739 1 1 + 2850 374.38923 2.0874883 0.0034851739 1 1 + 2900 354.01554 -20.595102 0.0034851739 1 1 + 2950 289.89296 48.39731 0.0034851739 1 1 + 3000 312.10013 -8.5105997 0.0034851739 1 1 + 3050 296.97004 -31.008446 0.0034851739 1 1 + 3100 251.72228 35.710197 0.0034851739 1 1 + 3150 315.35895 -43.331536 0.0034851739 1 1 + 3200 334.67773 13.331058 0.0034851739 1 1 + 3250 308.1669 37.236121 0.0034851739 1 1 + 3300 329.47601 30.798598 0.0034851739 1 1 + 3350 299.40055 2.0785585 0.0034851739 1 1 + 3400 272.41031 32.744922 0.0034851739 1 1 + 3450 279.34594 -26.181793 0.0034851739 1 1 + 3500 288.89969 8.935052 0.0034851739 1 1 + 3550 253.4967 9.7244709 0.0034851739 1 1 + 3600 294.83266 19.33305 0.0034851739 1 1 + 3650 290.23794 -5.4939069 0.0034851739 1 1 + 3700 332.5222 -29.834229 0.0034851739 1 1 + 3750 364.63024 20.706191 0.0034851739 1 1 + 3800 295.3842 -6.9434004 0.0034851739 1 1 + 3850 346.84424 37.796066 0.0034851739 1 1 + 3900 265.67286 -0.31628068 0.0034851739 1 1 + 3950 260.455 -2.2571902 0.0034851739 1 1 + 4000 259.82636 -2.2286205 0.0034851739 1 1 + 4050 257.79848 24.520293 0.0034851739 1 1 + 4100 295.58626 -0.42318936 0.0034851739 1 1 + 4150 265.81353 -49.092436 0.0034851739 1 1 + 4200 302.10333 51.715259 0.0034851739 1 1 + 4250 258.98448 -4.8516655 0.0034851739 1 1 + 4300 327.83401 33.717282 0.0034851739 1 1 + 4350 311.59571 23.580382 0.0034851739 1 1 + 4400 300.64237 -31.866661 0.0034851739 1 1 + 4450 294.15643 -0.11927421 0.0034851739 1 1 + 4500 299.83605 -17.560873 0.0034851739 1 1 + 4550 326.83265 32.818482 0.0034851739 1 1 + 4600 260.39068 -8.0567902 0.0034851739 1 1 + 4650 247.93553 19.462991 0.0034851739 1 1 + 4700 214.22252 -34.118303 0.0034851739 1 1 + 4750 203.15329 27.356205 0.0034851739 1 1 + 4800 257.761 -10.407989 0.0034851739 1 1 + 4850 307.1923 11.71101 0.0034851739 1 1 + 4900 319.00942 4.7808306 0.0034851739 1 1 + 4950 282.23989 24.996151 0.0034851739 1 1 + 5000 311.53284 -3.0012665 0.0034851739 1 1 + 5050 317.58212 32.567832 0.0034851739 1 1 + 5100 267.51501 -47.695087 0.0034851739 1 1 + 5150 260.19048 29.046388 0.0034851739 1 1 + 5200 239.83552 -5.4890385 0.0034851739 1 1 + 5250 234.8852 -18.172633 0.0034851739 1 1 + 5300 236.43277 -39.06212 0.0034851739 1 1 + 5350 280.90079 -2.6932923 0.0034851739 1 1 + 5400 316.65266 23.071362 0.0034851739 1 1 + 5450 345.63226 19.573323 0.0034851739 1 1 + 5500 384.57334 41.507217 0.0034851739 1 1 + 5550 317.14278 9.6992897 0.0034851739 1 1 + 5600 279.93243 -12.076895 0.0034851739 1 1 + 5650 268.06471 1.6196401 0.0034851739 1 1 + 5700 271.85714 -40.378455 0.0034851739 1 1 + 5750 313.88363 10.722639 0.0034851739 1 1 + 5800 281.54495 31.914889 0.0034851739 1 1 + 5850 293.34821 -8.3154922 0.0034851739 1 1 + 5900 249.25216 -17.307353 0.0034851739 1 1 + 5950 268.18639 -4.7222512 0.0034851739 1 1 + 6000 302.99398 -52.615528 0.0034851739 1 1 + 6050 314.57931 34.51318 0.0034851739 1 1 + 6100 345.70348 30.334721 0.0034851739 1 1 + 6150 316.59329 31.862519 0.0034851739 1 1 + 6200 317.85346 -32.235221 0.0034851739 1 1 + 6250 282.97676 0.2936745 0.0034851739 1 1 + 6300 267.91814 19.265567 0.0034851739 1 1 + 6350 226.20967 -13.093547 0.0034851739 1 1 + 6400 307.73316 17.439598 0.0034851739 1 1 + 6450 292.16253 -23.275163 0.0034851739 1 1 + 6500 335.05939 26.936463 0.0034851739 1 1 + 6550 380.73546 19.532416 0.0034851739 1 1 + 6600 373.0103 30.879532 0.0034851739 1 1 + 6650 335.37975 -2.1762828 0.0034851739 1 1 + 6700 298.94272 -10.578587 0.0034851739 1 1 + 6750 255.11531 -50.576215 0.0034851739 1 1 + 6800 222.87459 3.0499548 0.0034851739 1 1 + 6850 268.57213 -43.675945 0.0034851739 1 1 + 6900 260.3024 4.7483005 0.0034851739 1 1 + 6950 289.15855 31.62106 0.0034851739 1 1 + 7000 289.11874 21.635533 0.0034851739 1 1 + 7050 361.08776 22.445996 0.0034851739 1 1 + 7100 368.95003 4.8383881 0.0034851739 1 1 + 7150 331.47448 -36.200495 0.0034851739 1 1 + 7200 304.7251 13.982693 0.0034851739 1 1 + 7250 284.09747 0.53758275 0.0034851739 1 1 + 7300 269.17023 -41.571482 0.0034851739 1 1 + 7350 222.07071 25.564662 0.0034851739 1 1 + 7400 304.09598 15.482955 0.0034851739 1 1 + 7450 298.78752 -7.4335841 0.0034851739 1 1 + 7500 328.78697 14.666097 0.0034851739 1 1 + 7550 347.07038 -37.165295 0.0034851739 1 1 + 7600 362.85673 20.52268 0.0034851739 1 1 + 7650 347.15141 2.3383775 0.0034851739 1 1 + 7700 262.10132 33.898374 0.0034851739 1 1 + 7750 275.84724 -33.534813 0.0034851739 1 1 + 7800 281.14075 -18.284372 0.0034851739 1 1 + 7850 264.83337 -30.580199 0.0034851739 1 1 + 7900 257.35275 -35.080567 0.0034851739 1 1 + 7950 286.32446 26.594779 0.0034851739 1 1 + 8000 248.36889 15.605894 0.0034851739 1 1 + 8050 292.55015 28.811985 0.0034851739 1 1 + 8100 312.47888 0.83990451 0.0034851739 1 1 + 8150 285.58532 -15.258185 0.0034851739 1 1 + 8200 292.22819 -38.233195 0.0034851739 1 1 + 8250 321.6208 -19.052143 0.0034851739 1 1 + 8300 319.41332 54.97437 0.0034851739 1 1 + 8350 307.95647 32.009591 0.0034851739 1 1 + 8400 345.58105 8.8535539 0.0034851739 1 1 + 8450 357.75168 12.416896 0.0034851739 1 1 + 8500 370.049 4.3288665 0.0034851739 1 1 + 8550 360.62882 12.618614 0.0034851739 1 1 + 8600 290.10834 -4.8081765 0.0034851739 1 1 + 8650 297.7575 -5.1976816 0.0034851739 1 1 + 8700 286.57505 -31.469549 0.0034851739 1 1 + 8750 307.77059 19.338001 0.0034851739 1 1 + 8800 231.68316 12.159459 0.0034851739 1 1 + 8850 329.13623 -8.7262592 0.0034851739 1 1 + 8900 286.40715 10.326025 0.0034851739 1 1 + 8950 339.43101 2.7809618 0.0034851739 1 1 + 9000 402.53799 19.481869 0.0034851739 1 1 + 9050 349.56449 -4.8450179 0.0034851739 1 1 + 9100 307.64739 16.889327 0.0034851739 1 1 + 9150 276.54451 -34.808372 0.0034851739 1 1 + 9200 233.18668 4.9409791 0.0034851739 1 1 + 9250 266.48384 -19.850366 0.0034851739 1 1 + 9300 289.14808 13.520201 0.0034851739 1 1 + 9350 295.08335 17.156468 0.0034851739 1 1 + 9400 338.08757 -31.112278 0.0034851739 1 1 + 9450 336.64739 -25.697747 0.0034851739 1 1 + 9500 338.10622 1.9241797 0.0034851739 1 1 + 9550 294.82158 -12.043972 0.0034851739 1 1 + 9600 268.9836 12.235553 0.0034851739 1 1 + 9650 279.6269 28.710734 0.0034851739 1 1 + 9700 279.88562 -10.865604 0.0034851739 1 1 + 9750 287.56565 12.975819 0.0034851739 1 1 + 9800 278.39949 4.2088595 0.0034851739 1 1 + 9850 307.61259 9.341169 0.0034851739 1 1 + 9900 317.53581 2.3948493 0.0034851739 1 1 + 9950 332.52938 -14.809185 0.0034851739 1 1 + 10000 401.93365 -7.637581 0.0034851739 1 1 +Loop time of 1.94139 on 1 procs for 10000 steps with 44 atoms + +Performance: 445.042 ns/day, 0.054 hours/ns, 5150.945 timesteps/s +99.3% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.26479 | 0.26479 | 0.26479 | 0.0 | 13.64 +Bond | 0.76875 | 0.76875 | 0.76875 | 0.0 | 39.60 +Kspace | 0.32111 | 0.32111 | 0.32111 | 0.0 | 16.54 +Neigh | 0.41333 | 0.41333 | 0.41333 | 0.0 | 21.29 +Comm | 0.025956 | 0.025956 | 0.025956 | 0.0 | 1.34 +Output | 0.0043445 | 0.0043445 | 0.0043445 | 0.0 | 0.22 +Modify | 0.12526 | 0.12526 | 0.12526 | 0.0 | 6.45 +Other | | 0.01786 | | | 0.92 + +Nlocal: 44 ave 44 max 44 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 62 ave 62 max 62 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 812 ave 812 max 812 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 812 +Ave neighs/atom = 18.4545 +Ave special neighs/atom = 9.77273 +Neighbor list builds = 10000 +Dangerous builds = 0 + +# write_restart restart_longrun +# write_data restart_longrun.data +Total wall time: 0:00:01 diff --git a/examples/USER/misc/bond_react/tiny_nylon/log.20Apr18.tiny_nylon.g++.4 b/examples/USER/misc/bond_react/tiny_nylon/log.20Apr18.tiny_nylon.g++.4 new file mode 100644 index 0000000000..dddc9f2801 --- /dev/null +++ b/examples/USER/misc/bond_react/tiny_nylon/log.20Apr18.tiny_nylon.g++.4 @@ -0,0 +1,365 @@ +LAMMPS (20 Apr 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# two monomer nylon example +# reaction produces a condensed water molecule + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +read_data tiny_nylon.data + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 44 atoms + reading velocities ... + 44 velocities + scanning bonds ... + 9 = max bonds/atom + scanning angles ... + 21 = max angles/atom + scanning dihedrals ... + 29 = max dihedrals/atom + scanning impropers ... + 29 = max impropers/atom + reading bonds ... + 42 bonds + reading angles ... + 74 angles + reading dihedrals ... + 100 dihedrals + reading impropers ... + 44 impropers + 4 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 12 = max # of 1-4 neighbors + 41 = max # of special neighbors + +velocity all create 300.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_unreacted.data_template +Read molecule mol1: + 18 atoms with max type 8 + 16 bonds with max type 14 + 25 angles with max type 28 + 23 dihedrals with max type 36 + 14 impropers with max type 11 +molecule mol2 rxn1_stp1_reacted.data_template +Read molecule mol2: + 18 atoms with max type 9 + 17 bonds with max type 13 + 31 angles with max type 27 + 39 dihedrals with max type 33 + 20 impropers with max type 1 +molecule mol3 rxn1_stp2_unreacted.data_template +Read molecule mol3: + 15 atoms with max type 9 + 14 bonds with max type 13 + 25 angles with max type 27 + 30 dihedrals with max type 33 + 16 impropers with max type 1 +molecule mol4 rxn1_stp2_reacted.data_template +Read molecule mol4: + 15 atoms with max type 11 + 13 bonds with max type 15 + 19 angles with max type 29 + 16 dihedrals with max type 32 + 10 impropers with max type 13 + +thermo 50 + +# dump 1 all xyz 1 test_vis.xyz + +fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 5 mol3 mol4 rxn1_stp2_map +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp defined +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp defined + +fix 1 statted_grp nvt temp 300 300 100 + +fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 + +thermo_style custom step temp press density f_myrxns[1] f_myrxns[2] + +# restart 100 restart1 restart2 + +run 10000 +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.0534597 + grid = 2 2 2 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0402256 + estimated relative force accuracy = 0.000121138 + using double precision FFTs + 3d grid and FFT values/proc = 252 2 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 10 10 10 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +WARNING: Inconsistent image flags (../domain.cpp:786) +Per MPI rank memory allocation (min/avg/max) = 33.34 | 33.69 | 34.37 Mbytes +Step Temp Press Density f_myrxns[1] f_myrxns[2] + 0 300 346.78165 0.0034851739 0 0 + 50 296.70408 -51.30066 0.0034851739 1 0 + 100 275.26011 39.120329 0.0034851739 1 1 + 150 438.68516 35.257539 0.0034851739 1 1 + 200 394.48971 15.444537 0.0034851739 1 1 + 250 356.00369 50.185792 0.0034851739 1 1 + 300 301.25816 -26.891497 0.0034851739 1 1 + 350 279.17264 12.694513 0.0034851739 1 1 + 400 248.71641 10.684558 0.0034851739 1 1 + 450 240.30602 12.963034 0.0034851739 1 1 + 500 252.71279 0.91620356 0.0034851739 1 1 + 550 300.56824 18.541436 0.0034851739 1 1 + 600 306.46441 -1.9736081 0.0034851739 1 1 + 650 336.4537 21.474831 0.0034851739 1 1 + 700 323.46217 8.486376 0.0034851739 1 1 + 750 271.87146 5.9615231 0.0034851739 1 1 + 800 268.43041 36.676068 0.0034851739 1 1 + 850 269.02683 7.6295416 0.0034851739 1 1 + 900 282.03605 -1.4688833 0.0034851739 1 1 + 950 243.69136 -22.771489 0.0034851739 1 1 + 1000 285.01348 17.925748 0.0034851739 1 1 + 1050 383.47985 0.70536985 0.0034851739 1 1 + 1100 368.97167 -4.3046933 0.0034851739 1 1 + 1150 373.64459 6.3491837 0.0034851739 1 1 + 1200 332.90575 -36.501095 0.0034851739 1 1 + 1250 314.04078 -13.382767 0.0034851739 1 1 + 1300 305.84166 4.7713641 0.0034851739 1 1 + 1350 286.22145 37.621803 0.0034851739 1 1 + 1400 265.52855 23.621002 0.0034851739 1 1 + 1450 281.807 -31.266828 0.0034851739 1 1 + 1500 275.33855 33.495565 0.0034851739 1 1 + 1550 273.04973 -22.913871 0.0034851739 1 1 + 1600 308.18478 -17.98151 0.0034851739 1 1 + 1650 333.27664 28.987529 0.0034851739 1 1 + 1700 296.16091 -1.1440455 0.0034851739 1 1 + 1750 365.75611 34.574845 0.0034851739 1 1 + 1800 292.83503 -33.199654 0.0034851739 1 1 + 1850 261.50282 42.608703 0.0034851739 1 1 + 1900 315.14188 -31.058803 0.0034851739 1 1 + 1950 335.12895 12.40597 0.0034851739 1 1 + 2000 278.08586 -5.3178633 0.0034851739 1 1 + 2050 283.23847 -3.3974302 0.0034851739 1 1 + 2100 281.38904 0.70263324 0.0034851739 1 1 + 2150 302.23197 23.372316 0.0034851739 1 1 + 2200 337.49259 -4.8716803 0.0034851739 1 1 + 2250 409.64134 -12.043721 0.0034851739 1 1 + 2300 309.21764 -21.824645 0.0034851739 1 1 + 2350 290.97879 18.690281 0.0034851739 1 1 + 2400 341.816 -16.967741 0.0034851739 1 1 + 2450 310.28034 27.375518 0.0034851739 1 1 + 2500 248.89429 17.061192 0.0034851739 1 1 + 2550 273.10927 0.1048166 0.0034851739 1 1 + 2600 289.56101 -9.7239939 0.0034851739 1 1 + 2650 298.99719 -33.140576 0.0034851739 1 1 + 2700 326.05198 -24.509827 0.0034851739 1 1 + 2750 319.20612 24.305526 0.0034851739 1 1 + 2800 304.8715 -15.076941 0.0034851739 1 1 + 2850 374.38923 2.0874883 0.0034851739 1 1 + 2900 354.01554 -20.595102 0.0034851739 1 1 + 2950 289.89296 48.39731 0.0034851739 1 1 + 3000 312.10013 -8.5105996 0.0034851739 1 1 + 3050 296.97004 -31.008446 0.0034851739 1 1 + 3100 251.72228 35.710197 0.0034851739 1 1 + 3150 315.35895 -43.331536 0.0034851739 1 1 + 3200 334.67773 13.331058 0.0034851739 1 1 + 3250 308.1669 37.236121 0.0034851739 1 1 + 3300 329.47601 30.798598 0.0034851739 1 1 + 3350 299.40055 2.0785585 0.0034851739 1 1 + 3400 272.41031 32.744921 0.0034851739 1 1 + 3450 279.34594 -26.181793 0.0034851739 1 1 + 3500 288.89969 8.935052 0.0034851739 1 1 + 3550 253.4967 9.724471 0.0034851739 1 1 + 3600 294.83266 19.33305 0.0034851739 1 1 + 3650 290.23794 -5.493907 0.0034851739 1 1 + 3700 332.5222 -29.83423 0.0034851739 1 1 + 3750 364.63024 20.706191 0.0034851739 1 1 + 3800 295.3842 -6.9434003 0.0034851739 1 1 + 3850 346.84424 37.796066 0.0034851739 1 1 + 3900 265.67286 -0.3162804 0.0034851739 1 1 + 3950 260.455 -2.2571901 0.0034851739 1 1 + 4000 259.82636 -2.2286207 0.0034851739 1 1 + 4050 257.79848 24.520293 0.0034851739 1 1 + 4100 295.58626 -0.42318895 0.0034851739 1 1 + 4150 265.81352 -49.092436 0.0034851739 1 1 + 4200 302.10333 51.715258 0.0034851739 1 1 + 4250 258.98448 -4.8516657 0.0034851739 1 1 + 4300 327.83401 33.717283 0.0034851739 1 1 + 4350 311.59571 23.580382 0.0034851739 1 1 + 4400 300.64237 -31.866661 0.0034851739 1 1 + 4450 294.15642 -0.11927262 0.0034851739 1 1 + 4500 299.83605 -17.560872 0.0034851739 1 1 + 4550 326.83265 32.818481 0.0034851739 1 1 + 4600 260.39068 -8.0567907 0.0034851739 1 1 + 4650 247.93553 19.462991 0.0034851739 1 1 + 4700 214.22252 -34.118304 0.0034851739 1 1 + 4750 203.15329 27.356204 0.0034851739 1 1 + 4800 257.761 -10.407986 0.0034851739 1 1 + 4850 307.1923 11.711008 0.0034851739 1 1 + 4900 319.00942 4.7808342 0.0034851739 1 1 + 4950 282.2399 24.996151 0.0034851739 1 1 + 5000 311.53284 -3.0012669 0.0034851739 1 1 + 5050 317.58213 32.56782 0.0034851739 1 1 + 5100 267.51502 -47.695103 0.0034851739 1 1 + 5150 260.19047 29.046394 0.0034851739 1 1 + 5200 239.8355 -5.4890372 0.0034851739 1 1 + 5250 234.88522 -18.172649 0.0034851739 1 1 + 5300 236.43278 -39.062111 0.0034851739 1 1 + 5350 280.90083 -2.6932604 0.0034851739 1 1 + 5400 316.65269 23.071363 0.0034851739 1 1 + 5450 345.6322 19.573305 0.0034851739 1 1 + 5500 384.57334 41.50729 0.0034851739 1 1 + 5550 317.14286 9.6992981 0.0034851739 1 1 + 5600 279.93246 -12.076859 0.0034851739 1 1 + 5650 268.06471 1.6196502 0.0034851739 1 1 + 5700 271.85714 -40.378489 0.0034851739 1 1 + 5750 313.88361 10.722652 0.0034851739 1 1 + 5800 281.54499 31.914883 0.0034851739 1 1 + 5850 293.34819 -8.3155887 0.0034851739 1 1 + 5900 249.25215 -17.307228 0.0034851739 1 1 + 5950 268.18645 -4.7223601 0.0034851739 1 1 + 6000 302.99402 -52.615432 0.0034851739 1 1 + 6050 314.57946 34.513152 0.0034851739 1 1 + 6100 345.70342 30.33474 0.0034851739 1 1 + 6150 316.59329 31.862566 0.0034851739 1 1 + 6200 317.85341 -32.23511 0.0034851739 1 1 + 6250 282.97674 0.29367434 0.0034851739 1 1 + 6300 267.91823 19.265617 0.0034851739 1 1 + 6350 226.2098 -13.093573 0.0034851739 1 1 + 6400 307.73307 17.439662 0.0034851739 1 1 + 6450 292.16311 -23.275251 0.0034851739 1 1 + 6500 335.05972 26.936588 0.0034851739 1 1 + 6550 380.7351 19.532324 0.0034851739 1 1 + 6600 373.01041 30.879146 0.0034851739 1 1 + 6650 335.37897 -2.1766711 0.0034851739 1 1 + 6700 298.94275 -10.578361 0.0034851739 1 1 + 6750 255.11449 -50.575851 0.0034851739 1 1 + 6800 222.87598 3.0488985 0.0034851739 1 1 + 6850 268.57268 -43.676136 0.0034851739 1 1 + 6900 260.30442 4.7484508 0.0034851739 1 1 + 6950 289.15739 31.622589 0.0034851739 1 1 + 7000 289.11733 21.636361 0.0034851739 1 1 + 7050 361.08905 22.442487 0.0034851739 1 1 + 7100 368.95006 4.8393179 0.0034851739 1 1 + 7150 331.47878 -36.202032 0.0034851739 1 1 + 7200 304.72518 13.982604 0.0034851739 1 1 + 7250 284.0996 0.53900966 0.0034851739 1 1 + 7300 269.17156 -41.572215 0.0034851739 1 1 + 7350 222.06563 25.56579 0.0034851739 1 1 + 7400 304.09479 15.48238 0.0034851739 1 1 + 7450 298.79046 -7.4369454 0.0034851739 1 1 + 7500 328.78217 14.672853 0.0034851739 1 1 + 7550 347.06589 -37.168123 0.0034851739 1 1 + 7600 362.84157 20.514912 0.0034851739 1 1 + 7650 347.15916 2.3477485 0.0034851739 1 1 + 7700 262.09822 33.901831 0.0034851739 1 1 + 7750 275.85921 -33.536059 0.0034851739 1 1 + 7800 281.16159 -18.288414 0.0034851739 1 1 + 7850 264.83553 -30.566284 0.0034851739 1 1 + 7900 257.35224 -35.087067 0.0034851739 1 1 + 7950 286.30756 26.586163 0.0034851739 1 1 + 8000 248.38175 15.601961 0.0034851739 1 1 + 8050 292.59171 28.784541 0.0034851739 1 1 + 8100 312.52852 0.87995053 0.0034851739 1 1 + 8150 285.62346 -15.337252 0.0034851739 1 1 + 8200 292.24175 -38.192576 0.0034851739 1 1 + 8250 321.61618 -19.030398 0.0034851739 1 1 + 8300 319.42189 55.078305 0.0034851739 1 1 + 8350 308.00357 32.050518 0.0034851739 1 1 + 8400 345.68186 8.7983733 0.0034851739 1 1 + 8450 358.00849 12.434592 0.0034851739 1 1 + 8500 370.14359 4.2184721 0.0034851739 1 1 + 8550 360.6511 12.580836 0.0034851739 1 1 + 8600 290.04938 -4.8422589 0.0034851739 1 1 + 8650 297.95745 -5.3185591 0.0034851739 1 1 + 8700 286.54284 -31.490479 0.0034851739 1 1 + 8750 308.08791 19.24417 0.0034851739 1 1 + 8800 231.72534 12.262217 0.0034851739 1 1 + 8850 329.2349 -8.9133933 0.0034851739 1 1 + 8900 287.64023 10.525164 0.0034851739 1 1 + 8950 341.08296 2.80127 0.0034851739 1 1 + 9000 403.71266 17.88418 0.0034851739 1 1 + 9050 348.95132 -4.5813611 0.0034851739 1 1 + 9100 307.98322 16.707575 0.0034851739 1 1 + 9150 276.75719 -35.563923 0.0034851739 1 1 + 9200 230.15547 3.8091656 0.0034851739 1 1 + 9250 264.64479 -20.97438 0.0034851739 1 1 + 9300 285.70467 13.881735 0.0034851739 1 1 + 9350 297.515 13.599319 0.0034851739 1 1 + 9400 341.45203 -28.494544 0.0034851739 1 1 + 9450 319.29703 -27.907344 0.0034851739 1 1 + 9500 332.50473 4.9891138 0.0034851739 1 1 + 9550 293.10499 -8.3244772 0.0034851739 1 1 + 9600 255.31174 2.2568315 0.0034851739 1 1 + 9650 250.01932 5.7005159 0.0034851739 1 1 + 9700 278.37409 -8.5970424 0.0034851739 1 1 + 9750 294.86737 17.686447 0.0034851739 1 1 + 9800 277.07345 -2.0856886 0.0034851739 1 1 + 9850 295.54707 2.8365471 0.0034851739 1 1 + 9900 311.51074 29.885116 0.0034851739 1 1 + 9950 296.01363 12.206068 0.0034851739 1 1 + 10000 341.35187 -3.0045464 0.0034851739 1 1 +Loop time of 3.64332 on 4 procs for 10000 steps with 44 atoms + +Performance: 237.146 ns/day, 0.101 hours/ns, 2744.751 timesteps/s +94.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0029962 | 0.10426 | 0.34564 | 43.9 | 2.86 +Bond | 0.005929 | 0.29803 | 0.95305 | 71.2 | 8.18 +Kspace | 0.83969 | 1.5992 | 1.9344 | 35.6 | 43.89 +Neigh | 0.65468 | 0.66443 | 0.67431 | 0.9 | 18.24 +Comm | 0.1727 | 0.23754 | 0.2745 | 8.0 | 6.52 +Output | 0.0048738 | 0.010774 | 0.028434 | 9.8 | 0.30 +Modify | 0.62478 | 0.70376 | 0.779 | 6.5 | 19.32 +Other | | 0.02531 | | | 0.69 + +Nlocal: 11 ave 40 max 0 min +Histogram: 2 1 0 0 0 0 0 0 0 1 +Nghost: 36 ave 47 max 7 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 203 ave 809 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 812 +Ave neighs/atom = 18.4545 +Ave special neighs/atom = 9.77273 +Neighbor list builds = 10000 +Dangerous builds = 0 + +# write_restart restart_longrun +# write_data restart_longrun.data +Total wall time: 0:00:03 diff --git a/examples/USER/misc/bond_react/tiny_nylon/rxn1_stp1_map b/examples/USER/misc/bond_react/tiny_nylon/rxn1_stp1_map new file mode 100644 index 0000000000..44f7ad8137 --- /dev/null +++ b/examples/USER/misc/bond_react/tiny_nylon/rxn1_stp1_map @@ -0,0 +1,35 @@ +this is a nominal superimpose file + +2 edgeIDs +18 equivalences + +BondingIDs + +10 +1 + +EdgeIDs + +16 +8 + +Equivalences + +1 1 +2 2 +3 3 +4 4 +5 5 +6 6 +7 7 +8 8 +9 9 +10 10 +11 11 +12 12 +13 13 +14 14 +15 15 +16 16 +17 17 +18 18 diff --git a/examples/USER/misc/bond_react/tiny_nylon/rxn1_stp1_reacted.data_template b/examples/USER/misc/bond_react/tiny_nylon/rxn1_stp1_reacted.data_template new file mode 100644 index 0000000000..d7256f43d2 --- /dev/null +++ b/examples/USER/misc/bond_react/tiny_nylon/rxn1_stp1_reacted.data_template @@ -0,0 +1,189 @@ +this is a molecule template for: initial nylon crosslink, post-reacting + +18 atoms +17 bonds +31 angles +39 dihedrals +20 impropers + +Types + +1 9 +2 1 +3 1 +4 8 +5 8 +6 4 +7 4 +8 1 +9 1 +10 2 +11 6 +12 3 +13 4 +14 4 +15 5 +16 1 +17 4 +18 4 + +Charges + +1 -0.300000 +2 0.000000 +3 0.000000 +4 0.000000 +5 0.000000 +6 0.000000 +7 0.000000 +8 0.000000 +9 0.000000 +10 0.300000 +11 0.000000 +12 0.000000 +13 0.000000 +14 0.000000 +15 0.000000 +16 0.000000 +17 0.000000 +18 0.000000 + +Coords + +1 -5.522237 -0.752722 1.631158 +2 -5.170398 -0.545733 0.178130 +3 -6.469695 -0.553072 -0.648889 +4 -6.052076 -1.721152 1.744648 +5 -6.183059 0.071387 1.971497 +6 -4.489340 -1.389197 -0.173156 +7 -4.637591 0.453703 0.051252 +8 -5.618658 0.138919 4.386107 +9 -4.669492 -0.989819 3.943591 +10 -4.270194 -0.766405 2.474102 +11 -3.348470 -1.875393 2.024289 +12 -3.569794 0.564183 2.345995 +13 -5.201079 -1.993301 4.044219 +14 -3.736682 -0.984819 4.598305 +15 -4.255402 1.370923 2.679069 +16 -6.136394 -0.339866 -2.136775 +17 -6.996331 -1.555519 -0.517408 +18 -7.153308 0.284949 -0.289930 + +Bonds + +1 11 1 2 +2 12 1 4 +3 12 1 5 +4 13 1 10 +5 2 2 3 +6 1 2 6 +7 1 2 7 +8 2 3 16 +9 1 3 17 +10 1 3 18 +11 2 8 9 +12 4 9 10 +13 1 9 13 +14 1 9 14 +15 5 10 11 +16 3 10 12 +17 6 12 15 + +Angles + +1 17 2 1 4 +2 17 2 1 5 +3 18 2 1 10 +4 19 4 1 5 +5 20 4 1 10 +6 20 5 1 10 +7 21 1 2 3 +8 22 1 2 6 +9 22 1 2 7 +10 2 3 2 6 +11 2 3 2 7 +12 1 6 2 7 +13 3 2 3 16 +14 2 2 3 17 +15 2 2 3 18 +16 2 16 3 17 +17 2 16 3 18 +18 1 17 3 18 +19 8 8 9 10 +20 2 8 9 13 +21 2 8 9 14 +22 23 13 9 10 +23 23 14 9 10 +24 1 13 9 14 +25 6 9 10 11 +26 4 9 10 12 +27 24 1 10 9 +28 25 11 10 12 +29 26 1 10 11 +30 27 1 10 12 +31 7 10 12 15 + +Dihedrals + +1 19 4 1 2 3 +2 20 4 1 2 6 +3 20 4 1 2 7 +4 19 5 1 2 3 +5 20 5 1 2 6 +6 20 5 1 2 7 +7 21 10 1 2 3 +8 22 10 1 2 6 +9 22 10 1 2 7 +10 23 2 1 10 9 +11 24 2 1 10 11 +12 25 2 1 10 12 +13 26 4 1 10 9 +14 27 4 1 10 11 +15 28 4 1 10 12 +16 26 5 1 10 9 +17 27 5 1 10 11 +18 28 5 1 10 12 +19 29 1 2 3 16 +20 30 1 2 3 17 +21 30 1 2 3 18 +22 4 16 3 2 6 +23 2 6 2 3 17 +24 2 6 2 3 18 +25 4 16 3 2 7 +26 2 7 2 3 17 +27 2 7 2 3 18 +28 10 8 9 10 11 +29 8 8 9 10 12 +30 31 8 9 10 1 +31 11 13 9 10 11 +32 9 13 9 10 12 +33 32 13 9 10 1 +34 11 14 9 10 11 +35 9 14 9 10 12 +36 32 14 9 10 1 +37 6 9 10 12 15 +38 7 11 10 12 15 +39 33 1 10 12 15 + +Impropers + +1 1 2 1 4 5 +2 1 2 1 4 10 +3 1 2 1 5 10 +4 1 4 1 5 10 +5 1 1 2 3 6 +6 1 1 2 3 7 +7 1 1 2 6 7 +8 1 3 2 6 7 +9 1 2 3 16 17 +10 1 2 3 16 18 +11 1 2 3 17 18 +12 1 16 3 17 18 +13 1 8 9 13 10 +14 1 8 9 14 10 +15 1 8 9 13 14 +16 1 13 9 14 10 +17 1 9 10 11 12 +18 1 1 10 9 11 +19 1 1 10 9 12 +20 1 1 10 11 12 diff --git a/examples/USER/misc/bond_react/tiny_nylon/rxn1_stp1_unreacted.data_template b/examples/USER/misc/bond_react/tiny_nylon/rxn1_stp1_unreacted.data_template new file mode 100644 index 0000000000..ec3f109d7b --- /dev/null +++ b/examples/USER/misc/bond_react/tiny_nylon/rxn1_stp1_unreacted.data_template @@ -0,0 +1,160 @@ +this is a molecule template for: initial nylon crosslink, pre-reacting + +18 atoms +16 bonds +25 angles +23 dihedrals +14 impropers + +Types + +1 7 +2 1 +3 1 +4 8 +5 8 +6 4 +7 4 +8 1 +9 1 +10 2 +11 6 +12 3 +13 4 +14 4 +15 5 +16 1 +17 4 +18 4 + +Charges + +1 -0.300000 +2 0.000000 +3 0.000000 +4 0.000000 +5 0.000000 +6 0.000000 +7 0.000000 +8 0.000000 +9 0.000000 +10 0.300000 +11 0.000000 +12 0.000000 +13 0.000000 +14 0.000000 +15 0.000000 +16 0.000000 +17 0.000000 +18 0.000000 + +Coords + +1 -4.922858 -0.946982 1.146055 +2 -5.047195 -0.935267 -0.358173 +3 -6.526281 -0.755366 -0.743523 +4 -5.282604 0.020447 1.552710 +5 -3.860697 -1.095850 1.428305 +6 -4.662382 -1.920900 -0.781524 +7 -4.433977 -0.072765 -0.784071 +8 -5.506279 0.202610 4.825816 +9 -4.449177 -0.844592 4.423366 +10 -4.103916 -0.749629 2.925195 +11 -3.376249 -1.886171 2.245643 +12 -4.493235 0.477214 2.137199 +13 -4.849053 -1.888877 4.663994 +14 -3.491823 -0.662913 5.018510 +15 -5.020777 1.189745 2.805427 +16 -3.964987 2.900602 -1.551341 +17 -4.460694 2.836102 0.668882 +18 -4.828494 3.219656 -0.122111 + +Bonds + +1 14 1 2 +2 10 1 4 +3 10 1 5 +4 2 2 3 +5 1 2 6 +6 1 2 7 +7 2 3 16 +8 1 3 17 +9 1 3 18 +10 2 8 9 +11 4 9 10 +12 1 9 13 +13 1 9 14 +14 5 10 11 +15 3 10 12 +16 6 12 15 + +Angles + +1 15 2 1 4 +2 15 2 1 5 +3 16 4 1 5 +4 28 1 2 3 +5 14 1 2 6 +6 14 1 2 7 +7 2 3 2 6 +8 2 3 2 7 +9 1 6 2 7 +10 3 2 3 16 +11 2 2 3 17 +12 2 2 3 18 +13 2 16 3 17 +14 2 16 3 18 +15 1 17 3 18 +16 8 8 9 10 +17 2 8 9 13 +18 2 8 9 14 +19 23 13 9 10 +20 23 14 9 10 +21 1 13 9 14 +22 6 9 10 11 +23 4 9 10 12 +24 25 11 10 12 +25 7 10 12 15 + +Dihedrals + +1 34 4 1 2 3 +2 35 4 1 2 6 +3 35 4 1 2 7 +4 34 5 1 2 3 +5 35 5 1 2 6 +6 35 5 1 2 7 +7 36 1 2 3 16 +8 12 1 2 3 17 +9 12 1 2 3 18 +10 4 16 3 2 6 +11 2 6 2 3 17 +12 2 6 2 3 18 +13 4 16 3 2 7 +14 2 7 2 3 17 +15 2 7 2 3 18 +16 10 8 9 10 11 +17 8 8 9 10 12 +18 11 13 9 10 11 +19 9 13 9 10 12 +20 11 14 9 10 11 +21 9 14 9 10 12 +22 6 9 10 12 15 +23 7 11 10 12 15 + +Impropers + +1 6 2 1 4 5 +2 11 9 10 11 12 +3 1 1 2 3 6 +4 1 1 2 3 7 +5 1 1 2 6 7 +6 1 3 2 6 7 +7 1 2 3 16 17 +8 1 2 3 16 18 +9 1 2 3 17 18 +10 1 16 3 17 18 +11 1 8 9 13 10 +12 1 8 9 14 10 +13 1 8 9 13 14 +14 1 13 9 14 10 diff --git a/examples/USER/misc/bond_react/tiny_nylon/rxn1_stp2_map b/examples/USER/misc/bond_react/tiny_nylon/rxn1_stp2_map new file mode 100644 index 0000000000..35fe47fdb3 --- /dev/null +++ b/examples/USER/misc/bond_react/tiny_nylon/rxn1_stp2_map @@ -0,0 +1,32 @@ +this is a nominal superimpose file + +2 edgeIDs +15 equivalences + +BondingIDs + +4 +12 + +EdgeIDs + +8 +3 + +Equivalences + +1 1 +2 2 +3 3 +4 4 +5 5 +6 6 +7 7 +8 8 +9 9 +10 10 +11 11 +12 12 +13 13 +14 14 +15 15 diff --git a/examples/USER/misc/bond_react/tiny_nylon/rxn1_stp2_reacted.data_template b/examples/USER/misc/bond_react/tiny_nylon/rxn1_stp2_reacted.data_template new file mode 100644 index 0000000000..7853634646 --- /dev/null +++ b/examples/USER/misc/bond_react/tiny_nylon/rxn1_stp2_reacted.data_template @@ -0,0 +1,131 @@ +this is a molecule template for: water condensation, post-reacting + +15 atoms +13 bonds +19 angles +16 dihedrals +10 impropers + +Types + +1 9 +2 1 +3 1 +4 10 +5 8 +6 4 +7 4 +8 1 +9 1 +10 2 +11 6 +12 11 +13 4 +14 4 +15 10 + +Charges + +1 -0.300000 +2 0.000000 +3 0.000000 +4 0.410000 +5 0.000000 +6 0.000000 +7 0.000000 +8 0.000000 +9 0.000000 +10 0.300000 +11 0.000000 +12 -0.820000 +13 0.000000 +14 0.000000 +15 0.410000 + +Coords + +1 -4.856280 -1.050468 1.432625 +2 -5.047195 -0.935267 -0.358173 +3 -6.526281 -0.755366 -0.743523 +4 -5.282604 0.020447 1.552710 +5 -3.860697 -1.095850 1.428305 +6 -4.662382 -1.920900 -0.781524 +7 -4.433977 -0.072765 -0.784071 +8 -5.506279 0.202610 4.825816 +9 -4.449177 -0.844592 4.423366 +10 -4.103916 -0.749629 2.925195 +11 -3.376249 -1.886171 2.245643 +12 -4.493235 0.477214 2.137199 +13 -4.849053 -1.888877 4.663994 +14 -3.491823 -0.662913 5.018510 +15 -5.020777 1.189745 2.805427 + +Bonds + +1 11 1 2 +2 12 1 5 +3 13 1 10 +4 2 2 3 +5 1 2 6 +6 1 2 7 +7 15 4 12 +8 2 8 9 +9 4 9 10 +10 1 9 13 +11 1 9 14 +12 5 10 11 +13 15 15 12 + +Angles + +1 17 2 1 5 +2 18 2 1 10 +3 20 5 1 10 +4 21 1 2 3 +5 22 1 2 6 +6 22 1 2 7 +7 2 3 2 6 +8 2 3 2 7 +9 1 6 2 7 +10 8 8 9 10 +11 2 8 9 13 +12 2 8 9 14 +13 23 13 9 10 +14 23 14 9 10 +15 1 13 9 14 +16 6 9 10 11 +17 24 1 10 9 +18 26 1 10 11 +19 29 15 12 4 + +Dihedrals + +1 19 5 1 2 3 +2 20 5 1 2 6 +3 20 5 1 2 7 +4 21 10 1 2 3 +5 22 10 1 2 6 +6 22 10 1 2 7 +7 23 2 1 10 9 +8 24 2 1 10 11 +9 26 5 1 10 9 +10 27 5 1 10 11 +11 10 8 9 10 11 +12 31 8 9 10 1 +13 11 13 9 10 11 +14 32 13 9 10 1 +15 11 14 9 10 11 +16 32 14 9 10 1 + +Impropers + +1 12 2 1 5 10 +2 13 1 10 9 11 +3 1 1 2 3 6 +4 1 1 2 3 7 +5 1 1 2 6 7 +6 1 3 2 6 7 +7 1 8 9 13 10 +8 1 8 9 14 10 +9 1 8 9 13 14 +10 1 13 9 14 10 diff --git a/examples/USER/misc/bond_react/tiny_nylon/rxn1_stp2_unreacted.data_template b/examples/USER/misc/bond_react/tiny_nylon/rxn1_stp2_unreacted.data_template new file mode 100644 index 0000000000..847f0622e5 --- /dev/null +++ b/examples/USER/misc/bond_react/tiny_nylon/rxn1_stp2_unreacted.data_template @@ -0,0 +1,158 @@ +this is a molecule template for: water condensation, pre-reacting + +15 atoms +14 bonds +25 angles +30 dihedrals +16 impropers + +Types + +1 9 +2 1 +3 1 +4 8 +5 8 +6 4 +7 4 +8 1 +9 1 +10 2 +11 6 +12 3 +13 4 +14 4 +15 5 + +Charges + +1 -0.300000 +2 0.000000 +3 0.000000 +4 0.000000 +5 0.000000 +6 0.000000 +7 0.000000 +8 0.000000 +9 0.000000 +10 0.300000 +11 0.000000 +12 0.000000 +13 0.000000 +14 0.000000 +15 0.000000 + +Coords + +1 -4.922858 -0.946982 1.146055 +2 -5.047195 -0.935267 -0.358173 +3 -6.526281 -0.755366 -0.743523 +4 -5.282604 0.020447 1.552710 +5 -3.860697 -1.095850 1.428305 +6 -4.662382 -1.920900 -0.781524 +7 -4.433977 -0.072765 -0.784071 +8 -5.506279 0.202610 4.825816 +9 -4.449177 -0.844592 4.423366 +10 -4.103916 -0.749629 2.925195 +11 -3.376249 -1.886171 2.245643 +12 -4.493235 0.477214 2.137199 +13 -4.849053 -1.888877 4.663994 +14 -3.491823 -0.662913 5.018510 +15 -5.020777 1.189745 2.805427 + +Bonds + +1 11 1 2 +2 12 1 4 +3 12 1 5 +4 13 1 10 +5 2 2 3 +6 1 2 6 +7 1 2 7 +8 2 8 9 +9 4 9 10 +10 1 9 13 +11 1 9 14 +12 5 10 11 +13 3 10 12 +14 6 12 15 + +Angles + +1 17 2 1 4 +2 17 2 1 5 +3 18 2 1 10 +4 19 4 1 5 +5 20 4 1 10 +6 20 5 1 10 +7 21 1 2 3 +8 22 1 2 6 +9 22 1 2 7 +10 2 3 2 6 +11 2 3 2 7 +12 1 6 2 7 +13 8 8 9 10 +14 2 8 9 13 +15 2 8 9 14 +16 23 13 9 10 +17 23 14 9 10 +18 1 13 9 14 +19 6 9 10 11 +20 4 9 10 12 +21 24 1 10 9 +22 25 11 10 12 +23 26 1 10 11 +24 27 1 10 12 +25 7 10 12 15 + +Dihedrals + +1 19 4 1 2 3 +2 20 4 1 2 6 +3 20 4 1 2 7 +4 19 5 1 2 3 +5 20 5 1 2 6 +6 20 5 1 2 7 +7 21 10 1 2 3 +8 22 10 1 2 6 +9 22 10 1 2 7 +10 23 2 1 10 9 +11 24 2 1 10 11 +12 25 2 1 10 12 +13 26 4 1 10 9 +14 27 4 1 10 11 +15 28 4 1 10 12 +16 26 5 1 10 9 +17 27 5 1 10 11 +18 28 5 1 10 12 +19 10 8 9 10 11 +20 8 8 9 10 12 +21 31 8 9 10 1 +22 11 13 9 10 11 +23 9 13 9 10 12 +24 32 13 9 10 1 +25 11 14 9 10 11 +26 9 14 9 10 12 +27 32 14 9 10 1 +28 6 9 10 12 15 +29 7 11 10 12 15 +30 33 1 10 12 15 + +Impropers + +1 1 2 1 4 5 +2 1 2 1 4 10 +3 1 2 1 5 10 +4 1 4 1 5 10 +5 1 1 2 3 6 +6 1 1 2 3 7 +7 1 1 2 6 7 +8 1 3 2 6 7 +9 1 8 9 13 10 +10 1 8 9 14 10 +11 1 8 9 13 14 +12 1 13 9 14 10 +13 1 9 10 11 12 +14 1 1 10 9 11 +15 1 1 10 9 12 +16 1 1 10 11 12 diff --git a/examples/USER/misc/bond_react/tiny_nylon/tiny_nylon.data b/examples/USER/misc/bond_react/tiny_nylon/tiny_nylon.data new file mode 100644 index 0000000000..8466e68ea5 --- /dev/null +++ b/examples/USER/misc/bond_react/tiny_nylon/tiny_nylon.data @@ -0,0 +1,795 @@ +this is LAMMPS data file containing two nylon monomers + +44 atoms +11 atom types +42 bonds +15 bond types +74 angles +29 angle types +100 dihedrals +36 dihedral types +44 impropers +13 improper types +5 extra bond per atom +15 extra angle per atom +15 extra dihedral per atom +25 extra improper per atom +25 extra special per atom + +-25 25 xlo xhi +-25 25 ylo yhi +-25 25 zlo zhi + +Masses + +1 12.0112 +2 12.0112 +3 15.9994 +4 1.00797 +5 1.00797 +6 15.9994 +7 14.0067 +8 1.00797 +9 14.0067 +10 1.00797 +11 15.9994 + +Pair Coeffs # lj/class2/coul/cut + +1 0.054 4.01 +2 0.12 3.81 +3 0.24 3.535 +4 0.02 2.7 +5 0.013 1.098 +6 0.267 3.3 +7 0.065 4.07 +8 0.013 1.098 +9 0.106 4.07 +10 0.013 1.098 +11 0.26 3.61 + +Bond Coeffs # class2 + +1 1.101 345 -691.89 844.6 +2 1.53 299.67 -501.77 679.81 +3 1.3649 368.731 -832.478 1274.02 +4 1.5202 253.707 -423.037 396.9 +5 1.202 851.14 -1918.49 2160.77 +6 0.965 532.506 -1282.9 2004.77 +7 1.53 299.67 -501.77 679.81 +8 1.101 345 -691.89 844.6 +9 1.457 365.805 -699.637 998.484 +10 1.006 466.74 -1073.6 1251.11 +11 1.452 327.166 -547.899 526.5 +12 1.01 462.75 -1053.63 1545.76 +13 1.416 359.159 -558.473 1146.38 +14 1.457 365.805 -699.637 998.484 +15 0.97 563.28 -1428.22 1902.12 + +Angle Coeffs # class2 + +1 107.66 39.641 -12.921 -2.4318 +2 110.77 41.453 -10.604 5.129 +3 112.67 39.516 -7.443 -9.5583 +4 123.145 55.5431 -17.2123 0.1348 +5 118.986 98.6813 -22.2485 10.3673 +6 123.145 55.5431 -17.2123 0.1348 +7 111.254 53.5303 -11.8454 -11.5405 +8 108.53 51.9747 -9.4851 -10.9985 +9 107.734 40.6099 -28.8121 0 +10 110.77 41.453 -10.604 5.129 +11 112.67 39.516 -7.443 -9.5583 +12 107.66 39.641 -12.921 -2.4318 +13 111.91 60.7147 -13.3366 -13.0785 +14 110.62 51.3137 -6.7198 -2.6003 +15 110.954 50.8652 -4.4522 -10.0298 +16 107.067 45.252 -7.5558 -9.512 +17 113.868 45.9271 -20.0824 0 +18 111.037 31.8958 -6.6942 -6.837 +19 116.94 37.5749 -8.6676 0 +20 117.961 37.4964 -8.1837 0 +21 114.302 42.6589 -10.5464 -9.3243 +22 108.937 57.401 2.9374 0 +23 107.734 40.6099 -28.8121 0 +24 116.926 39.4193 -10.9945 -8.7733 +25 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0.00000000 + 86 2 18.85000000 2.51147367 0.00000000 + 87 1 19.57500000 3.76721051 0.00000000 + 88 2 21.02500000 3.76721051 0.00000000 + 89 1 17.40000000 5.02294734 0.00000000 + 90 2 18.85000000 5.02294734 0.00000000 + 91 1 19.57500000 6.27868418 0.00000000 + 92 2 21.02500000 6.27868418 0.00000000 + 93 1 17.40000000 7.53442101 0.00000000 + 94 2 18.85000000 7.53442101 0.00000000 + 95 1 19.57500000 8.79015785 0.00000000 + 96 2 21.02500000 8.79015785 0.00000000 + 97 1 17.40000000 10.04589468 0.00000000 + 98 2 18.85000000 10.04589468 0.00000000 + 99 1 19.57500000 11.30163152 0.00000000 +100 2 21.02500000 11.30163152 0.00000000 diff --git a/examples/USER/misc/extep/in.extep-bn b/examples/USER/misc/extep/in.extep-bn new file mode 100644 index 0000000000..bb7ed0ea28 --- /dev/null +++ b/examples/USER/misc/extep/in.extep-bn @@ -0,0 +1,29 @@ +# Initialization +units metal +boundary p p p +atom_style atomic +processors * * 1 + +# System and atom definition +read_data BN.data # read lammps data file + +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +# Potential +pair_style extep +pair_coeff * * ../../../../potentials/BN.extep B N + +# Output +thermo 10 +thermo_style custom step time etotal pe temp lx ly lz pxx pyy pzz +thermo_modify line one format float %14.8g + +# Setup NPT MD run +timestep 0.0001 # ps +velocity all create 300.0 12345 +fix thermos all npt temp 300 300 1.0 x 0 0 1.0 y 0 0 1.0 +run 1000 diff --git a/examples/USER/misc/extep/log.23Oct17.extep-bn.g++.1 b/examples/USER/misc/extep/log.23Oct17.extep-bn.g++.1 new file mode 100644 index 0000000000..392e5c4f0e --- /dev/null +++ b/examples/USER/misc/extep/log.23Oct17.extep-bn.g++.1 @@ -0,0 +1,180 @@ +LAMMPS (23 Oct 2017) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style atomic +processors * * 1 + +# System and atom definition +read_data BN.data # read lammps data file + orthogonal box = (0 0 0) to (21.75 12.5574 50) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 100 atoms + +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +# Potential +pair_style extep +pair_coeff * * ../../../../potentials/BN.extep B N +Reading potential file ../../../../potentials/BN.extep with DATE: 2017-11-28 + +# Output +thermo 10 +thermo_style custom step time etotal pe temp lx ly lz pxx pyy pzz +thermo_modify line one format float %14.8g + +# Setup NPT MD run +timestep 0.0001 # ps +velocity all create 300.0 12345 +fix thermos all npt temp 300 300 1.0 x 0 0 1.0 y 0 0 1.0 +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.2 + ghost atom cutoff = 4.2 + binsize = 2.1, bins = 11 6 24 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair extep, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.97 | 2.97 | 2.97 Mbytes +Step Time TotEng PotEng Temp Lx Ly Lz Pxx Pyy Pzz + 0 0 -665.11189 -668.95092 300 21.75 12.557368 50 -1638.8315 -1636.7368 321.73163 + 10 0.001 -665.11194 -668.81065 289.03491 21.749944 12.557333 50 -1391.3771 -1841.1723 316.66669 + 20 0.002 -665.1121 -668.4273 259.06599 21.749789 12.557222 50 -1137.0171 -1980.5977 301.79466 + 30 0.003 -665.11237 -667.90117 217.93027 21.749552 12.557029 50 -912.51949 -2055.822 278.00774 + 40 0.004 -665.11278 -667.36471 175.97662 21.74925 12.556752 50 -755.38643 -2078.0669 246.62816 + 50 0.005 -665.11333 -666.94254 142.94321 21.748894 12.556389 50 -694.93153 -2062.1349 209.26356 + 60 0.006 -665.11405 -666.71476 125.08741 21.748487 12.55594 50 -744.6962 -2019.9093 167.70563 + 70 0.007 -665.11494 -666.69555 123.51632 21.748026 12.555408 50 -898.67863 -1956.2845 123.88845 + 80 0.008 -665.116 -666.83408 134.25892 21.7475 12.554796 50 -1132.5952 -1868.738 79.87581 + 90 0.009 -665.1172 -667.03647 149.98053 21.746893 12.554106 50 -1409.6896 -1750.4875 37.821017 + 100 0.01 -665.11853 -667.20002 162.65705 21.746185 12.553344 50 -1689.1599 -1595.9411 -0.14399002 + 110 0.011 -665.11997 -667.24752 166.25742 21.745356 12.552516 50 -1934.6334 -1406.3665 -32.091026 + 120 0.012 -665.12148 -667.15088 158.58671 21.744389 12.55163 50 -2120.4014 -1193.6117 -56.50543 + 130 0.013 -665.12306 -666.93754 141.7922 21.743271 12.550694 50 -2234.0841 -980.32815 -72.45885 + 140 0.014 -665.1247 -666.67903 121.4631 21.741993 12.549719 50 -2275.5656 -796.26701 -79.693692 + 150 0.015 -665.1264 -666.46562 104.65306 21.740553 12.54871 50 -2253.08 -671.5409 -78.603431 + 160 0.016 -665.1282 -666.37541 97.462619 21.738952 12.547674 50 -2178.0108 -628.83531 -70.130423 + 170 0.017 -665.13011 -666.44775 102.96665 21.737195 12.546611 50 -2060.2073 -677.02227 -55.623931 + 180 0.018 -665.13215 -666.67004 120.17784 21.735292 12.54552 50 -1905.36 -808.22824 -36.699042 + 190 0.019 -665.13431 -666.98201 144.38814 21.733253 12.544396 50 -1715.2526 -999.2481 -15.117617 + 200 0.02 -665.13656 -667.29591 168.74214 21.731091 12.543231 50 -1490.6934 -1216.735 7.3107732 + 210 0.021 -665.13885 -667.52511 186.47391 21.728823 12.542015 50 -1235.9283 -1424.4324 28.822782 + 220 0.022 -665.14112 -667.61153 193.0492 21.726467 12.540741 50 -962.70697 -1590.2885 47.801678 + 230 0.023 -665.14332 -667.54317 187.53534 21.724043 12.539402 50 -692.12856 -1691.6537 62.881768 + 240 0.024 -665.1454 -667.35665 172.79772 21.72157 12.537993 50 -453.02755 -1717.6064 73.041858 + 250 0.025 -665.14735 -667.12424 154.48373 21.719064 12.536514 50 -276.81709 -1668.3598 77.670868 + 260 0.026 -665.14918 -666.92939 139.11409 21.716539 12.534967 50 -190.03656 -1552.4049 76.59734 + 270 0.027 -665.15091 -666.83859 131.88391 21.714 12.533357 50 -206.85537 -1382.4915 70.085105 + 280 0.028 -665.15258 -666.87889 134.90214 21.711446 12.53169 50 -324.01795 -1171.7578 58.801327 + 290 0.029 -665.15421 -667.02881 146.49028 21.708869 12.529975 50 -520.0146 -931.26466 43.758636 + 300 0.03 -665.1558 -667.22646 161.81084 21.706255 12.528222 50 -758.87113 -669.74523 26.225956 + 310 0.031 -665.15734 -667.39183 174.61368 21.703587 12.526442 50 -997.42782 -395.56111 7.601897 + 320 0.032 -665.15878 -667.45546 179.47345 21.700849 12.524646 50 -1193.9402 -119.86797 -10.744258 + 330 0.033 -665.16008 -667.38312 173.71901 21.698026 12.522846 50 -1315.6446 140.7451 -27.638433 + 340 0.034 -665.16118 -667.18792 158.37888 21.695112 12.521051 50 -1343.5396 363.95099 -42.231049 + 350 0.035 -665.16207 -666.92571 137.81938 21.692103 12.519271 50 -1273.6625 524.73453 -54.046178 + 360 0.036 -665.16274 -666.67543 118.20885 21.689004 12.517514 50 -1115.1514 601.37143 -62.932702 + 370 0.037 -665.1632 -666.5115 105.36258 21.685827 12.515781 50 -886.11568 582.42087 -68.942158 + 380 0.038 -665.16348 -666.47849 102.76116 21.682589 12.514072 50 -608.71321 472.04732 -72.193259 + 390 0.039 -665.1636 -666.57728 110.47178 21.679308 12.512382 50 -304.85697 291.41908 -72.787214 + 400 0.04 -665.16356 -666.76741 125.33244 21.676006 12.510704 50 6.3732307 75.407852 -70.806087 + 410 0.041 -665.16336 -666.98363 142.24457 21.672705 12.50903 50 309.23046 -134.40319 -66.378966 + 420 0.042 -665.16298 -667.15939 156.00935 21.669426 12.507351 50 590.16982 -298.16702 -59.767469 + 430 0.043 -665.16239 -667.24843 163.01313 21.66619 12.50566 50 836.19535 -385.22443 -51.420249 + 440 0.044 -665.16157 -667.23746 162.2204 21.663014 12.503955 50 1033.943 -378.7816 -41.969885 + 450 0.045 -665.1605 -667.14707 155.24066 21.659911 12.502234 50 1170.3399 -277.11556 -32.175503 + 460 0.046 -665.15917 -667.0218 145.55489 21.656891 12.500503 50 1234.9026 -91.620499 -22.833423 + 470 0.047 -665.15761 -666.91366 137.22578 21.65396 12.498768 50 1222.9519 157.31306 -14.680548 + 480 0.048 -665.15585 -666.86462 133.53159 21.651114 12.497041 50 1138.5551 445.2926 -8.3071781 + 490 0.049 -665.15393 -666.89359 135.9458 21.64835 12.495333 50 996.00682 748.51842 -4.0872169 + 500 0.05 -665.15188 -666.99142 143.75058 21.645657 12.493655 50 819.08561 1046.9785 -2.1306918 + 510 0.051 -665.14975 -667.12519 154.36991 21.643022 12.49202 50 637.99022 1325.7112 -2.2650822 + 520 0.052 -665.14756 -667.25 164.29491 21.640432 12.49044 50 484.54509 1574.1916 -4.0528391 + 530 0.053 -665.14531 -667.32459 170.29969 21.637878 12.488923 50 386.77357 1784.4858 -6.8479114 + 540 0.054 -665.143 -667.32552 170.55254 21.635352 12.48748 50 364.14599 1949.2189 -9.8841824 + 550 0.055 -665.14064 -667.25527 165.24765 21.632853 12.486117 50 424.6565 2060.4607 -12.37851 + 560 0.056 -665.13822 -667.14127 156.52756 21.630385 12.484837 50 564.3912 2110.2547 -13.62742 + 570 0.057 -665.13576 -667.0259 147.70502 21.627958 12.483643 50 769.54354 2092.8157 -13.082914 + 580 0.058 -665.13327 -666.95107 142.05154 21.625586 12.482535 50 1020.1218 2007.6508 -10.405617 + 590 0.059 -665.13079 -666.94279 141.59877 21.623287 12.481508 50 1294.1274 1862.3568 -5.5031153 + 600 0.06 -665.12832 -667.00189 146.40928 21.621079 12.480557 50 1570.9478 1673.8456 1.4410957 + 610 0.061 -665.12591 -667.10417 154.59072 21.618982 12.479674 50 1833.1388 1467.2639 9.9561573 + 620 0.062 -665.12355 -667.20973 163.02368 21.617015 12.478851 50 2066.4951 1272.6732 19.310607 + 630 0.063 -665.12128 -667.27744 168.49239 21.615193 12.47808 50 2259.0193 1120.2758 28.59477 + 640 0.064 -665.11911 -667.27898 168.7823 21.613531 12.477355 50 2399.792 1035.3525 36.8539 + 650 0.065 -665.11707 -667.20773 163.37438 21.612037 12.476673 50 2478.6675 1034.0481 43.239368 + 660 0.066 -665.11518 -667.0802 153.55598 21.610718 12.476033 50 2487.2505 1120.8274 47.131883 + 670 0.067 -665.11345 -666.93026 141.97434 21.609573 12.475439 50 2420.9786 1288.0136 48.201717 + 680 0.068 -665.11191 -666.79864 131.80955 21.608598 12.474897 50 2281.6131 1517.4002 46.399066 + 690 0.069 -665.11056 -666.72065 125.82027 21.607784 12.474418 50 2079.2055 1783.5346 41.895586 + 700 0.07 -665.10941 -666.71578 125.5291 21.607116 12.474011 50 1832.7039 2057.9076 35.011051 + 710 0.071 -665.10848 -666.78203 130.77932 21.606577 12.473687 50 1568.7275 2313.0601 26.153491 + 720 0.072 -665.10776 -666.89681 139.80468 21.606148 12.473458 50 1318.5189 2525.6808 15.783637 + 730 0.073 -665.10727 -667.0243 149.80574 21.605812 12.47333 50 1113.5537 2678.1859 4.3967762 + 740 0.074 -665.10701 -667.12698 157.85016 21.605555 12.473311 50 980.633 2758.9123 -7.4930622 + 750 0.075 -665.10697 -667.17729 161.78497 21.605368 12.473404 50 937.45086 2761.5936 -19.376492 + 760 0.076 -665.10714 -667.1654 160.84249 21.605247 12.473609 50 989.5724 2684.9256 -30.776106 + 770 0.077 -665.1075 -667.10061 155.75086 21.605196 12.473922 50 1129.4775 2532.7048 -41.263677 + 780 0.078 -665.10803 -667.00654 148.35835 21.605226 12.474338 50 1337.8663 2314.4556 -50.455407 + 790 0.079 -665.10869 -666.91242 140.9515 21.605349 12.474848 50 1586.9099 2045.9808 -57.988114 + 800 0.08 -665.10946 -666.84375 135.52533 21.605585 12.475441 50 1844.7038 1749.1281 -63.495405 + 810 0.081 -665.11032 -666.81538 133.24173 21.60595 12.476105 50 2079.9601 1450.3113 -66.60795 + 820 0.082 -665.11127 -666.82877 134.21424 21.606461 12.476828 50 2266.0059 1177.7937 -66.990929 + 830 0.083 -665.1123 -666.87353 137.6312 21.607131 12.477599 50 2383.4351 958.19752 -64.411861 + 840 0.084 -665.11343 -666.93214 142.12323 21.607968 12.478409 50 2421.1969 812.91475 -58.816538 + 850 0.085 -665.11467 -666.98597 146.2321 21.608975 12.479253 50 2376.3483 755.06052 -50.389393 + 860 0.086 -665.11603 -667.02075 148.84448 21.610149 12.480128 50 2252.9811 787.43069 -39.585062 + 870 0.087 -665.1175 -667.03045 149.48743 21.611481 12.481034 50 2060.884 901.76342 -27.129117 + 880 0.088 -665.11907 -667.01838 148.42091 21.612958 12.481978 50 1814.3354 1079.4855 -13.988401 + 890 0.089 -665.12073 -666.99552 146.50471 21.614562 12.482966 50 1531.1565 1293.9709 -1.305884 + 900 0.09 -665.12247 -666.97639 144.87389 21.616275 12.484007 50 1231.9005 1514.0741 9.7083525 + 910 0.091 -665.12426 -666.97371 144.52455 21.618074 12.485109 50 938.90089 1708.364 17.929974 + 920 0.092 -665.12609 -666.99389 145.95889 21.61994 12.486281 50 674.90767 1849.2415 22.497207 + 930 0.093 -665.12794 -667.03498 149.02559 21.621853 12.487528 50 461.18604 1916.1468 22.971745 + 940 0.094 -665.12977 -667.08777 153.00718 21.6238 12.488852 50 315.19601 1897.3867 19.43758 + 950 0.095 -665.13156 -667.13925 156.8903 21.62577 12.490254 50 248.20946 1790.5667 12.504818 + 960 0.096 -665.13326 -667.17668 159.68273 21.627757 12.491728 50 263.35912 1601.9528 3.2123256 + 970 0.097 -665.13485 -667.19079 160.6611 21.629764 12.493267 50 354.58496 1345.1489 -7.1487162 + 980 0.098 -665.13628 -667.17758 159.5175 21.631796 12.494862 50 506.7626 1039.346 -17.249179 + 990 0.099 -665.13753 -667.13942 156.43758 21.633864 12.496499 50 697.06054 707.26671 -25.92737 + 1000 0.1 -665.13859 -667.0853 152.12472 21.635982 12.498164 50 897.38498 372.94791 -32.344697 +Loop time of 0.463574 on 1 procs for 1000 steps with 100 atoms + +Performance: 18.638 ns/day, 1.288 hours/ns, 2157.152 timesteps/s +99.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.44776 | 0.44776 | 0.44776 | 0.0 | 96.59 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0023057 | 0.0023057 | 0.0023057 | 0.0 | 0.50 +Output | 0.0015752 | 0.0015752 | 0.0015752 | 0.0 | 0.34 +Modify | 0.010602 | 0.010602 | 0.010602 | 0.0 | 2.29 +Other | | 0.001331 | | | 0.29 + +Nlocal: 100 ave 100 max 100 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 360 ave 360 max 360 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1800 ave 1800 max 1800 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1800 +Ave neighs/atom = 18 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/USER/misc/extep/log.23Oct17.extep-bn.g++.4 b/examples/USER/misc/extep/log.23Oct17.extep-bn.g++.4 new file mode 100644 index 0000000000..c5c9236649 --- /dev/null +++ b/examples/USER/misc/extep/log.23Oct17.extep-bn.g++.4 @@ -0,0 +1,180 @@ +LAMMPS (23 Oct 2017) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style atomic +processors * * 1 + +# System and atom definition +read_data BN.data # read lammps data file + orthogonal box = (0 0 0) to (21.75 12.5574 50) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 100 atoms + +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +# Potential +pair_style extep +pair_coeff * * ../../../../potentials/BN.extep B N +Reading potential file ../../../../potentials/BN.extep with DATE: 2017-11-28 + +# Output +thermo 10 +thermo_style custom step time etotal pe temp lx ly lz pxx pyy pzz +thermo_modify line one format float %14.8g + +# Setup NPT MD run +timestep 0.0001 # ps +velocity all create 300.0 12345 +fix thermos all npt temp 300 300 1.0 x 0 0 1.0 y 0 0 1.0 +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.2 + ghost atom cutoff = 4.2 + binsize = 2.1, bins = 11 6 24 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair extep, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.943 | 2.943 | 2.943 Mbytes +Step Time TotEng PotEng Temp Lx Ly Lz Pxx Pyy Pzz + 0 0 -665.11189 -668.95092 300 21.75 12.557368 50 -1638.8315 -1636.7368 321.73163 + 10 0.001 -665.11194 -668.81065 289.03491 21.749944 12.557333 50 -1391.3771 -1841.1723 316.66669 + 20 0.002 -665.1121 -668.4273 259.06599 21.749789 12.557222 50 -1137.0171 -1980.5977 301.79466 + 30 0.003 -665.11237 -667.90117 217.93027 21.749552 12.557029 50 -912.51949 -2055.822 278.00774 + 40 0.004 -665.11278 -667.36471 175.97662 21.74925 12.556752 50 -755.38643 -2078.0669 246.62816 + 50 0.005 -665.11333 -666.94254 142.94321 21.748894 12.556389 50 -694.93153 -2062.1349 209.26356 + 60 0.006 -665.11405 -666.71476 125.08741 21.748487 12.55594 50 -744.6962 -2019.9093 167.70563 + 70 0.007 -665.11494 -666.69555 123.51632 21.748026 12.555408 50 -898.67863 -1956.2845 123.88845 + 80 0.008 -665.116 -666.83408 134.25892 21.7475 12.554796 50 -1132.5952 -1868.738 79.87581 + 90 0.009 -665.1172 -667.03647 149.98053 21.746893 12.554106 50 -1409.6896 -1750.4875 37.821017 + 100 0.01 -665.11853 -667.20002 162.65705 21.746185 12.553344 50 -1689.1599 -1595.9411 -0.14399002 + 110 0.011 -665.11997 -667.24752 166.25742 21.745356 12.552516 50 -1934.6334 -1406.3665 -32.091026 + 120 0.012 -665.12148 -667.15088 158.58671 21.744389 12.55163 50 -2120.4014 -1193.6117 -56.50543 + 130 0.013 -665.12306 -666.93754 141.7922 21.743271 12.550694 50 -2234.0841 -980.32815 -72.45885 + 140 0.014 -665.1247 -666.67903 121.4631 21.741993 12.549719 50 -2275.5656 -796.26701 -79.693692 + 150 0.015 -665.1264 -666.46562 104.65306 21.740553 12.54871 50 -2253.08 -671.5409 -78.603431 + 160 0.016 -665.1282 -666.37541 97.462619 21.738952 12.547674 50 -2178.0108 -628.83531 -70.130423 + 170 0.017 -665.13011 -666.44775 102.96665 21.737195 12.546611 50 -2060.2073 -677.02227 -55.623931 + 180 0.018 -665.13215 -666.67004 120.17784 21.735292 12.54552 50 -1905.36 -808.22824 -36.699042 + 190 0.019 -665.13431 -666.98201 144.38814 21.733253 12.544396 50 -1715.2526 -999.2481 -15.117617 + 200 0.02 -665.13656 -667.29591 168.74214 21.731091 12.543231 50 -1490.6934 -1216.735 7.3107732 + 210 0.021 -665.13885 -667.52511 186.47391 21.728823 12.542015 50 -1235.9283 -1424.4324 28.822782 + 220 0.022 -665.14112 -667.61153 193.0492 21.726467 12.540741 50 -962.70697 -1590.2885 47.801678 + 230 0.023 -665.14332 -667.54317 187.53534 21.724043 12.539402 50 -692.12856 -1691.6537 62.881768 + 240 0.024 -665.1454 -667.35665 172.79772 21.72157 12.537993 50 -453.02755 -1717.6064 73.041858 + 250 0.025 -665.14735 -667.12424 154.48373 21.719064 12.536514 50 -276.81709 -1668.3598 77.670868 + 260 0.026 -665.14918 -666.92939 139.11409 21.716539 12.534967 50 -190.03656 -1552.4049 76.59734 + 270 0.027 -665.15091 -666.83859 131.88391 21.714 12.533357 50 -206.85537 -1382.4915 70.085105 + 280 0.028 -665.15258 -666.87889 134.90214 21.711446 12.53169 50 -324.01795 -1171.7578 58.801327 + 290 0.029 -665.15421 -667.02881 146.49028 21.708869 12.529975 50 -520.0146 -931.26466 43.758636 + 300 0.03 -665.1558 -667.22646 161.81084 21.706255 12.528222 50 -758.87113 -669.74523 26.225956 + 310 0.031 -665.15734 -667.39183 174.61368 21.703587 12.526442 50 -997.42782 -395.56111 7.601897 + 320 0.032 -665.15878 -667.45546 179.47345 21.700849 12.524646 50 -1193.9402 -119.86797 -10.744258 + 330 0.033 -665.16008 -667.38312 173.71901 21.698026 12.522846 50 -1315.6446 140.7451 -27.638433 + 340 0.034 -665.16118 -667.18792 158.37888 21.695112 12.521051 50 -1343.5396 363.95099 -42.231049 + 350 0.035 -665.16207 -666.92571 137.81938 21.692103 12.519271 50 -1273.6625 524.73453 -54.046178 + 360 0.036 -665.16274 -666.67543 118.20885 21.689004 12.517514 50 -1115.1514 601.37143 -62.932702 + 370 0.037 -665.1632 -666.5115 105.36258 21.685827 12.515781 50 -886.11568 582.42087 -68.942158 + 380 0.038 -665.16348 -666.47849 102.76116 21.682589 12.514072 50 -608.71321 472.04732 -72.193259 + 390 0.039 -665.1636 -666.57728 110.47178 21.679308 12.512382 50 -304.85697 291.41908 -72.787214 + 400 0.04 -665.16356 -666.76741 125.33244 21.676006 12.510704 50 6.3732307 75.407852 -70.806087 + 410 0.041 -665.16336 -666.98363 142.24457 21.672705 12.50903 50 309.23046 -134.40319 -66.378966 + 420 0.042 -665.16298 -667.15939 156.00935 21.669426 12.507351 50 590.16982 -298.16702 -59.767469 + 430 0.043 -665.16239 -667.24843 163.01313 21.66619 12.50566 50 836.19535 -385.22443 -51.420249 + 440 0.044 -665.16157 -667.23746 162.2204 21.663014 12.503955 50 1033.943 -378.7816 -41.969885 + 450 0.045 -665.1605 -667.14707 155.24066 21.659911 12.502234 50 1170.3399 -277.11556 -32.175503 + 460 0.046 -665.15917 -667.0218 145.55489 21.656891 12.500503 50 1234.9026 -91.620499 -22.833423 + 470 0.047 -665.15761 -666.91366 137.22578 21.65396 12.498768 50 1222.9519 157.31306 -14.680548 + 480 0.048 -665.15585 -666.86462 133.53159 21.651114 12.497041 50 1138.5551 445.2926 -8.3071781 + 490 0.049 -665.15393 -666.89359 135.9458 21.64835 12.495333 50 996.00682 748.51842 -4.0872169 + 500 0.05 -665.15188 -666.99142 143.75058 21.645657 12.493655 50 819.08561 1046.9785 -2.1306918 + 510 0.051 -665.14975 -667.12519 154.36991 21.643022 12.49202 50 637.99022 1325.7112 -2.2650822 + 520 0.052 -665.14756 -667.25 164.29491 21.640432 12.49044 50 484.54509 1574.1916 -4.0528391 + 530 0.053 -665.14531 -667.32459 170.29969 21.637878 12.488923 50 386.77357 1784.4858 -6.8479114 + 540 0.054 -665.143 -667.32552 170.55254 21.635352 12.48748 50 364.14599 1949.2189 -9.8841824 + 550 0.055 -665.14064 -667.25527 165.24765 21.632853 12.486117 50 424.6565 2060.4607 -12.37851 + 560 0.056 -665.13822 -667.14127 156.52756 21.630385 12.484837 50 564.3912 2110.2547 -13.62742 + 570 0.057 -665.13576 -667.0259 147.70502 21.627958 12.483643 50 769.54354 2092.8157 -13.082914 + 580 0.058 -665.13327 -666.95107 142.05154 21.625586 12.482535 50 1020.1218 2007.6508 -10.405617 + 590 0.059 -665.13079 -666.94279 141.59877 21.623287 12.481508 50 1294.1274 1862.3568 -5.5031153 + 600 0.06 -665.12832 -667.00189 146.40928 21.621079 12.480557 50 1570.9478 1673.8456 1.4410957 + 610 0.061 -665.12591 -667.10417 154.59072 21.618982 12.479674 50 1833.1388 1467.2639 9.9561573 + 620 0.062 -665.12355 -667.20973 163.02368 21.617015 12.478851 50 2066.4951 1272.6732 19.310607 + 630 0.063 -665.12128 -667.27744 168.49239 21.615193 12.47808 50 2259.0193 1120.2758 28.59477 + 640 0.064 -665.11911 -667.27898 168.7823 21.613531 12.477355 50 2399.792 1035.3525 36.8539 + 650 0.065 -665.11707 -667.20773 163.37438 21.612037 12.476673 50 2478.6675 1034.0481 43.239368 + 660 0.066 -665.11518 -667.0802 153.55598 21.610718 12.476033 50 2487.2505 1120.8274 47.131883 + 670 0.067 -665.11345 -666.93026 141.97434 21.609573 12.475439 50 2420.9786 1288.0136 48.201717 + 680 0.068 -665.11191 -666.79864 131.80955 21.608598 12.474897 50 2281.6131 1517.4002 46.399066 + 690 0.069 -665.11056 -666.72065 125.82027 21.607784 12.474418 50 2079.2055 1783.5346 41.895586 + 700 0.07 -665.10941 -666.71578 125.5291 21.607116 12.474011 50 1832.7039 2057.9076 35.011051 + 710 0.071 -665.10848 -666.78203 130.77932 21.606577 12.473687 50 1568.7275 2313.0601 26.153491 + 720 0.072 -665.10776 -666.89681 139.80468 21.606148 12.473458 50 1318.5189 2525.6808 15.783637 + 730 0.073 -665.10727 -667.0243 149.80574 21.605812 12.47333 50 1113.5537 2678.1859 4.3967762 + 740 0.074 -665.10701 -667.12698 157.85016 21.605555 12.473311 50 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| 2.7 | 12.24 +Output | 0.0023892 | 0.0025101 | 0.0028272 | 0.4 | 1.44 +Modify | 0.01733 | 0.018302 | 0.018958 | 0.5 | 10.49 +Other | | 0.003995 | | | 2.29 + +Nlocal: 25 ave 26 max 24 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 179 ave 180 max 178 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 450 ave 468 max 432 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 1800 +Ave neighs/atom = 18 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/USER/misc/ilp_graphene_hbn/BNC.tersoff b/examples/USER/misc/ilp_graphene_hbn/BNC.tersoff new file mode 120000 index 0000000000..a85156c694 --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/BNC.tersoff @@ -0,0 +1 @@ +../../../../potentials/BNC.tersoff \ No newline at end of file diff --git a/examples/USER/misc/ilp_graphene_hbn/BNCH-old.ILP b/examples/USER/misc/ilp_graphene_hbn/BNCH-old.ILP new file mode 120000 index 0000000000..faee85f247 --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/BNCH-old.ILP @@ -0,0 +1 @@ +../../../../potentials/BNCH-old.ILP \ No newline at end of file diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/BNCH-old.ILP b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/BNCH-old.ILP new file mode 120000 index 0000000000..9a3bc96225 --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/BNCH-old.ILP @@ -0,0 +1 @@ +../../../../../potentials/BNCH-old.ILP \ No newline at end of file diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/Bi_gr_AB_stack_2L_noH_300K.data b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/Bi_gr_AB_stack_2L_noH_300K.data new file mode 100644 index 0000000000..be91806549 --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/Bi_gr_AB_stack_2L_noH_300K.data @@ -0,0 +1,2739 @@ +LAMMPS data file via write_data, version 23 Oct 2017, timestep = 1000000 + +1360 atoms +2 atom types + 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b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/in.bilayer-graphene @@ -0,0 +1,61 @@ +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use 2 atom types so that inter- and intra-layer +# interactions can be specified separately +# read lammps data file +read_data Bi_gr_AB_stack_2L_noH_300K.data +mass 1 12.0107 # carbon mass (g/mole) | membrane +mass 2 12.0107 # carbon mass (g/mole) | adsorbate +# Separate atom groups +group membrane type 1 +group adsorbate type 2 + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo ilp/graphene/hbn 16.0 +#################################################################### +pair_coeff * * rebo CH.airebo NULL C # chemical +pair_coeff * * ilp/graphene/hbn BNCH-old.ILP C C # long range +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +# calculate the COM +variable adsxcom equal xcm(adsorbate,x) +variable adsycom equal xcm(adsorbate,y) +variable adszcom equal xcm(adsorbate,z) +variable adsvxcom equal vcm(adsorbate,x) +variable adsvycom equal vcm(adsorbate,y) +variable adsvzcom equal vcm(adsorbate,z) + +#### Simulation settings #### +timestep 0.001 +#velocity adsorbate create 300.0 12345 +fix subf membrane setforce 0.0 0.0 0.0 +fix thermostat all nve + +compute 0 all pair rebo +compute 1 all pair ilp/graphene/hbn +variable REBO equal c_0 +variable ILP equal c_1 + +############################ + +# Output +thermo 100 +thermo_style custom step etotal pe ke v_REBO v_ILP temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom +thermo_modify line one format float %.10f +thermo_modify flush yes norm no lost warn + +#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu +#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes + +###### Run molecular dynamics ###### +run 1000 diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.16Mar18.bilayer-graphene.g++.1 b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.16Mar18.bilayer-graphene.g++.1 new file mode 100644 index 0000000000..b93108646e --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.16Mar18.bilayer-graphene.g++.1 @@ -0,0 +1,137 @@ +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use 2 atom types so that inter- and intra-layer +# interactions can be specified separately +# read lammps data file +read_data Bi_gr_AB_stack_2L_noH_300K.data + orthogonal box = (0 0 0) to (42.6 41.8117 100) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1360 atoms + reading velocities ... + 1360 velocities + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors +mass 1 12.0107 # carbon mass (g/mole) | membrane +mass 2 12.0107 # carbon mass (g/mole) | adsorbate +# Separate atom groups +group membrane type 1 +680 atoms in group membrane +group adsorbate type 2 +680 atoms in group adsorbate + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo ilp/graphene/hbn 16.0 +#################################################################### +pair_coeff * * rebo CH.airebo NULL C # chemical +Reading potential file CH.airebo with DATE: 2011-10-25 +pair_coeff * * ilp/graphene/hbn BNCH-old.ILP C C # long range +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +# calculate the COM +variable adsxcom equal xcm(adsorbate,x) +variable adsycom equal xcm(adsorbate,y) +variable adszcom equal xcm(adsorbate,z) +variable adsvxcom equal vcm(adsorbate,x) +variable adsvycom equal vcm(adsorbate,y) +variable adsvzcom equal vcm(adsorbate,z) + +#### Simulation settings #### +timestep 0.001 +#velocity adsorbate create 300.0 12345 +fix subf membrane setforce 0.0 0.0 0.0 +fix thermostat all nve + +compute 0 all pair rebo +compute 1 all pair ilp/graphene/hbn +variable REBO equal c_0 +variable ILP equal c_1 + +############################ + +# Output +thermo 100 +thermo_style custom step etotal pe ke v_REBO v_ILP temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom +thermo_modify line one format float %.10f +thermo_modify flush yes norm no lost warn + +#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu +#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes + +###### Run molecular dynamics ###### +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list 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16.4245438109 -5012.7276250747 -33.0843251481 93.4994853617 22.0202931358 20.2926890775 3.3883512918 0.0180268639 0.0596894423 -0.6964675465 + 300 -5029.3851410393 -5044.9928147367 15.6076736974 -5012.1131531405 -32.8796615962 88.8493144891 22.0216852689 20.2985091183 3.3368274018 0.0093519893 0.0546775051 -0.2110676539 + 400 -5029.3900102082 -5045.6706717598 16.2806615516 -5012.7330095297 -32.9376622301 92.6804113372 22.0220931529 20.3035219616 3.3560233852 -0.0015365116 0.0454268927 0.5478139709 + 500 -5029.3985510533 -5046.0433160610 16.6447650078 -5013.0924334585 -32.9508826025 94.7531316612 22.0214795944 20.3074656871 3.4232399722 -0.0107212024 0.0332249366 0.6595923534 + 600 -5029.3929936746 -5045.4367231195 16.0437294449 -5012.7046931021 -32.7320300174 91.3316353653 22.0200027176 20.3101652565 3.4651727438 -0.0178110391 0.0210056002 0.1144372537 + 700 -5029.3934435811 -5045.6074608403 16.2140172592 -5012.7886962164 -32.8187646239 92.3010274644 22.0178838793 20.3116257077 3.4432436715 -0.0242636237 0.0078323424 -0.5162836955 + 800 -5029.3892931255 -5046.2270462380 16.8377531124 -5013.2383770824 -32.9886691555 95.8517489911 22.0151485191 20.3116305041 3.3780520461 -0.0302821178 -0.0083184719 -0.6710801515 + 900 -5029.3930414672 -5046.0272003818 16.6341589146 -5013.2317798384 -32.7954205434 94.6927546874 22.0119224940 20.3099187654 3.3350551183 -0.0341747588 -0.0256858066 -0.0799872839 + 1000 -5029.3908907831 -5045.6437703691 16.2528795861 -5012.6800867885 -32.9636835807 92.5222578135 22.0084902521 20.3065746721 3.3658243730 -0.0336536245 -0.0406018547 0.6191660974 +Loop time of 137.46 on 1 procs for 1000 steps with 1360 atoms + +Performance: 0.629 ns/day, 38.183 hours/ns, 7.275 timesteps/s +95.1% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 137.33 | 137.33 | 137.33 | 0.0 | 99.90 +Bond | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.067907 | 0.067907 | 0.067907 | 0.0 | 0.05 +Output | 0.0016029 | 0.0016029 | 0.0016029 | 0.0 | 0.00 +Modify | 0.036542 | 0.036542 | 0.036542 | 0.0 | 0.03 +Other | | 0.02574 | | | 0.02 + +Nlocal: 1360 ave 1360 max 1360 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7964 ave 7964 max 7964 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 265206 ave 265206 max 265206 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 265206 +Ave neighs/atom = 195.004 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:02:17 diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.16Mar18.bilayer-graphene.g++.4 b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.16Mar18.bilayer-graphene.g++.4 new file mode 100644 index 0000000000..6e28672714 --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.16Mar18.bilayer-graphene.g++.4 @@ -0,0 +1,137 @@ +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use 2 atom types so that inter- and intra-layer +# interactions can be specified separately +# read lammps data file +read_data Bi_gr_AB_stack_2L_noH_300K.data + orthogonal box = (0 0 0) to (42.6 41.8117 100) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 1360 atoms + reading velocities ... + 1360 velocities + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors +mass 1 12.0107 # carbon mass (g/mole) | membrane +mass 2 12.0107 # carbon mass (g/mole) | adsorbate +# Separate atom groups +group membrane type 1 +680 atoms in group membrane +group adsorbate type 2 +680 atoms in group adsorbate + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo ilp/graphene/hbn 16.0 +#################################################################### +pair_coeff * * rebo CH.airebo NULL C # chemical +Reading potential file CH.airebo with DATE: 2011-10-25 +pair_coeff * * ilp/graphene/hbn BNCH-old.ILP C C # long range +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +# calculate the COM +variable adsxcom equal xcm(adsorbate,x) +variable adsycom equal xcm(adsorbate,y) +variable adszcom equal xcm(adsorbate,z) +variable adsvxcom equal vcm(adsorbate,x) +variable adsvycom equal vcm(adsorbate,y) +variable adsvzcom equal vcm(adsorbate,z) + +#### Simulation settings #### +timestep 0.001 +#velocity adsorbate create 300.0 12345 +fix subf membrane setforce 0.0 0.0 0.0 +fix thermostat all nve + +compute 0 all pair rebo +compute 1 all pair ilp/graphene/hbn +variable REBO equal c_0 +variable ILP equal c_1 + +############################ + +# Output +thermo 100 +thermo_style custom step etotal pe ke v_REBO v_ILP temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom +thermo_modify line one format float %.10f +thermo_modify flush yes norm no lost warn + +#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu +#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes + +###### Run molecular dynamics ###### +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 5 5 12 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair rebo, perpetual, skip from (2) + attributes: full, newton on, ghost + pair build: skip/ghost + stencil: none + bin: none + (2) pair ilp/graphene/hbn, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 11.13 | 11.13 | 11.13 Mbytes +Step TotEng PotEng KinEng v_REBO v_ILP Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom + 0 -5029.3801131277 -5044.0700799791 14.6899668514 -5011.2636297759 -32.8064502032 83.6251135127 22.0155657205 20.2812150219 3.4623630945 0.0282287195 0.0535565745 0.2193320108 + 100 -5029.3895815657 -5045.3201249690 15.9305434033 -5012.4897058028 -32.8304191662 90.6873047362 22.0181751545 20.2867946176 3.4502536831 0.0239131349 0.0576557373 -0.4387830564 + 200 -5029.3874064119 -5045.8119502228 16.4245438109 -5012.7276250747 -33.0843251481 93.4994853617 22.0202931358 20.2926890775 3.3883512918 0.0180268639 0.0596894423 -0.6964675465 + 300 -5029.3851410393 -5044.9928147367 15.6076736974 -5012.1131531405 -32.8796615962 88.8493144891 22.0216852689 20.2985091183 3.3368274018 0.0093519893 0.0546775051 -0.2110676539 + 400 -5029.3900102082 -5045.6706717598 16.2806615516 -5012.7330095297 -32.9376622301 92.6804113371 22.0220931529 20.3035219616 3.3560233852 -0.0015365116 0.0454268927 0.5478139709 + 500 -5029.3985510533 -5046.0433160611 16.6447650078 -5013.0924334585 -32.9508826025 94.7531316612 22.0214795944 20.3074656871 3.4232399722 -0.0107212024 0.0332249366 0.6595923534 + 600 -5029.3929936746 -5045.4367231195 16.0437294449 -5012.7046931021 -32.7320300174 91.3316353653 22.0200027176 20.3101652565 3.4651727438 -0.0178110391 0.0210056002 0.1144372537 + 700 -5029.3934435811 -5045.6074608403 16.2140172592 -5012.7886962164 -32.8187646239 92.3010274643 22.0178838793 20.3116257077 3.4432436715 -0.0242636237 0.0078323424 -0.5162836955 + 800 -5029.3892931255 -5046.2270462380 16.8377531124 -5013.2383770824 -32.9886691555 95.8517489911 22.0151485191 20.3116305041 3.3780520461 -0.0302821178 -0.0083184719 -0.6710801515 + 900 -5029.3930414671 -5046.0272003818 16.6341589146 -5013.2317798384 -32.7954205434 94.6927546874 22.0119224940 20.3099187654 3.3350551183 -0.0341747588 -0.0256858066 -0.0799872839 + 1000 -5029.3908907831 -5045.6437703692 16.2528795861 -5012.6800867885 -32.9636835807 92.5222578135 22.0084902521 20.3065746721 3.3658243730 -0.0336536245 -0.0406018547 0.6191660974 +Loop time of 36.0917 on 4 procs for 1000 steps with 1360 atoms + +Performance: 2.394 ns/day, 10.025 hours/ns, 27.707 timesteps/s +97.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 33.204 | 34.289 | 35.893 | 17.3 | 95.01 +Bond | 0.00038719 | 0.00065947 | 0.00097609 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.1539 | 1.7595 | 2.8464 | 76.7 | 4.88 +Output | 0.0013447 | 0.0014529 | 0.0016887 | 0.4 | 0.00 +Modify | 0.010811 | 0.012037 | 0.013764 | 1.0 | 0.03 +Other | | 0.0287 | | | 0.08 + +Nlocal: 340 ave 344 max 334 min +Histogram: 1 0 0 0 0 0 1 0 1 1 +Nghost: 4628 ave 4634 max 4624 min +Histogram: 1 0 1 0 1 0 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 66301.5 ave 67860 max 63963 min +Histogram: 1 0 0 0 0 0 1 0 1 1 + +Total # of neighbors = 265206 +Ave neighs/atom = 195.004 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:36 diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNC.tersoff b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNC.tersoff new file mode 120000 index 0000000000..0c35f80da1 --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNC.tersoff @@ -0,0 +1 @@ +../../../../../potentials/BNC.tersoff \ No newline at end of file diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNCH-old.ILP b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNCH-old.ILP new file mode 120000 index 0000000000..9a3bc96225 --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNCH-old.ILP @@ -0,0 +1 @@ +../../../../../potentials/BNCH-old.ILP \ No newline at end of file diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/CH.airebo b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/CH.airebo new file mode 120000 index 0000000000..5d070dd3a4 --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/CH.airebo @@ -0,0 +1 @@ +../../../../../potentials/CH.airebo \ No newline at end of file diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/gr_hBN_Cstack_2L_noH.data b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/gr_hBN_Cstack_2L_noH.data new file mode 100644 index 0000000000..a918a71abe --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/gr_hBN_Cstack_2L_noH.data @@ -0,0 +1,1452 @@ + Generate Bi-layer graphene + + 1440 atoms + + 3 atom types + + 0.000000000000000 44.582999999999998 xlo xhi + 0.000000000000000 42.899999999999999 ylo yhi + 0.000000000000000 100.000000000000000 zlo zhi + + Atoms + + 1 1 1 0.420000000000000 1.238416327411747 0.000000000000000 0.000000000000000 + 2 1 2 -0.420000000000000 0.000000000000000 0.715000000000000 0.000000000000000 + 3 1 1 0.420000000000000 0.000000000000000 2.145000000000000 0.000000000000000 + 4 1 2 -0.420000000000000 1.238416327411747 2.860000000000000 0.000000000000000 + 5 1 1 0.420000000000000 1.238416327411747 4.290000000000000 0.000000000000000 + 6 1 2 -0.420000000000000 0.000000000000000 5.005000000000000 0.000000000000000 + 7 1 1 0.420000000000000 0.000000000000000 6.435000000000000 0.000000000000000 + 8 1 2 -0.420000000000000 1.238416327411747 7.150000000000000 0.000000000000000 + 9 1 1 0.420000000000000 1.238416327411747 8.580000000000000 0.000000000000000 + 10 1 2 -0.420000000000000 0.000000000000000 9.295000000000000 0.000000000000000 + 11 1 1 0.420000000000000 0.000000000000000 10.725000000000000 0.000000000000000 + 12 1 2 -0.420000000000000 1.238416327411747 11.440000000000000 0.000000000000000 + 13 1 1 0.420000000000000 1.238416327411747 12.870000000000001 0.000000000000000 + 14 1 2 -0.420000000000000 0.000000000000000 13.585000000000001 0.000000000000000 + 15 1 1 0.420000000000000 0.000000000000000 15.015000000000001 0.000000000000000 + 16 1 2 -0.420000000000000 1.238416327411747 15.730000000000000 0.000000000000000 + 17 1 1 0.420000000000000 1.238416327411747 17.160000000000000 0.000000000000000 + 18 1 2 -0.420000000000000 0.000000000000000 17.875000000000000 0.000000000000000 + 19 1 1 0.420000000000000 0.000000000000000 19.305000000000000 0.000000000000000 + 20 1 2 -0.420000000000000 1.238416327411747 20.020000000000000 0.000000000000000 + 21 1 1 0.420000000000000 1.238416327411747 21.449999999999999 0.000000000000000 + 22 1 2 -0.420000000000000 0.000000000000000 22.164999999999999 0.000000000000000 + 23 1 1 0.420000000000000 0.000000000000000 23.594999999999999 0.000000000000000 + 24 1 2 -0.420000000000000 1.238416327411747 24.309999999999999 0.000000000000000 + 25 1 1 0.420000000000000 1.238416327411747 25.740000000000002 0.000000000000000 + 26 1 2 -0.420000000000000 0.000000000000000 26.455000000000002 0.000000000000000 + 27 1 1 0.420000000000000 0.000000000000000 27.885000000000002 0.000000000000000 + 28 1 2 -0.420000000000000 1.238416327411747 28.600000000000001 0.000000000000000 + 29 1 1 0.420000000000000 1.238416327411747 30.030000000000001 0.000000000000000 + 30 1 2 -0.420000000000000 0.000000000000000 30.745000000000001 0.000000000000000 + 31 1 1 0.420000000000000 0.000000000000000 32.175000000000004 0.000000000000000 + 32 1 2 -0.420000000000000 1.238416327411747 32.890000000000001 0.000000000000000 + 33 1 1 0.420000000000000 1.238416327411747 34.320000000000000 0.000000000000000 + 34 1 2 -0.420000000000000 0.000000000000000 35.035000000000004 0.000000000000000 + 35 1 1 0.420000000000000 0.000000000000000 36.465000000000003 0.000000000000000 + 36 1 2 -0.420000000000000 1.238416327411747 37.180000000000000 0.000000000000000 + 37 1 1 0.420000000000000 1.238416327411747 38.609999999999999 0.000000000000000 + 38 1 2 -0.420000000000000 0.000000000000000 39.325000000000003 0.000000000000000 + 39 1 1 0.420000000000000 0.000000000000000 40.755000000000003 0.000000000000000 + 40 1 2 -0.420000000000000 1.238416327411747 41.469999999999999 0.000000000000000 + 41 1 1 0.420000000000000 3.715248982235241 0.000000000000000 0.000000000000000 + 42 1 2 -0.420000000000000 2.476832654823494 0.715000000000000 0.000000000000000 + 43 1 1 0.420000000000000 2.476832654823494 2.145000000000000 0.000000000000000 + 44 1 2 -0.420000000000000 3.715248982235241 2.860000000000000 0.000000000000000 + 45 1 1 0.420000000000000 3.715248982235241 4.290000000000000 0.000000000000000 + 46 1 2 -0.420000000000000 2.476832654823494 5.005000000000000 0.000000000000000 + 47 1 1 0.420000000000000 2.476832654823494 6.435000000000000 0.000000000000000 + 48 1 2 -0.420000000000000 3.715248982235241 7.150000000000000 0.000000000000000 + 49 1 1 0.420000000000000 3.715248982235241 8.580000000000000 0.000000000000000 + 50 1 2 -0.420000000000000 2.476832654823494 9.295000000000000 0.000000000000000 + 51 1 1 0.420000000000000 2.476832654823494 10.725000000000000 0.000000000000000 + 52 1 2 -0.420000000000000 3.715248982235241 11.440000000000000 0.000000000000000 + 53 1 1 0.420000000000000 3.715248982235241 12.870000000000001 0.000000000000000 + 54 1 2 -0.420000000000000 2.476832654823494 13.585000000000001 0.000000000000000 + 55 1 1 0.420000000000000 2.476832654823494 15.015000000000001 0.000000000000000 + 56 1 2 -0.420000000000000 3.715248982235241 15.730000000000000 0.000000000000000 + 57 1 1 0.420000000000000 3.715248982235241 17.160000000000000 0.000000000000000 + 58 1 2 -0.420000000000000 2.476832654823494 17.875000000000000 0.000000000000000 + 59 1 1 0.420000000000000 2.476832654823494 19.305000000000000 0.000000000000000 + 60 1 2 -0.420000000000000 3.715248982235241 20.020000000000000 0.000000000000000 + 61 1 1 0.420000000000000 3.715248982235241 21.449999999999999 0.000000000000000 + 62 1 2 -0.420000000000000 2.476832654823494 22.164999999999999 0.000000000000000 + 63 1 1 0.420000000000000 2.476832654823494 23.594999999999999 0.000000000000000 + 64 1 2 -0.420000000000000 3.715248982235241 24.309999999999999 0.000000000000000 + 65 1 1 0.420000000000000 3.715248982235241 25.740000000000002 0.000000000000000 + 66 1 2 -0.420000000000000 2.476832654823494 26.455000000000002 0.000000000000000 + 67 1 1 0.420000000000000 2.476832654823494 27.885000000000002 0.000000000000000 + 68 1 2 -0.420000000000000 3.715248982235241 28.600000000000001 0.000000000000000 + 69 1 1 0.420000000000000 3.715248982235241 30.030000000000001 0.000000000000000 + 70 1 2 -0.420000000000000 2.476832654823494 30.745000000000001 0.000000000000000 + 71 1 1 0.420000000000000 2.476832654823494 32.175000000000004 0.000000000000000 + 72 1 2 -0.420000000000000 3.715248982235241 32.890000000000001 0.000000000000000 + 73 1 1 0.420000000000000 3.715248982235241 34.320000000000000 0.000000000000000 + 74 1 2 -0.420000000000000 2.476832654823494 35.035000000000004 0.000000000000000 + 75 1 1 0.420000000000000 2.476832654823494 36.465000000000003 0.000000000000000 + 76 1 2 -0.420000000000000 3.715248982235241 37.180000000000000 0.000000000000000 + 77 1 1 0.420000000000000 3.715248982235241 38.609999999999999 0.000000000000000 + 78 1 2 -0.420000000000000 2.476832654823494 39.325000000000003 0.000000000000000 + 79 1 1 0.420000000000000 2.476832654823494 40.755000000000003 0.000000000000000 + 80 1 2 -0.420000000000000 3.715248982235241 41.469999999999999 0.000000000000000 + 81 1 1 0.420000000000000 6.192081637058736 0.000000000000000 0.000000000000000 + 82 1 2 -0.420000000000000 4.953665309646989 0.715000000000000 0.000000000000000 + 83 1 1 0.420000000000000 4.953665309646989 2.145000000000000 0.000000000000000 + 84 1 2 -0.420000000000000 6.192081637058736 2.860000000000000 0.000000000000000 + 85 1 1 0.420000000000000 6.192081637058736 4.290000000000000 0.000000000000000 + 86 1 2 -0.420000000000000 4.953665309646989 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p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use 2 atom types so that inter- and intra-layer +# interactions can be specified separately +read_data gr_hBN_Cstack_2L_noH.data +mass 1 10.8110 # boron mass (g/mole) | membrane +mass 2 14.0067 # nitrogen mass (g/mole) | membrane +mass 3 12.0107 # carbon mass (g/mole) | adsorbate +# Separate atom groups +group membrane type 1 2 +group adsorbate type 3 + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 +#################################################################### +pair_coeff * * rebo CH.airebo NULL NULL C # chemical +pair_coeff * * tersoff BNC.tersoff B N NULL # chemical +pair_coeff * * ilp/graphene/hbn BNCH-old.ILP B N C # long range +pair_coeff 1 1 coul/shield 0.70 +pair_coeff 1 2 coul/shield 0.69498201415576216335 +pair_coeff 2 2 coul/shield 0.69 +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +# calculate the COM +variable adsxcom equal xcm(adsorbate,x) +variable adsycom equal xcm(adsorbate,y) +variable adszcom equal xcm(adsorbate,z) +variable adsvxcom equal vcm(adsorbate,x) +variable adsvycom equal vcm(adsorbate,y) +variable adsvzcom equal vcm(adsorbate,z) + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 +fix thermostat all nve + +compute 0 all pair rebo +compute 1 all pair tersoff +compute 2 all pair ilp/graphene/hbn +compute 3 all pair coul/shield +variable REBO equal c_0 +variable Tersoff equal c_1 +variable EILP equal c_2 +variable Ecoul equal c_3 + +# Calculate the pair potential between the substrate and slider +compute sldsub adsorbate group/group membrane +variable Evdw equal c_sldsub + +############################ + +# Output +thermo 100 +thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_REBO v_EILP v_Ecoul temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom +thermo_modify line one format float %.10f + +#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu +#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes + +###### Run molecular dynamics ###### +run 1000 diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.16Mar18.grhBN.g++.1 b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.16Mar18.grhBN.g++.1 new file mode 100644 index 0000000000..e5bce94ef4 --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.16Mar18.grhBN.g++.1 @@ -0,0 +1,171 @@ +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use 2 atom types so that inter- and intra-layer +# interactions can be specified separately +read_data gr_hBN_Cstack_2L_noH.data + orthogonal box = (0 0 0) to (44.583 42.9 100) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1440 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors +mass 1 10.8110 # boron mass (g/mole) | membrane +mass 2 14.0067 # nitrogen mass (g/mole) | membrane +mass 3 12.0107 # carbon mass (g/mole) | adsorbate +# Separate atom groups +group membrane type 1 2 +720 atoms in group membrane +group adsorbate type 3 +720 atoms in group adsorbate + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 +#################################################################### +pair_coeff * * rebo CH.airebo NULL NULL C # chemical +Reading potential file CH.airebo with DATE: 2011-10-25 +pair_coeff * * tersoff BNC.tersoff B N NULL # chemical +Reading potential file BNC.tersoff with DATE: 2013-03-21 +pair_coeff * * ilp/graphene/hbn BNCH-old.ILP B N C # long range +pair_coeff 1 1 coul/shield 0.70 +pair_coeff 1 2 coul/shield 0.69498201415576216335 +pair_coeff 2 2 coul/shield 0.69 +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +# calculate the COM +variable adsxcom equal xcm(adsorbate,x) +variable adsycom equal xcm(adsorbate,y) +variable adszcom equal xcm(adsorbate,z) +variable adsvxcom equal vcm(adsorbate,x) +variable adsvycom equal vcm(adsorbate,y) +variable adsvzcom equal vcm(adsorbate,z) + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 +fix thermostat all nve + +compute 0 all pair rebo +compute 1 all pair tersoff +compute 2 all pair ilp/graphene/hbn +compute 3 all pair coul/shield +variable REBO equal c_0 +variable Tersoff equal c_1 +variable EILP equal c_2 +variable Ecoul equal c_3 + +# Calculate the pair potential between the substrate and slider +compute sldsub adsorbate group/group membrane +variable Evdw equal c_sldsub + +############################ + +# Output +thermo 100 +thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_REBO v_EILP v_Ecoul temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom +thermo_modify line one format float %.10f + +#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu +#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes + +###### Run molecular dynamics ###### +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 5 5 12 + 7 neighbor lists, perpetual/occasional/extra = 6 1 0 + (1) pair rebo, perpetual, skip from (3) + attributes: full, newton on, ghost + pair build: skip/ghost + stencil: none + bin: none + (2) pair tersoff, perpetual, skip from (6) + attributes: full, newton on + pair build: skip + stencil: none + bin: none + (3) pair ilp/graphene/hbn, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (4) pair coul/shield, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton/skip + stencil: none + bin: none + (5) compute group/group, occasional, copy from (7) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (6) neighbor class addition, perpetual, copy from (3) + attributes: full, newton on + pair build: copy + stencil: none + bin: none + (7) neighbor class addition, perpetual, half/full from (6) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 25.93 | 25.93 | 25.93 Mbytes +Step TotEng PotEng KinEng v_Evdw v_Tersoff v_REBO v_EILP v_Ecoul Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom + 0 -10708.4531746010 -10764.2547791975 55.8016045965 -66.8250335416 -5401.7347845703 -5322.2780762734 -40.2419183538 0.0000000000 300.0000000000 21.6722857297 22.1650000000 3.3300000000 0.1682661410 -0.0842226772 0.1056563755 + 100 -10708.2491256387 -10738.4532793285 30.2041536898 -68.8603937785 -5389.4304136167 -5309.6361134033 -39.3867523085 0.0000000000 162.3832535368 21.6879886706 22.1574778199 3.3223279482 0.1346509596 -0.0580689194 -0.1274433614 + 200 -10708.1985754490 -10736.7142682477 28.5156927987 -70.0276479251 -5388.8677096501 -5308.3263464524 -39.5202121452 0.0000000000 153.3057678444 21.6968427596 22.1541506320 3.3143666142 0.0334706445 -0.0081639882 -0.0055006321 + 300 -10708.1878214116 -10736.9033486636 28.7155272520 -68.2422175765 -5388.5952548022 -5308.9505338445 -39.3575600169 0.0000000000 154.3801157314 21.6939171741 22.1551483321 3.3251666346 -0.0896064591 0.0248921781 0.1717740196 + 400 -10708.2036103906 -10738.2295882994 30.0259779088 -67.4993928655 -5389.4510311345 -5309.1985887571 -39.5799684078 0.0000000000 161.4253467759 21.6806789605 22.1589742804 3.3300374170 -0.1615300496 0.0532638209 -0.1185426799 + 500 -10708.1853082161 -10736.0245173060 27.8392090900 -69.9737746636 -5387.9379921501 -5308.5551693329 -39.5313558230 0.0000000000 149.6688632411 21.6641276776 22.1655659011 3.3143210751 -0.1579504334 0.0766822604 -0.1154029266 + 600 -10708.1781001285 -10736.4254568396 28.2473567110 -69.9368770273 -5388.3515507737 -5308.6700567475 -39.4038493184 0.0000000000 151.8631421907 21.6516789999 22.1733266592 3.3149997184 -0.0805825343 0.0684349609 0.1419617624 + 700 -10708.1867253590 -10736.6143955088 28.4276701498 -67.1597096579 -5387.8570063253 -5309.0676141640 -39.6897750195 0.0000000000 152.8325414049 21.6489884054 22.1774523945 3.3315351816 0.0259900263 0.0094570835 0.0707953688 + 800 -10708.1733385055 -10736.0277775931 27.8544390876 -68.6354557276 -5388.1933954711 -5308.5094712719 -39.3249108500 0.0000000000 149.7507425941 21.6565725156 22.1751617515 3.3227650180 0.1222442823 -0.0531420670 -0.1677749693 + 900 -10708.1827888042 -10737.2646739167 29.0818851126 -70.2218493216 -5387.9824857335 -5309.6527953488 -39.6293928345 0.0000000000 156.3497250098 21.6716950833 22.1680989334 3.3131455846 0.1650154385 -0.0820901425 0.0072049300 + 1000 -10708.1804322657 -10736.1966428009 28.0162105352 -68.3753745517 -5388.2611029662 -5308.4521913187 -39.4833485160 0.0000000000 150.6204565501 21.6865468141 22.1602434319 3.3246621699 0.1213363701 -0.0688593023 0.1701174943 +Loop time of 149.449 on 1 procs for 1000 steps with 1440 atoms + +Performance: 0.578 ns/day, 41.514 hours/ns, 6.691 timesteps/s +96.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 149.06 | 149.06 | 149.06 | 0.0 | 99.74 +Bond | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.068351 | 0.068351 | 0.068351 | 0.0 | 0.05 +Output | 0.25935 | 0.25935 | 0.25935 | 0.0 | 0.17 +Modify | 0.030915 | 0.030915 | 0.030915 | 0.0 | 0.02 +Other | | 0.02702 | | | 0.02 + +Nlocal: 1440 ave 1440 max 1440 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 8180 ave 8180 max 8180 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 140400 ave 140400 max 140400 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 280800 ave 280800 max 280800 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 280800 +Ave neighs/atom = 195 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:02:29 diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.16Mar18.grhBN.g++.4 b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.16Mar18.grhBN.g++.4 new file mode 100644 index 0000000000..86e93369ff --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.16Mar18.grhBN.g++.4 @@ -0,0 +1,171 @@ +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use 2 atom types so that inter- and intra-layer +# interactions can be specified separately +read_data gr_hBN_Cstack_2L_noH.data + orthogonal box = (0 0 0) to (44.583 42.9 100) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 1440 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors +mass 1 10.8110 # boron mass (g/mole) | membrane +mass 2 14.0067 # nitrogen mass (g/mole) | membrane +mass 3 12.0107 # carbon mass (g/mole) | adsorbate +# Separate atom groups +group membrane type 1 2 +720 atoms in group membrane +group adsorbate type 3 +720 atoms in group adsorbate + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 +#################################################################### +pair_coeff * * rebo CH.airebo NULL NULL C # chemical +Reading potential file CH.airebo with DATE: 2011-10-25 +pair_coeff * * tersoff BNC.tersoff B N NULL # chemical +Reading potential file BNC.tersoff with DATE: 2013-03-21 +pair_coeff * * ilp/graphene/hbn BNCH-old.ILP B N C # long range +pair_coeff 1 1 coul/shield 0.70 +pair_coeff 1 2 coul/shield 0.69498201415576216335 +pair_coeff 2 2 coul/shield 0.69 +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +# calculate the COM +variable adsxcom equal xcm(adsorbate,x) +variable adsycom equal xcm(adsorbate,y) +variable adszcom equal xcm(adsorbate,z) +variable adsvxcom equal vcm(adsorbate,x) +variable adsvycom equal vcm(adsorbate,y) +variable adsvzcom equal vcm(adsorbate,z) + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 +fix thermostat all nve + +compute 0 all pair rebo +compute 1 all pair tersoff +compute 2 all pair ilp/graphene/hbn +compute 3 all pair coul/shield +variable REBO equal c_0 +variable Tersoff equal c_1 +variable EILP equal c_2 +variable Ecoul equal c_3 + +# Calculate the pair potential between the substrate and slider +compute sldsub adsorbate group/group membrane +variable Evdw equal c_sldsub + +############################ + +# Output +thermo 100 +thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_REBO v_EILP v_Ecoul temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom +thermo_modify line one format float %.10f + +#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu +#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes + +###### Run molecular dynamics ###### +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 5 5 12 + 7 neighbor lists, perpetual/occasional/extra = 6 1 0 + (1) pair rebo, perpetual, skip from (3) + attributes: full, newton on, ghost + pair build: skip/ghost + stencil: none + bin: none + (2) pair tersoff, perpetual, skip from (6) + attributes: full, newton on + pair build: skip + stencil: none + bin: none + (3) pair ilp/graphene/hbn, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (4) pair coul/shield, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton/skip + stencil: none + bin: none + (5) compute group/group, occasional, copy from (7) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (6) neighbor class addition, perpetual, copy from (3) + attributes: full, newton on + pair build: copy + stencil: none + bin: none + (7) neighbor class addition, perpetual, half/full from (6) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes +Step TotEng PotEng KinEng v_Evdw v_Tersoff v_REBO v_EILP v_Ecoul Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom + 0 -10708.4531746011 -10764.2547791976 55.8016045965 -66.8250335415 -5401.7347845703 -5322.2780762735 -40.2419183538 0.0000000000 300.0000000000 21.6722857297 22.1650000000 3.3300000000 0.1682661410 -0.0842226772 0.1056563755 + 100 -10708.2491256387 -10738.4532793285 30.2041536898 -68.8603937785 -5389.4304136167 -5309.6361134033 -39.3867523085 0.0000000000 162.3832535368 21.6879886706 22.1574778199 3.3223279482 0.1346509596 -0.0580689194 -0.1274433614 + 200 -10708.1985754490 -10736.7142682477 28.5156927987 -70.0276479251 -5388.8677096501 -5308.3263464524 -39.5202121452 0.0000000000 153.3057678444 21.6968427596 22.1541506320 3.3143666142 0.0334706445 -0.0081639882 -0.0055006321 + 300 -10708.1878214116 -10736.9033486636 28.7155272520 -68.2422175765 -5388.5952548022 -5308.9505338445 -39.3575600169 0.0000000000 154.3801157314 21.6939171741 22.1551483321 3.3251666346 -0.0896064591 0.0248921781 0.1717740196 + 400 -10708.2036103906 -10738.2295882994 30.0259779088 -67.4993928655 -5389.4510311345 -5309.1985887571 -39.5799684078 0.0000000000 161.4253467759 21.6806789605 22.1589742804 3.3300374170 -0.1615300496 0.0532638209 -0.1185426799 + 500 -10708.1853082161 -10736.0245173060 27.8392090900 -69.9737746636 -5387.9379921501 -5308.5551693329 -39.5313558230 0.0000000000 149.6688632411 21.6641276776 22.1655659011 3.3143210751 -0.1579504334 0.0766822604 -0.1154029266 + 600 -10708.1781001285 -10736.4254568396 28.2473567110 -69.9368770273 -5388.3515507736 -5308.6700567475 -39.4038493184 0.0000000000 151.8631421907 21.6516789999 22.1733266592 3.3149997184 -0.0805825343 0.0684349609 0.1419617624 + 700 -10708.1867253590 -10736.6143955089 28.4276701498 -67.1597096579 -5387.8570063253 -5309.0676141640 -39.6897750195 0.0000000000 152.8325414049 21.6489884054 22.1774523945 3.3315351816 0.0259900263 0.0094570835 0.0707953688 + 800 -10708.1733385055 -10736.0277775930 27.8544390876 -68.6354557276 -5388.1933954711 -5308.5094712719 -39.3249108500 0.0000000000 149.7507425941 21.6565725156 22.1751617515 3.3227650180 0.1222442823 -0.0531420670 -0.1677749693 + 900 -10708.1827888042 -10737.2646739167 29.0818851126 -70.2218493216 -5387.9824857335 -5309.6527953488 -39.6293928345 0.0000000000 156.3497250098 21.6716950833 22.1680989334 3.3131455846 0.1650154385 -0.0820901425 0.0072049300 + 1000 -10708.1804322657 -10736.1966428009 28.0162105352 -68.3753745517 -5388.2611029662 -5308.4521913187 -39.4833485160 0.0000000000 150.6204565501 21.6865468141 22.1602434319 3.3246621699 0.1213363701 -0.0688593023 0.1701174943 +Loop time of 39.6206 on 4 procs for 1000 steps with 1440 atoms + +Performance: 2.181 ns/day, 11.006 hours/ns, 25.239 timesteps/s +98.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 34.948 | 37.122 | 39.309 | 31.6 | 93.69 +Bond | 0.00046444 | 0.0005914 | 0.00089121 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.20131 | 2.3895 | 4.565 | 124.7 | 6.03 +Output | 0.069107 | 0.069157 | 0.069264 | 0.0 | 0.17 +Modify | 0.010056 | 0.010403 | 0.010688 | 0.3 | 0.03 +Other | | 0.02875 | | | 0.07 + +Nlocal: 360 ave 380 max 340 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 4716 ave 4736 max 4696 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 35100 ave 37050 max 33150 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +FullNghs: 70200 ave 74100 max 66300 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 280800 +Ave neighs/atom = 195 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:39 diff --git a/examples/USER/misc/ilp_graphene_hbn/hBN_AB_stack_2L_noH_equi_300K.data b/examples/USER/misc/ilp_graphene_hbn/hBN_AB_stack_2L_noH_equi_300K.data new file mode 100644 index 0000000000..38f581acf6 --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/hBN_AB_stack_2L_noH_equi_300K.data @@ -0,0 +1,2741 @@ +LAMMPS data file via write_data, version 5 Feb 2018, timestep = 1000000 + +1360 atoms +4 atom types + +0.0000000000000000e+00 4.3379999999999995e+01 xlo xhi +0.0000000000000000e+00 4.2577272951658138e+01 ylo yhi +0.0000000000000000e+00 1.0000000000000000e+02 zlo zhi + +Masses + +1 10.811 +2 14.0067 +3 10.811 +4 14.0067 + +Atoms # full + +1 1 1 4.1999999999999998e-01 0.0000000000000000e+00 1.2522727338722981e+00 0.0000000000000000e+00 0 0 0 +2 1 2 -4.1999999999999998e-01 7.2299999999999998e-01 0.0000000000000000e+00 0.0000000000000000e+00 0 0 0 +3 1 1 4.1999999999999998e-01 2.1690000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0 0 0 +4 1 2 -4.1999999999999998e-01 2.8919999999999999e+00 1.2522727338722981e+00 0.0000000000000000e+00 0 0 0 +5 1 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a/examples/USER/misc/ilp_graphene_hbn/in.ilp_graphene_hbn b/examples/USER/misc/ilp_graphene_hbn/in.ilp_graphene_hbn new file mode 100644 index 0000000000..da813b3d10 --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/in.ilp_graphene_hbn @@ -0,0 +1,72 @@ +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use 2 atom types so that inter- and intra-layer +# interactions can be specified separately +read_data hBN_AB_stack_2L_noH_equi_300K.data +mass 1 10.8110 # boron mass (g/mole) | membrane +mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate +mass 3 10.8110 # boron mass (g/mole) | membrane +mass 4 14.0067 # nitrogen mass (g/mole) | adsorbate +# Separate atom groups +group membrane type 1 2 +group adsorbate type 3 4 + +######################## Potential defition ######################## +pair_style hybrid/overlay tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 1 +#################################################################### +pair_coeff * * tersoff BNC.tersoff NULL NULL B N # chemical +pair_coeff * * ilp/graphene/hbn BNCH-old.ILP B N B N # long range +pair_coeff 1 3 coul/shield 0.70 +pair_coeff 1 4 coul/shield 0.69498201415576216335 +pair_coeff 2 3 coul/shield 0.69498201415576216335 +pair_coeff 2 4 coul/shield 0.69 +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +# calculate the COM +variable adsxcom equal xcm(adsorbate,x) +variable adsycom equal xcm(adsorbate,y) +variable adszcom equal xcm(adsorbate,z) +variable adsvxcom equal vcm(adsorbate,x) +variable adsvycom equal vcm(adsorbate,y) +variable adsvzcom equal vcm(adsorbate,z) + +#### Simulation settings #### +timestep 0.001 +#velocity adsorbate create 300.0 12345 +fix subf membrane setforce 0.0 0.0 0.0 +fix thermostat all nve + +compute 0 all pair tersoff +compute 1 all pair coul/shield ecoul +compute 2 all pair ilp/graphene/hbn +variable Tersoff equal c_0 +variable Ecoul equal c_1 +variable EILP equal c_2 + +# Calculate the pair potential between the substrate and slider +compute sldsub adsorbate group/group membrane +variable Evdw equal c_sldsub + +############################ + +# Output +thermo 100 +thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_EILP v_Ecoul temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom f_subf[1] f_subf[2] f_subf[3] +thermo_modify line one format float %.10f +thermo_modify flush yes norm no lost warn #ignore + +#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu +#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes + +###### Run molecular dynamics ###### +run 1000 diff --git a/examples/USER/misc/ilp_graphene_hbn/log.16Mar18.ilp_gr_hBN.g++.1 b/examples/USER/misc/ilp_graphene_hbn/log.16Mar18.ilp_gr_hBN.g++.1 new file mode 100644 index 0000000000..fc10948f9a --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/log.16Mar18.ilp_gr_hBN.g++.1 @@ -0,0 +1,168 @@ +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use 2 atom types so that inter- and intra-layer +# interactions can be specified separately +read_data hBN_AB_stack_2L_noH_equi_300K.data + orthogonal box = (0 0 0) to (43.38 42.5773 100) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1360 atoms + reading velocities ... + 1360 velocities + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors +mass 1 10.8110 # boron mass (g/mole) | membrane +mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate +mass 3 10.8110 # boron mass (g/mole) | membrane +mass 4 14.0067 # nitrogen mass (g/mole) | adsorbate +# Separate atom groups +group membrane type 1 2 +680 atoms in group membrane +group adsorbate type 3 4 +680 atoms in group adsorbate + +######################## Potential defition ######################## +pair_style hybrid/overlay tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 1 +#################################################################### +pair_coeff * * tersoff BNC.tersoff NULL NULL B N # chemical +Reading potential file BNC.tersoff with DATE: 2013-03-21 +pair_coeff * * ilp/graphene/hbn BNCH-old.ILP B N B N # long range +pair_coeff 1 3 coul/shield 0.70 +pair_coeff 1 4 coul/shield 0.69498201415576216335 +pair_coeff 2 3 coul/shield 0.69498201415576216335 +pair_coeff 2 4 coul/shield 0.69 +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +# calculate the COM +variable adsxcom equal xcm(adsorbate,x) +variable adsycom equal xcm(adsorbate,y) +variable adszcom equal xcm(adsorbate,z) +variable adsvxcom equal vcm(adsorbate,x) +variable adsvycom equal vcm(adsorbate,y) +variable adsvzcom equal vcm(adsorbate,z) + +#### Simulation settings #### +timestep 0.001 +#velocity adsorbate create 300.0 12345 +fix subf membrane setforce 0.0 0.0 0.0 +fix thermostat all nve + +compute 0 all pair tersoff +compute 1 all pair coul/shield ecoul +compute 2 all pair ilp/graphene/hbn +variable Tersoff equal c_0 +variable Ecoul equal c_1 +variable EILP equal c_2 + +# Calculate the pair potential between the substrate and slider +compute sldsub adsorbate group/group membrane +variable Evdw equal c_sldsub + +############################ + +# Output +thermo 100 +thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_EILP v_Ecoul temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom f_subf[1] f_subf[2] f_subf[3] +thermo_modify line one format float %.10f +thermo_modify flush yes norm no lost warn #ignore + +#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu +#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes + +###### Run molecular dynamics ###### +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 5 5 12 + 6 neighbor lists, perpetual/occasional/extra = 5 1 0 + (1) pair tersoff, perpetual, skip from (5) + attributes: full, newton on + pair build: skip + stencil: none + bin: none + (2) pair ilp/graphene/hbn, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (3) pair coul/shield, perpetual, skip from (6) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (4) compute group/group, occasional, copy from (6) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) neighbor class addition, perpetual, copy from (2) + attributes: full, newton on + pair build: copy + stencil: none + bin: none + (6) neighbor class addition, perpetual, half/full from (5) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 57.85 | 57.85 | 57.85 Mbytes +Step TotEng PotEng KinEng v_Evdw v_Tersoff v_EILP v_Ecoul Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom f_subf[1] f_subf[2] f_subf[3] + 0 -5114.6628078598 -5127.8586355055 13.1958276458 -75.3652234209 -5091.4120857465 -36.0831137829 -0.3634359761 75.1194741238 20.9113202537 20.6582215878 3.2895976612 -0.0495147937 -0.0552233516 -0.0166592619 -0.1742790202 -0.0884665936 -0.8010816801 + 100 -5114.6620580583 -5127.6958349342 13.0337768758 -75.2249487778 -5091.2407919311 -36.0927601416 -0.3622828614 74.1969727889 20.9076129631 20.6534162972 3.2908118318 -0.0234802196 -0.0397832410 0.0332404745 -0.2430042439 -0.1598109185 -0.5351246275 + 200 -5114.6630637865 -5127.5945140906 12.9314503041 -74.6445167393 -5091.1507571912 -36.0866688941 -0.3570880053 73.6144615235 20.9067696105 20.6505240051 3.2976575241 0.0078967872 -0.0170385302 0.0850447973 -0.2934041648 -0.2405295165 0.2309200807 + 300 -5114.6693830121 -5128.3286231421 13.6592401300 -74.2223518942 -5091.8645555419 -36.1107860098 -0.3532815904 77.7575278367 20.9090146500 20.6502445717 3.3024525026 0.0352437329 0.0112279015 -0.0021399216 -0.2166516175 -0.2410661267 0.9007458614 + 400 -5114.6614035404 -5127.6423784754 12.9809749350 -74.6548295432 -5091.2348011465 -36.0496340516 -0.3579432773 73.8963888364 20.9136276183 20.6526810045 3.2977225951 0.0556629502 0.0358324354 -0.0738287296 -0.1431221016 -0.1626739623 0.0673046122 + 500 -5114.6599876234 -5127.4097813122 12.7497936887 -75.2268687829 -5090.9284608504 -36.1195707042 -0.3617497575 72.5803506074 20.9197050770 20.6571510311 3.2909058903 0.0631939085 0.0530269602 -0.0516940297 -0.0112976844 -0.1217009147 -0.4713422319 + 600 -5114.6672773464 -5128.0912983829 13.4240210364 -75.3848112535 -5091.6338883189 -36.0938401510 -0.3635699131 76.4185034811 20.9258252862 20.6628322031 3.2892805234 0.0573396226 0.0579085440 0.0291853982 0.1059950758 0.0102266125 -0.7683214794 + 700 -5114.6609647250 -5127.7466720637 13.0857073388 -74.7981789470 -5091.2811095008 -36.1066385732 -0.3589239897 74.4925957063 20.9307092134 20.6683554324 3.2957959411 0.0396744013 0.0503347378 0.0818267711 0.1737903706 0.1258761156 0.1307185989 + 800 -5114.6622627667 -5128.0130406264 13.3507778597 -74.2952448854 -5091.5693975625 -36.0897180314 -0.3539250325 76.0015543464 20.9334441079 20.6725125240 3.3019570181 0.0142277646 0.0313116646 0.0291673132 0.2457478793 0.1912082770 0.7239823553 + 900 -5114.6675469561 -5128.1496933801 13.4821464240 -74.3644898573 -5091.6703861750 -36.1246785145 -0.3546286905 76.7493920516 20.9334403558 20.6744181494 3.3005582394 -0.0141399355 0.0063543986 -0.0561206619 0.2370151923 0.2115707560 0.7822017606 + 1000 -5114.6683146144 -5128.3364609113 13.6681462969 -75.1091579020 -5091.9370210069 -36.0375964349 -0.3618434694 77.8082276935 20.9306643096 20.6737238853 3.2922181699 -0.0411219854 -0.0200694204 -0.0788193565 0.2225175431 0.2377413412 -0.5875288557 +Loop time of 202.063 on 1 procs for 1000 steps with 1360 atoms + +Performance: 0.428 ns/day, 56.129 hours/ns, 4.949 timesteps/s +91.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 201.4 | 201.4 | 201.4 | 0.0 | 99.67 +Bond | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.086005 | 0.086005 | 0.086005 | 0.0 | 0.04 +Output | 0.50438 | 0.50438 | 0.50438 | 0.0 | 0.25 +Modify | 0.038846 | 0.038846 | 0.038846 | 0.0 | 0.02 +Other | | 0.03093 | | | 0.02 + +Nlocal: 1360 ave 1360 max 1360 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7840 ave 7840 max 7840 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 249628 ave 249628 max 249628 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 253390 ave 253390 max 253390 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 253390 +Ave neighs/atom = 186.316 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:03:22 diff --git a/examples/USER/misc/ilp_graphene_hbn/log.16Mar18.ilp_gr_hBN.g++.4 b/examples/USER/misc/ilp_graphene_hbn/log.16Mar18.ilp_gr_hBN.g++.4 new file mode 100644 index 0000000000..5cd3518918 --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/log.16Mar18.ilp_gr_hBN.g++.4 @@ -0,0 +1,168 @@ +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use 2 atom types so that inter- and intra-layer +# interactions can be specified separately +read_data hBN_AB_stack_2L_noH_equi_300K.data + orthogonal box = (0 0 0) to (43.38 42.5773 100) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 1360 atoms + reading velocities ... + 1360 velocities + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors +mass 1 10.8110 # boron mass (g/mole) | membrane +mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate +mass 3 10.8110 # boron mass (g/mole) | membrane +mass 4 14.0067 # nitrogen mass (g/mole) | adsorbate +# Separate atom groups +group membrane type 1 2 +680 atoms in group membrane +group adsorbate type 3 4 +680 atoms in group adsorbate + +######################## Potential defition ######################## +pair_style hybrid/overlay tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 1 +#################################################################### +pair_coeff * * tersoff BNC.tersoff NULL NULL B N # chemical +Reading potential file BNC.tersoff with DATE: 2013-03-21 +pair_coeff * * ilp/graphene/hbn BNCH-old.ILP B N B N # long range +pair_coeff 1 3 coul/shield 0.70 +pair_coeff 1 4 coul/shield 0.69498201415576216335 +pair_coeff 2 3 coul/shield 0.69498201415576216335 +pair_coeff 2 4 coul/shield 0.69 +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +# calculate the COM +variable adsxcom equal xcm(adsorbate,x) +variable adsycom equal xcm(adsorbate,y) +variable adszcom equal xcm(adsorbate,z) +variable adsvxcom equal vcm(adsorbate,x) +variable adsvycom equal vcm(adsorbate,y) +variable adsvzcom equal vcm(adsorbate,z) + +#### Simulation settings #### +timestep 0.001 +#velocity adsorbate create 300.0 12345 +fix subf membrane setforce 0.0 0.0 0.0 +fix thermostat all nve + +compute 0 all pair tersoff +compute 1 all pair coul/shield ecoul +compute 2 all pair ilp/graphene/hbn +variable Tersoff equal c_0 +variable Ecoul equal c_1 +variable EILP equal c_2 + +# Calculate the pair potential between the substrate and slider +compute sldsub adsorbate group/group membrane +variable Evdw equal c_sldsub + +############################ + +# Output +thermo 100 +thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_EILP v_Ecoul temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom f_subf[1] f_subf[2] f_subf[3] +thermo_modify line one format float %.10f +thermo_modify flush yes norm no lost warn #ignore + +#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu +#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes + +###### Run molecular dynamics ###### +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 5 5 12 + 6 neighbor lists, perpetual/occasional/extra = 5 1 0 + (1) pair tersoff, perpetual, skip from (5) + attributes: full, newton on + pair build: skip + stencil: none + bin: none + (2) pair ilp/graphene/hbn, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (3) pair coul/shield, perpetual, skip from (6) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (4) compute group/group, occasional, copy from (6) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) neighbor class addition, perpetual, copy from (2) + attributes: full, newton on + pair build: copy + stencil: none + bin: none + (6) neighbor class addition, perpetual, half/full from (5) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 30.63 | 30.63 | 30.64 Mbytes +Step TotEng PotEng KinEng v_Evdw v_Tersoff v_EILP v_Ecoul Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom f_subf[1] f_subf[2] f_subf[3] + 0 -5114.6628078598 -5127.8586355055 13.1958276458 -75.3652234209 -5091.4120857465 -36.0831137829 -0.3634359761 75.1194741238 20.9113202537 20.6582215878 3.2895976612 -0.0495147937 -0.0552233516 -0.0166592619 -0.1742790202 -0.0884665936 -0.8010816801 + 100 -5114.6620580583 -5127.6958349342 13.0337768758 -75.2249487778 -5091.2407919311 -36.0927601416 -0.3622828614 74.1969727889 20.9076129631 20.6534162972 3.2908118318 -0.0234802196 -0.0397832410 0.0332404745 -0.2430042439 -0.1598109185 -0.5351246275 + 200 -5114.6630637865 -5127.5945140906 12.9314503041 -74.6445167393 -5091.1507571912 -36.0866688941 -0.3570880053 73.6144615235 20.9067696105 20.6505240051 3.2976575241 0.0078967872 -0.0170385302 0.0850447973 -0.2934041648 -0.2405295165 0.2309200807 + 300 -5114.6693830121 -5128.3286231421 13.6592401300 -74.2223518942 -5091.8645555419 -36.1107860098 -0.3532815904 77.7575278367 20.9090146500 20.6502445717 3.3024525026 0.0352437329 0.0112279015 -0.0021399216 -0.2166516175 -0.2410661267 0.9007458614 + 400 -5114.6614035404 -5127.6423784754 12.9809749350 -74.6548295432 -5091.2348011465 -36.0496340516 -0.3579432773 73.8963888364 20.9136276183 20.6526810045 3.2977225951 0.0556629502 0.0358324354 -0.0738287296 -0.1431221016 -0.1626739623 0.0673046122 + 500 -5114.6599876234 -5127.4097813122 12.7497936887 -75.2268687829 -5090.9284608504 -36.1195707042 -0.3617497575 72.5803506074 20.9197050770 20.6571510311 3.2909058903 0.0631939085 0.0530269602 -0.0516940297 -0.0112976844 -0.1217009147 -0.4713422319 + 600 -5114.6672773464 -5128.0912983829 13.4240210364 -75.3848112535 -5091.6338883189 -36.0938401510 -0.3635699131 76.4185034811 20.9258252862 20.6628322031 3.2892805234 0.0573396226 0.0579085440 0.0291853982 0.1059950758 0.0102266125 -0.7683214794 + 700 -5114.6609647250 -5127.7466720637 13.0857073388 -74.7981789470 -5091.2811095008 -36.1066385732 -0.3589239897 74.4925957063 20.9307092134 20.6683554324 3.2957959411 0.0396744013 0.0503347378 0.0818267711 0.1737903706 0.1258761156 0.1307185989 + 800 -5114.6622627667 -5128.0130406264 13.3507778597 -74.2952448854 -5091.5693975625 -36.0897180314 -0.3539250325 76.0015543464 20.9334441079 20.6725125240 3.3019570181 0.0142277646 0.0313116646 0.0291673132 0.2457478793 0.1912082770 0.7239823553 + 900 -5114.6675469561 -5128.1496933801 13.4821464240 -74.3644898573 -5091.6703861750 -36.1246785145 -0.3546286905 76.7493920516 20.9334403558 20.6744181494 3.3005582394 -0.0141399355 0.0063543986 -0.0561206619 0.2370151923 0.2115707560 0.7822017606 + 1000 -5114.6683146144 -5128.3364609113 13.6681462969 -75.1091579020 -5091.9370210069 -36.0375964349 -0.3618434694 77.8082276935 20.9306643096 20.6737238853 3.2922181699 -0.0411219854 -0.0200694204 -0.0788193565 0.2225175431 0.2377413412 -0.5875288557 +Loop time of 53.3155 on 4 procs for 1000 steps with 1360 atoms + +Performance: 1.621 ns/day, 14.810 hours/ns, 18.756 timesteps/s +97.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 49.475 | 50.978 | 52.988 | 18.0 | 95.62 +Bond | 0.00045061 | 0.00066602 | 0.00086665 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.16491 | 2.1759 | 3.679 | 87.0 | 4.08 +Output | 0.11871 | 0.11882 | 0.11911 | 0.0 | 0.22 +Modify | 0.012956 | 0.013504 | 0.01387 | 0.3 | 0.03 +Other | | 0.02828 | | | 0.05 + +Nlocal: 340 ave 346 max 336 min +Histogram: 1 0 1 0 1 0 0 0 0 1 +Nghost: 4537.5 ave 4540 max 4534 min +Histogram: 1 0 0 0 0 0 2 0 0 1 +Neighs: 62407 ave 62413 max 62402 min +Histogram: 1 0 0 1 1 0 0 0 0 1 +FullNghs: 63347.5 ave 65585 max 61866 min +Histogram: 1 1 0 1 0 0 0 0 0 1 + +Total # of neighbors = 253926 +Ave neighs/atom = 186.71 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:53 diff --git a/examples/USER/misc/kolmogorov_crespi_full/Bi_gr_AB_stack_2L_noH_300K.data b/examples/USER/misc/kolmogorov_crespi_full/Bi_gr_AB_stack_2L_noH_300K.data new file 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b/examples/USER/misc/kolmogorov_crespi_full/in.bilayer-graphene new file mode 100644 index 0000000000..63ac92cb05 --- /dev/null +++ b/examples/USER/misc/kolmogorov_crespi_full/in.bilayer-graphene @@ -0,0 +1,60 @@ +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use 2 atom types so that inter- and intra-layer +# interactions can be specified separately +# read lammps data file +read_data Bi_gr_AB_stack_2L_noH_300K.data +mass 1 12.0107 # carbon mass (g/mole) | membrane +mass 2 12.0107 # carbon mass (g/mole) | adsorbate +# Separate atom groups +group membrane type 1 +group adsorbate type 2 + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo kolmogorov/crespi/full 16.0 +#################################################################### +pair_coeff * * rebo CH.airebo NULL C # chemical +pair_coeff * * kolmogorov/crespi/full CC.KC-full C C # long range +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +# calculate the COM +variable adsxcom equal xcm(adsorbate,x) +variable adsycom equal xcm(adsorbate,y) +variable adszcom equal xcm(adsorbate,z) +variable adsvxcom equal vcm(adsorbate,x) +variable adsvycom equal vcm(adsorbate,y) +variable adsvzcom equal vcm(adsorbate,z) + +#### Simulation settings #### +timestep 0.001 +fix subf membrane setforce 0.0 0.0 0.0 +fix thermostat all nve + +compute 0 all pair rebo +compute 1 all pair kolmogorov/crespi/full +variable REBO equal c_0 +variable KC equal c_1 + +############################ + +# Output +thermo 100 +thermo_style custom step etotal pe ke v_REBO v_KC temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom +thermo_modify line one format float %.10f +thermo_modify flush yes norm no lost warn #ignore + +#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu +#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes + +###### Run molecular dynamics ###### +run 1000 diff --git a/examples/USER/misc/kolmogorov_crespi_full/log.16Mar18.bilayer-graphene.g++.1 b/examples/USER/misc/kolmogorov_crespi_full/log.16Mar18.bilayer-graphene.g++.1 new file mode 100644 index 0000000000..a06b3effdd --- /dev/null +++ b/examples/USER/misc/kolmogorov_crespi_full/log.16Mar18.bilayer-graphene.g++.1 @@ -0,0 +1,136 @@ +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use 2 atom types so that inter- and intra-layer +# interactions can be specified separately +# read lammps data file +read_data Bi_gr_AB_stack_2L_noH_300K.data + orthogonal box = (0 0 0) to (42.6 41.8117 100) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1360 atoms + reading velocities ... + 1360 velocities + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors +mass 1 12.0107 # carbon mass (g/mole) | membrane +mass 2 12.0107 # carbon mass (g/mole) | adsorbate +# Separate atom groups +group membrane type 1 +680 atoms in group membrane +group adsorbate type 2 +680 atoms in group adsorbate + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo kolmogorov/crespi/full 16.0 +#################################################################### +pair_coeff * * rebo CH.airebo NULL C # chemical +Reading potential file CH.airebo with DATE: 2011-10-25 +pair_coeff * * kolmogorov/crespi/full CC.KC-full C C # long range +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +# calculate the COM +variable adsxcom equal xcm(adsorbate,x) +variable adsycom equal xcm(adsorbate,y) +variable adszcom equal xcm(adsorbate,z) +variable adsvxcom equal vcm(adsorbate,x) +variable adsvycom equal vcm(adsorbate,y) +variable adsvzcom equal vcm(adsorbate,z) + +#### Simulation settings #### +timestep 0.001 +fix subf membrane setforce 0.0 0.0 0.0 +fix thermostat all nve + +compute 0 all pair rebo +compute 1 all pair kolmogorov/crespi/full +variable REBO equal c_0 +variable KC equal c_1 + +############################ + +# Output +thermo 100 +thermo_style custom step etotal pe ke v_REBO v_KC temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom +thermo_modify line one format float %.10f +thermo_modify flush yes norm no lost warn #ignore + +#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu +#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes + +###### Run molecular dynamics ###### +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 5 5 12 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair rebo, perpetual, skip from (2) + attributes: full, newton on, ghost + pair build: skip/ghost + stencil: none + bin: none + (2) pair kolmogorov/crespi/full, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 16.96 | 16.96 | 16.96 Mbytes +Step TotEng PotEng KinEng v_REBO v_KC Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom + 0 -5025.3867722725 -5040.0767391239 14.6899668514 -5011.2636297759 -28.8131093480 83.6251135127 22.0155657205 20.2812150219 3.4623630945 0.0282287195 0.0535565745 0.2193320108 + 100 -5025.3962433293 -5041.3829775585 15.9867342292 -5012.5109377234 -28.8720398351 91.0071804888 22.0181858078 20.2867731676 3.4456714402 0.0241525932 0.0573807336 -0.5235069014 + 200 -5025.3942568861 -5041.9638220670 16.5695651809 -5012.7804299195 -29.1833921475 94.3250439654 22.0203529515 20.2926376511 3.3740502908 0.0186420748 0.0595018114 -0.7867265577 + 300 -5025.3919463074 -5040.9705419367 15.5785956293 -5012.0510295102 -28.9195124265 88.6837826830 22.0218424095 20.2984380400 3.3199036613 0.0106250874 0.0544668352 -0.1513745908 + 400 -5025.3965376948 -5041.6929964127 16.2964587179 -5012.6418090677 -29.0511873450 92.7703393702 22.0224243957 20.3034636122 3.3515794172 0.0006844935 0.0458598502 0.6967704496 + 500 -5025.4050172900 -5042.1712310053 16.7662137153 -5013.1850218645 -28.9862091408 95.4444989087 22.0220673443 20.3074634962 3.4286173278 -0.0078273439 0.0340764532 0.6845095066 + 600 -5025.3985715734 -5041.2158947893 15.8173232159 -5012.4875319345 -28.7283628548 90.0427797270 22.0209262700 20.3103065099 3.4653840648 -0.0141442608 0.0229602847 0.0009001093 + 700 -5025.3997561572 -5041.6276721306 16.2279159734 -5012.7093581188 -28.9183140118 92.3801482386 22.0191651506 20.3120184840 3.4291788224 -0.0208485646 0.0104216414 -0.6668311564 + 800 -5025.3967603736 -5042.3401685987 16.9434082251 -5013.3044877099 -29.0356808888 96.4532085367 22.0167259920 20.3122737443 3.3535033285 -0.0279747378 -0.0060833621 -0.7003492925 + 900 -5025.3984542801 -5042.2820667481 16.8836124680 -5013.4066841442 -28.8753826039 96.1128111061 22.0136711877 20.3107854823 3.3206430872 -0.0331979094 -0.0237440547 0.1335648638 + 1000 -5025.3988185618 -5041.9160822433 16.5172636815 -5012.8147737982 -29.1013084450 94.0273088606 22.0102627032 20.3075977018 3.3736867454 -0.0340065996 -0.0390649991 0.7872380119 +Loop time of 156.142 on 1 procs for 1000 steps with 1360 atoms + +Performance: 0.553 ns/day, 43.373 hours/ns, 6.404 timesteps/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 155.99 | 155.99 | 155.99 | 0.0 | 99.90 +Bond | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.084217 | 0.084217 | 0.084217 | 0.0 | 0.05 +Output | 0.0016122 | 0.0016122 | 0.0016122 | 0.0 | 0.00 +Modify | 0.034797 | 0.034797 | 0.034797 | 0.0 | 0.02 +Other | | 0.02838 | | | 0.02 + +Nlocal: 1360 ave 1360 max 1360 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7964 ave 7964 max 7964 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 265206 ave 265206 max 265206 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 265206 +Ave neighs/atom = 195.004 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:02:36 diff --git a/examples/USER/misc/kolmogorov_crespi_full/log.16Mar18.bilayer-graphene.g++.4 b/examples/USER/misc/kolmogorov_crespi_full/log.16Mar18.bilayer-graphene.g++.4 new file mode 100644 index 0000000000..58322f9ce0 --- /dev/null +++ b/examples/USER/misc/kolmogorov_crespi_full/log.16Mar18.bilayer-graphene.g++.4 @@ -0,0 +1,136 @@ +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use 2 atom types so that inter- and intra-layer +# interactions can be specified separately +# read lammps data file +read_data Bi_gr_AB_stack_2L_noH_300K.data + orthogonal box = (0 0 0) to (42.6 41.8117 100) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 1360 atoms + reading velocities ... + 1360 velocities + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors +mass 1 12.0107 # carbon mass (g/mole) | membrane +mass 2 12.0107 # carbon mass (g/mole) | adsorbate +# Separate atom groups +group membrane type 1 +680 atoms in group membrane +group adsorbate type 2 +680 atoms in group adsorbate + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo kolmogorov/crespi/full 16.0 +#################################################################### +pair_coeff * * rebo CH.airebo NULL C # chemical +Reading potential file CH.airebo with DATE: 2011-10-25 +pair_coeff * * kolmogorov/crespi/full CC.KC-full C C # long range +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +# calculate the COM +variable adsxcom equal xcm(adsorbate,x) +variable adsycom equal xcm(adsorbate,y) +variable adszcom equal xcm(adsorbate,z) +variable adsvxcom equal vcm(adsorbate,x) +variable adsvycom equal vcm(adsorbate,y) +variable adsvzcom equal vcm(adsorbate,z) + +#### Simulation settings #### +timestep 0.001 +fix subf membrane setforce 0.0 0.0 0.0 +fix thermostat all nve + +compute 0 all pair rebo +compute 1 all pair kolmogorov/crespi/full +variable REBO equal c_0 +variable KC equal c_1 + +############################ + +# Output +thermo 100 +thermo_style custom step etotal pe ke v_REBO v_KC temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom +thermo_modify line one format float %.10f +thermo_modify flush yes norm no lost warn #ignore + +#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu +#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes + +###### Run molecular dynamics ###### +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 5 5 12 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair rebo, perpetual, skip from (2) + attributes: full, newton on, ghost + pair build: skip/ghost + stencil: none + bin: none + (2) pair kolmogorov/crespi/full, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 11.13 | 11.13 | 11.13 Mbytes +Step TotEng PotEng KinEng v_REBO v_KC Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom + 0 -5025.3867722725 -5040.0767391239 14.6899668514 -5011.2636297759 -28.8131093480 83.6251135127 22.0155657205 20.2812150219 3.4623630945 0.0282287195 0.0535565745 0.2193320108 + 100 -5025.3962433293 -5041.3829775585 15.9867342292 -5012.5109377234 -28.8720398351 91.0071804888 22.0181858078 20.2867731676 3.4456714402 0.0241525932 0.0573807336 -0.5235069014 + 200 -5025.3942568861 -5041.9638220670 16.5695651809 -5012.7804299195 -29.1833921475 94.3250439654 22.0203529515 20.2926376511 3.3740502908 0.0186420748 0.0595018114 -0.7867265577 + 300 -5025.3919463074 -5040.9705419367 15.5785956293 -5012.0510295103 -28.9195124265 88.6837826830 22.0218424095 20.2984380400 3.3199036613 0.0106250874 0.0544668352 -0.1513745908 + 400 -5025.3965376948 -5041.6929964127 16.2964587179 -5012.6418090677 -29.0511873450 92.7703393702 22.0224243957 20.3034636122 3.3515794172 0.0006844935 0.0458598502 0.6967704496 + 500 -5025.4050172900 -5042.1712310053 16.7662137153 -5013.1850218645 -28.9862091408 95.4444989088 22.0220673443 20.3074634962 3.4286173278 -0.0078273439 0.0340764532 0.6845095066 + 600 -5025.3985715734 -5041.2158947893 15.8173232159 -5012.4875319345 -28.7283628548 90.0427797270 22.0209262700 20.3103065099 3.4653840648 -0.0141442608 0.0229602847 0.0009001093 + 700 -5025.3997561572 -5041.6276721306 16.2279159734 -5012.7093581188 -28.9183140118 92.3801482386 22.0191651506 20.3120184840 3.4291788224 -0.0208485646 0.0104216414 -0.6668311564 + 800 -5025.3967603736 -5042.3401685987 16.9434082251 -5013.3044877099 -29.0356808888 96.4532085367 22.0167259920 20.3122737443 3.3535033285 -0.0279747378 -0.0060833621 -0.7003492925 + 900 -5025.3984542801 -5042.2820667481 16.8836124680 -5013.4066841442 -28.8753826039 96.1128111061 22.0136711877 20.3107854823 3.3206430872 -0.0331979094 -0.0237440547 0.1335648638 + 1000 -5025.3988185618 -5041.9160822433 16.5172636815 -5012.8147737983 -29.1013084450 94.0273088606 22.0102627032 20.3075977018 3.3736867454 -0.0340065996 -0.0390649991 0.7872380119 +Loop time of 42.5422 on 4 procs for 1000 steps with 1360 atoms + +Performance: 2.031 ns/day, 11.817 hours/ns, 23.506 timesteps/s +98.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 39.928 | 40.992 | 42.377 | 15.8 | 96.36 +Bond | 0.0003643 | 0.00043392 | 0.00048113 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.12253 | 1.5076 | 2.5698 | 82.1 | 3.54 +Output | 0.0012577 | 0.0013637 | 0.0016453 | 0.4 | 0.00 +Modify | 0.010833 | 0.012247 | 0.013317 | 0.9 | 0.03 +Other | | 0.02864 | | | 0.07 + +Nlocal: 340 ave 344 max 334 min +Histogram: 1 0 0 0 0 0 1 0 1 1 +Nghost: 4628 ave 4634 max 4624 min +Histogram: 1 0 1 0 1 0 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 66301.5 ave 67860 max 63963 min +Histogram: 1 0 0 0 0 0 1 0 1 1 + +Total # of neighbors = 265206 +Ave neighs/atom = 195.004 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:42 diff --git a/examples/USER/misc/kolmogorov_crespi_z/CC.KC b/examples/USER/misc/kolmogorov_crespi_z/CC.KC new file mode 120000 index 0000000000..60708ac160 --- /dev/null +++ b/examples/USER/misc/kolmogorov_crespi_z/CC.KC @@ -0,0 +1 @@ +../../../../potentials/CC.KC \ No newline at end of file diff --git a/examples/USER/misc/kolmogorov_crespi_z/CH.airebo b/examples/USER/misc/kolmogorov_crespi_z/CH.airebo new file mode 120000 index 0000000000..e43e44c133 --- /dev/null +++ b/examples/USER/misc/kolmogorov_crespi_z/CH.airebo @@ -0,0 +1 @@ +../../../../potentials/CH.airebo \ No newline at end of file diff --git a/examples/USER/misc/kolmogorov_crespi/data.bilayer-graphene b/examples/USER/misc/kolmogorov_crespi_z/data.bilayer-graphene similarity index 100% rename from examples/USER/misc/kolmogorov_crespi/data.bilayer-graphene rename to examples/USER/misc/kolmogorov_crespi_z/data.bilayer-graphene diff --git a/examples/USER/misc/kolmogorov_crespi/data.graphene-adsorbant b/examples/USER/misc/kolmogorov_crespi_z/data.graphene-adsorbant similarity index 100% rename from examples/USER/misc/kolmogorov_crespi/data.graphene-adsorbant rename to examples/USER/misc/kolmogorov_crespi_z/data.graphene-adsorbant diff --git a/examples/USER/misc/kolmogorov_crespi/in.atom-diffusion b/examples/USER/misc/kolmogorov_crespi_z/in.atom-diffusion similarity index 100% rename from examples/USER/misc/kolmogorov_crespi/in.atom-diffusion rename to examples/USER/misc/kolmogorov_crespi_z/in.atom-diffusion diff --git a/examples/USER/misc/kolmogorov_crespi/in.bilayer-graphene b/examples/USER/misc/kolmogorov_crespi_z/in.bilayer-graphene similarity index 100% rename from examples/USER/misc/kolmogorov_crespi/in.bilayer-graphene rename to examples/USER/misc/kolmogorov_crespi_z/in.bilayer-graphene diff --git a/examples/USER/misc/kolmogorov_crespi/log.atom-diffusion b/examples/USER/misc/kolmogorov_crespi_z/log.16Mar18.atom-diffusion.g++.1 similarity index 91% rename from examples/USER/misc/kolmogorov_crespi/log.atom-diffusion rename to examples/USER/misc/kolmogorov_crespi_z/log.16Mar18.atom-diffusion.g++.1 index 5ed6542217..a79617f7c4 100644 --- a/examples/USER/misc/kolmogorov_crespi/log.atom-diffusion +++ b/examples/USER/misc/kolmogorov_crespi_z/log.16Mar18.atom-diffusion.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (17 Nov 2016) +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task # Initialization units metal boundary p p p @@ -51,13 +52,23 @@ thermo_modify line one format float %14.8f ###### Run molecular dynamics ###### run 10000 Neighbor list info ... - 2 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 16 ghost atom cutoff = 16 - binsize = 8 -> bins = 3 3 7 -Memory usage per processor = 2.48399 Mbytes + binsize = 8, bins = 3 3 7 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair kolmogorov/crespi/z, perpetual, skip from (2) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.206 | 3.206 | 3.206 Mbytes Step Time TotEng PotEng Temp c_COM1[3] c_COM2[3] 0 0.00000000 -0.02562011 -0.02562011 0.00000000 0.00000000 3.30000000 100 0.01000000 -0.02562011 -0.02584808 0.01377831 0.00000000 3.30302413 @@ -160,20 +171,20 @@ Step Time TotEng PotEng Temp c_COM1[3] c_COM2[3] 9800 0.98000000 -0.02562012 -0.05705439 1.89989139 0.00000000 3.27725394 9900 0.99000000 -0.02562012 -0.05592079 1.83137685 0.00000000 3.25026233 10000 1.00000000 -0.02562012 -0.05404919 1.71825669 0.00000000 3.22110695 -Loop time of 0.381846 on 1 procs for 10000 steps with 129 atoms +Loop time of 0.34689 on 1 procs for 10000 steps with 129 atoms -Performance: 226.269 ns/day, 0.106 hours/ns, 26188.568 timesteps/s -131.8% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 249.070 ns/day, 0.096 hours/ns, 28827.585 timesteps/s +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.30936 | 0.30936 | 0.30936 | 0.0 | 81.02 -Neigh | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.04 -Comm | 0.051287 | 0.051287 | 0.051287 | 0.0 | 13.43 -Output | 0.00181 | 0.00181 | 0.00181 | 0.0 | 0.47 -Modify | 0.005645 | 0.005645 | 0.005645 | 0.0 | 1.48 -Other | | 0.01361 | | | 3.56 +Pair | 0.2028 | 0.2028 | 0.2028 | 0.0 | 58.46 +Neigh | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.06 +Comm | 0.10656 | 0.10656 | 0.10656 | 0.0 | 30.72 +Output | 0.0015109 | 0.0015109 | 0.0015109 | 0.0 | 0.44 +Modify | 0.011605 | 0.011605 | 0.011605 | 0.0 | 3.35 +Other | | 0.0242 | | | 6.98 Nlocal: 129 ave 129 max 129 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/misc/kolmogorov_crespi_z/log.16Mar18.atom-diffusion.g++.4 b/examples/USER/misc/kolmogorov_crespi_z/log.16Mar18.atom-diffusion.g++.4 new file mode 100644 index 0000000000..6941777790 --- /dev/null +++ b/examples/USER/misc/kolmogorov_crespi_z/log.16Mar18.atom-diffusion.g++.4 @@ -0,0 +1,200 @@ +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style atomic +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use 2 atom types so that inter- and intra-layer +# interactions can be specified separately +read_data data.graphene-adsorbant # read lammps data file + orthogonal box = (0 0 -10) to (17.04 19.6761 40) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 129 atoms +mass 1 12.0107 # carbon mass (g/mole) | membrane +mass 2 12.0107 # carbon mass (g/mole) | adsorbate +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes +# Separate atom groups +group membrane type 1 +128 atoms in group membrane +group adsorbant type 2 +1 atoms in group adsorbant + +######################## Potential defition ######################## +pair_style hybrid/overlay kolmogorov/crespi/z 14.0 +#################################################################### +pair_coeff * * none +pair_coeff 1 2 kolmogorov/crespi/z CC.KC C C # long-range +#################################################################### + +#### Simulation settings #### +timestep 0.0001 +fix thermostat adsorbant nve +fix rigid_membrane membrane setforce 0 0 0 +compute COM1 membrane com +compute COM2 adsorbant com +############################ + +# Output +#dump 1 all xyz 100 trajec.xyz +#dump_modify 1 format line "%s %12.6f %12.6f %12.6f" element "C" "C" +thermo 100 +thermo_style custom step time etotal pe temp c_COM1[3] c_COM2[3] # spcpu +thermo_modify line one format float %14.8f + +###### Run molecular dynamics ###### +run 10000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 16 + ghost atom cutoff = 16 + binsize = 8, bins = 3 3 7 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair kolmogorov/crespi/z, perpetual, skip from (2) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.167 | 3.167 | 3.168 Mbytes +Step Time 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0.26000000 -0.02562011 -0.02826867 0.16007955 0.00000000 4.03395384 + 2700 0.27000000 -0.02562011 -0.02788403 0.13683143 0.00000000 4.05310113 + 2800 0.28000000 -0.02562011 -0.02753171 0.11553708 0.00000000 4.07062542 + 2900 0.29000000 -0.02562011 -0.02721220 0.09622581 0.00000000 4.08652629 + 3000 0.30000000 -0.02562011 -0.02692571 0.07891041 0.00000000 4.10080498 + 3100 0.31000000 -0.02562011 -0.02667226 0.06359229 0.00000000 4.11346382 + 3200 0.32000000 -0.02562011 -0.02645177 0.05026555 0.00000000 4.12450573 + 3300 0.33000000 -0.02562011 -0.02626406 0.03892009 0.00000000 4.13393390 + 3400 0.34000000 -0.02562011 -0.02610893 0.02954399 0.00000000 4.14175142 + 3500 0.35000000 -0.02562011 -0.02598618 0.02212545 0.00000000 4.14796110 + 3600 0.36000000 -0.02562011 -0.02589566 0.01665409 0.00000000 4.15256529 + 3700 0.37000000 -0.02562011 -0.02583722 0.01312208 0.00000000 4.15556569 + 3800 0.38000000 -0.02562011 -0.02581079 0.01152492 0.00000000 4.15696329 + 3900 0.39000000 -0.02562011 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0.00000000 4.00709829 + 5300 0.53000000 -0.02562011 -0.02935502 0.22573844 0.00000000 3.98416189 + 5400 0.54000000 -0.02562011 -0.02985670 0.25605986 0.00000000 3.95959511 + 5500 0.55000000 -0.02562011 -0.03038669 0.28809268 0.00000000 3.93341053 + 5600 0.56000000 -0.02562011 -0.03094143 0.32162137 0.00000000 3.90562766 + 5700 0.57000000 -0.02562011 -0.03151597 0.35634628 0.00000000 3.87627492 + 5800 0.58000000 -0.02562011 -0.03210361 0.39186361 0.00000000 3.84539210 + 5900 0.59000000 -0.02562011 -0.03269556 0.42764084 0.00000000 3.81303330 + 6000 0.60000000 -0.02562011 -0.03328042 0.46299030 0.00000000 3.77927044 + 6100 0.61000000 -0.02562011 -0.03384380 0.49704060 0.00000000 3.74419758 + 6200 0.62000000 -0.02562011 -0.03436783 0.52871353 0.00000000 3.70793588 + 6300 0.63000000 -0.02562011 -0.03483104 0.55670974 0.00000000 3.67063945 + 6400 0.64000000 -0.02562011 -0.03520832 0.57951248 0.00000000 3.63250187 + 6500 0.65000000 -0.02562011 -0.03547159 0.59542438 0.00000000 3.59376331 + 6600 0.66000000 -0.02562011 -0.03559125 0.60265655 0.00000000 3.55471782 + 6700 0.67000000 -0.02562011 -0.03553879 0.59948637 0.00000000 3.51572023 + 6800 0.68000000 -0.02562011 -0.03529110 0.58451568 0.00000000 3.47719153 + 6900 0.69000000 -0.02562011 -0.03483635 0.55703035 0.00000000 3.43962129 + 7000 0.70000000 -0.02562011 -0.03418150 0.51745146 0.00000000 3.40356509 + 7100 0.71000000 -0.02562011 -0.03336032 0.46781889 0.00000000 3.36963482 + 7200 0.72000000 -0.02562011 -0.03243997 0.41219328 0.00000000 3.33847933 + 7300 0.73000000 -0.02562011 -0.03152342 0.35679665 0.00000000 3.31075400 + 7400 0.74000000 -0.02562011 -0.03074422 0.30970201 0.00000000 3.28707906 + 7500 0.75000000 -0.02562011 -0.03025182 0.27994115 0.00000000 3.26798907 + 7600 0.76000000 -0.02562011 -0.03018799 0.27608346 0.00000000 3.25387900 + 7700 0.77000000 -0.02562011 -0.03065928 0.30456818 0.00000000 3.24495492 + 7800 0.78000000 -0.02562011 -0.03171321 0.36826788 0.00000000 3.24119821 + 7900 0.79000000 -0.02562011 -0.03332635 0.46576624 0.00000000 3.24235091 + 8000 0.80000000 -0.02562011 -0.03540847 0.59160963 0.00000000 3.24792582 + 8100 0.81000000 -0.02562011 -0.03782107 0.73742737 0.00000000 3.25723999 + 8200 0.82000000 -0.02562011 -0.04040358 0.89351498 0.00000000 3.26946524 + 8300 0.83000000 -0.02562011 -0.04299943 1.05040805 0.00000000 3.28368734 + 8400 0.84000000 -0.02562011 -0.04547588 1.20008497 0.00000000 3.29896495 + 8500 0.85000000 -0.02562011 -0.04773539 1.33664998 0.00000000 3.31438148 + 8600 0.86000000 -0.02562011 -0.04971913 1.45654768 0.00000000 3.32908572 + 8700 0.87000000 -0.02562011 -0.05140498 1.55844058 0.00000000 3.34231951 + 8800 0.88000000 -0.02562011 -0.05280154 1.64284923 0.00000000 3.35343297 + 8900 0.89000000 -0.02562011 -0.05394019 1.71166905 0.00000000 3.36188901 + 9000 0.90000000 -0.02562011 -0.05486563 1.76760281 0.00000000 3.36725955 + 9100 0.91000000 -0.02562011 -0.05562624 1.81357448 0.00000000 3.36921674 + 9200 0.92000000 -0.02562011 -0.05626439 1.85214388 0.00000000 3.36752214 + 9300 0.93000000 -0.02562011 -0.05680723 1.88495335 0.00000000 3.36201704 + 9400 0.94000000 -0.02562011 -0.05725852 1.91222952 0.00000000 3.35261669 + 9500 0.95000000 -0.02562011 -0.05759110 1.93233038 0.00000000 3.33931122 + 9600 0.96000000 -0.02562011 -0.05774152 1.94142215 0.00000000 3.32217490 + 9700 0.97000000 -0.02562011 -0.05760814 1.93336063 0.00000000 3.30138553 + 9800 0.98000000 -0.02562012 -0.05705439 1.89989139 0.00000000 3.27725394 + 9900 0.99000000 -0.02562012 -0.05592079 1.83137685 0.00000000 3.25026233 + 10000 1.00000000 -0.02562012 -0.05404919 1.71825669 0.00000000 3.22110695 +Loop time of 0.524797 on 4 procs for 10000 steps with 129 atoms + +Performance: 164.635 ns/day, 0.146 hours/ns, 19054.971 timesteps/s +97.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.043099 | 0.060851 | 0.10153 | 9.7 | 11.60 +Neigh | 6.2704e-05 | 6.628e-05 | 6.8188e-05 | 0.0 | 0.01 +Comm | 0.35059 | 0.39384 | 0.41232 | 4.0 | 75.05 +Output | 0.0028515 | 0.0031345 | 0.0037408 | 0.6 | 0.60 +Modify | 0.0063083 | 0.0065277 | 0.0066838 | 0.2 | 1.24 +Other | | 0.06038 | | | 11.50 + +Nlocal: 32.25 ave 33 max 32 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 1305.75 ave 1306 max 1305 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 72.5 ave 144 max 43 min +Histogram: 2 1 0 0 0 0 0 0 0 1 + +Total # of neighbors = 290 +Ave neighs/atom = 2.24806 +Neighbor list builds = 1 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/USER/misc/kolmogorov_crespi_z/log.16Mar18.bilayer-graphene.g++.1 b/examples/USER/misc/kolmogorov_crespi_z/log.16Mar18.bilayer-graphene.g++.1 new file mode 100644 index 0000000000..3ba8bfd5df --- /dev/null +++ b/examples/USER/misc/kolmogorov_crespi_z/log.16Mar18.bilayer-graphene.g++.1 @@ -0,0 +1,208 @@ +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style atomic +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use 2 atom types so that inter- and intra-layer +# interactions can be specified separately +read_data data.bilayer-graphene # read lammps data file + orthogonal box = (0 0 -20) to (17.04 19.6761 40) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 256 atoms +mass 1 12.0107 # carbon mass (g/mole) | membrane +mass 2 12.0107 # carbon mass (g/mole) | adsorbate +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes +# Separate atom groups +group membrane type 1 +128 atoms in group membrane +group adsorbant type 2 +128 atoms in group adsorbant + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo kolmogorov/crespi/z 14.0 +#################################################################### +pair_coeff * * rebo CH.airebo C C # chemical +Reading potential file CH.airebo with DATE: 2011-10-25 +pair_coeff 1 2 kolmogorov/crespi/z CC.KC C C # long-range +#################################################################### + +#### Simulation settings #### +timestep 0.0001 +velocity all create 300.0 12345 +fix thermostat all nve +compute COM1 membrane com +compute COM2 adsorbant com +############################ + +# Output +#dump 1 all xyz 100 trajec.xyz +#dump_modify 1 format line "%s %12.6f %12.6f %12.6f" element "C" "C" +thermo 10 +thermo_style custom step time etotal pe temp c_COM1[3] c_COM2[3] # spcpu +thermo_modify line one format float %14.8f + +###### Run molecular dynamics ###### +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 16 + ghost atom cutoff = 16 + binsize = 8, bins = 3 3 8 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair rebo, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (2) pair kolmogorov/crespi/z, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.998 | 4.998 | 4.998 Mbytes +Step Time TotEng PotEng Temp c_COM1[3] c_COM2[3] + 0 0.00000000 -1888.67041214 -1898.55881323 300.00000000 0.00000000 3.30000000 + 10 0.00100000 -1888.67037221 -1898.21029897 289.42778520 -0.00020126 3.30020126 + 20 0.00200000 -1888.67021541 -1897.22943612 259.67456089 -0.00041357 3.30041357 + 30 0.00300000 -1888.66999308 -1895.86681311 218.34126559 -0.00063673 3.30063673 + 40 0.00400000 -1888.66978354 -1894.47163830 176.02000692 -0.00087055 3.30087055 + 50 0.00500000 -1888.66966068 -1893.37123377 142.63902862 -0.00111486 3.30111486 + 60 0.00600000 -1888.66966132 -1892.75822749 124.04127205 -0.00136952 3.30136952 + 70 0.00700000 -1888.66976974 -1892.63445751 120.28297808 -0.00163441 3.30163441 + 80 0.00800000 -1888.66992867 -1892.83467462 126.35245792 -0.00190946 3.30190946 + 90 0.00900000 -1888.67006868 -1893.11387069 134.81862145 -0.00219458 3.30219458 + 100 0.01000000 -1888.67013621 -1893.25481851 139.09272853 -0.00248973 3.30248973 + 110 0.01100000 -1888.67011201 -1893.15155790 135.96068294 -0.00279489 3.30279489 + 120 0.01200000 -1888.67001496 -1892.84002960 126.51230266 -0.00311004 3.30311004 + 130 0.01300000 -1888.66988997 -1892.47004238 115.29120968 -0.00343519 3.30343519 + 140 0.01400000 -1888.66979230 -1892.23503116 108.16426723 -0.00377038 3.30377038 + 150 0.01500000 -1888.66976478 -1892.28630583 109.72070257 -0.00411562 3.30411562 + 160 0.01600000 -1888.66982054 -1892.66640611 121.25071190 -0.00447099 3.30447099 + 170 0.01700000 -1888.66993790 -1893.28862637 140.12442721 -0.00483654 3.30483654 + 180 0.01800000 -1888.67007017 -1893.97029258 160.80119589 -0.00521235 3.30521235 + 190 0.01900000 -1888.67016712 -1894.50458787 177.00801243 -0.00559851 3.30559851 + 200 0.02000000 -1888.67019459 -1894.73890106 184.11590729 -0.00599512 3.30599512 + 210 0.02100000 -1888.67014420 -1894.62906014 180.78501932 -0.00640230 3.30640230 + 220 0.02200000 -1888.67003680 -1894.25249103 169.36370738 -0.00682016 3.30682016 + 230 0.02300000 -1888.66991386 -1893.77601613 154.91186767 -0.00724883 3.30724883 + 240 0.02400000 -1888.66982525 -1893.38995084 143.20188490 -0.00768845 3.30768845 + 250 0.02500000 -1888.66980630 -1893.23138936 138.39193056 -0.00813913 3.30813913 + 260 0.02600000 -1888.66986130 -1893.32993923 141.38012476 -0.00860097 3.30860097 + 270 0.02700000 -1888.66996305 -1893.60070606 149.59171763 -0.00907408 3.30907408 + 280 0.02800000 -1888.67006686 -1893.88587226 158.24010433 -0.00955849 3.30955849 + 290 0.02900000 -1888.67012981 -1894.02402669 162.42960292 -0.01005424 3.31005424 + 300 0.03000000 -1888.67012722 -1893.91715234 159.18726627 -0.01056129 3.31056129 + 310 0.03100000 -1888.67005731 -1893.57037242 148.66857852 -0.01107957 3.31107957 + 320 0.03200000 -1888.66994573 -1893.09358619 134.20694883 -0.01160898 3.31160898 + 330 0.03300000 -1888.66983589 -1892.66132663 121.09614207 -0.01214935 3.31214935 + 340 0.03400000 -1888.66977410 -1892.44446345 114.51869676 -0.01270046 3.31270046 + 350 0.03500000 -1888.66978826 -1892.53901235 117.38674604 -0.01326207 3.31326207 + 360 0.03600000 -1888.66987439 -1892.92337288 129.04508371 -0.01383390 3.31383390 + 370 0.03700000 -1888.66999800 -1893.46445570 145.45701555 -0.01441561 3.31441561 + 380 0.03800000 -1888.67010960 -1893.97065516 160.81100020 -0.01500688 3.31500688 + 390 0.03900000 -1888.67016540 -1894.26835818 169.84119247 -0.01560734 3.31560734 + 400 0.04000000 -1888.67014667 -1894.26967975 169.88185546 -0.01621664 3.31621664 + 410 0.04100000 -1888.67006166 -1894.00321069 161.80014280 -0.01683442 3.31683442 + 420 0.04200000 -1888.66994367 -1893.60086324 149.59707418 -0.01746033 3.31746033 + 430 0.04300000 -1888.66984058 -1893.24559841 138.82197275 -0.01809405 3.31809405 + 440 0.04400000 -1888.66979399 -1893.09727874 134.32357877 -0.01873527 3.31873527 + 450 0.04500000 -1888.66982139 -1893.22837442 138.30000378 -0.01938373 3.31938373 + 460 0.04600000 -1888.66990972 -1893.59670383 149.47191354 -0.02003918 3.32003918 + 470 0.04700000 -1888.67002173 -1894.06542598 163.68887743 -0.02070143 3.32070143 + 480 0.04800000 -1888.67011389 -1894.46010842 175.66018439 -0.02137030 3.32137030 + 490 0.04900000 -1888.67015175 -1894.63688098 181.02206322 -0.02204565 3.32204565 + 500 0.05000000 -1888.67012158 -1894.53632221 177.97216882 -0.02272740 3.32272740 + 510 0.05100000 -1888.67003762 -1894.20444731 167.90610436 -0.02341547 3.32341547 + 520 0.05200000 -1888.66993151 -1893.77231066 154.79891353 -0.02410981 3.32410981 + 530 0.05300000 -1888.66984505 -1893.40525927 143.66572038 -0.02481040 3.32481040 + 540 0.05400000 -1888.66981408 -1893.23762083 138.58074854 -0.02551724 3.32551724 + 550 0.05500000 -1888.66985005 -1893.31793594 141.01630317 -0.02623032 3.32623032 + 560 0.05600000 -1888.66993737 -1893.59069013 149.28862751 -0.02694963 3.32694963 + 570 0.05700000 -1888.67003852 -1893.92089571 159.30352588 -0.02767517 3.32767517 + 580 0.05800000 -1888.67011322 -1894.15124753 166.28980524 -0.02840691 3.32840691 + 590 0.05900000 -1888.67013192 -1894.16548041 166.72104345 -0.02914478 3.32914478 + 600 0.06000000 -1888.67008713 -1893.93443318 159.71275856 -0.02988871 3.32988871 + 610 0.06100000 -1888.66999438 -1893.52841656 147.39760646 -0.03063856 3.33063856 + 620 0.06200000 -1888.66988809 -1893.09235021 134.17119963 -0.03139416 3.33139416 + 630 0.06300000 -1888.66980996 -1892.79172016 125.05288240 -0.03215531 3.33215531 + 640 0.06400000 -1888.66979261 -1892.74755390 123.71346730 -0.03292176 3.33292176 + 650 0.06500000 -1888.66984332 -1892.98665459 130.96590324 -0.03369323 3.33369323 + 660 0.06600000 -1888.66994245 -1893.42999868 144.41332389 -0.03446937 3.33446937 + 670 0.06700000 -1888.67005233 -1893.92310681 159.37018806 -0.03524986 3.33524986 + 680 0.06800000 -1888.67013309 -1894.29451581 170.63575808 -0.03603430 3.33603430 + 690 0.06900000 -1888.67015452 -1894.41878117 174.40514192 -0.03682229 3.33682229 + 700 0.07000000 -1888.67010897 -1894.26288036 169.67671530 -0.03761343 3.33761343 + 710 0.07100000 -1888.67001367 -1893.89812904 158.61357114 -0.03840729 3.33840729 + 720 0.07200000 -1888.66990378 -1893.47348746 145.73388454 -0.03920344 3.33920344 + 730 0.07300000 -1888.66982212 -1893.15984839 136.22099960 -0.04000148 3.34000148 + 740 0.07400000 -1888.66980109 -1893.08373746 133.91254029 -0.04080098 3.34080098 + 750 0.07500000 -1888.66984794 -1893.27755511 139.79127024 -0.04160156 3.34160156 + 760 0.07600000 -1888.66994215 -1893.66837365 151.64528967 -0.04240282 3.34240282 + 770 0.07700000 -1888.67004554 -1894.10941206 165.02263027 -0.04320441 3.34320441 + 780 0.07800000 -1888.67011702 -1894.43947545 175.03411436 -0.04400599 3.34400599 + 790 0.07900000 -1888.67013297 -1894.54590471 178.26254255 -0.04480726 3.34480726 + 800 0.08000000 -1888.67008751 -1894.40384142 173.95392406 -0.04560792 3.34560792 + 810 0.08100000 -1888.66999923 -1894.08389003 164.24973321 -0.04640773 3.34640773 + 820 0.08200000 -1888.66990447 -1893.72313979 153.30795965 -0.04720647 3.34720647 + 830 0.08300000 -1888.66984367 -1893.46839190 145.58111626 -0.04800393 3.34800393 + 840 0.08400000 -1888.66984156 -1893.41412536 143.93481093 -0.04879995 3.34879995 + 850 0.08500000 -1888.66989670 -1893.56426154 148.48805553 -0.04959439 3.34959439 + 860 0.08600000 -1888.66998222 -1893.83463719 156.68827294 -0.05038713 3.35038713 + 870 0.08700000 -1888.67006171 -1894.09325045 164.53181920 -0.05117805 3.35117805 + 880 0.08800000 -1888.67010273 -1894.21712661 168.28880100 -0.05196706 3.35196706 + 890 0.08900000 -1888.67008993 -1894.14263950 166.02935656 -0.05275408 3.35275408 + 900 0.09000000 -1888.67002891 -1893.89014571 158.37090587 -0.05353904 3.35353904 + 910 0.09100000 -1888.66994326 -1893.55535709 148.21649469 -0.05432186 3.35432186 + 920 0.09200000 -1888.66986526 -1893.27257949 139.63979178 -0.05510247 3.35510247 + 930 0.09300000 -1888.66982730 -1893.16330891 136.32582949 -0.05588078 3.35588078 + 940 0.09400000 -1888.66984631 -1893.28643285 140.06065785 -0.05665670 3.35665670 + 950 0.09500000 -1888.66991503 -1893.61245342 149.94957268 -0.05743015 3.35743015 + 960 0.09600000 -1888.67000691 -1894.03423922 162.74316516 -0.05820101 3.35820101 + 970 0.09700000 -1888.67008649 -1894.40848025 174.09469037 -0.05896915 3.35896915 + 980 0.09800000 -1888.67012436 -1894.61056767 180.22458605 -0.05973444 3.35973444 + 990 0.09900000 -1888.67010608 -1894.58107659 179.33042338 -0.06049672 3.36049672 + 1000 0.10000000 -1888.67003981 -1894.34773305 172.25312330 -0.06125581 3.36125581 +Loop time of 3.90147 on 1 procs for 1000 steps with 256 atoms + +Performance: 2.215 ns/day, 10.837 hours/ns, 256.314 timesteps/s +99.4% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.8786 | 3.8786 | 3.8786 | 0.0 | 99.41 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.010816 | 0.010816 | 0.010816 | 0.0 | 0.28 +Output | 0.002461 | 0.002461 | 0.002461 | 0.0 | 0.06 +Modify | 0.0051703 | 0.0051703 | 0.0051703 | 0.0 | 0.13 +Other | | 0.004447 | | | 0.11 + +Nlocal: 256 ave 256 max 256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1721 ave 1721 max 1721 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 37312 ave 37312 max 37312 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 94592 ave 94592 max 94592 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 94592 +Ave neighs/atom = 369.5 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:03 diff --git a/examples/USER/misc/kolmogorov_crespi/log.bilayer-graphene b/examples/USER/misc/kolmogorov_crespi_z/log.16Mar18.bilayer-graphene.g++.4 similarity index 91% rename from examples/USER/misc/kolmogorov_crespi/log.bilayer-graphene rename to examples/USER/misc/kolmogorov_crespi_z/log.16Mar18.bilayer-graphene.g++.4 index 3a5f123633..b2dd551654 100644 --- a/examples/USER/misc/kolmogorov_crespi/log.bilayer-graphene +++ b/examples/USER/misc/kolmogorov_crespi_z/log.16Mar18.bilayer-graphene.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (17 Nov 2016) +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task # Initialization units metal boundary p p p @@ -52,13 +53,28 @@ thermo_modify line one format float %14.8f ###### Run molecular dynamics ###### run 1000 Neighbor list info ... - 3 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 16 ghost atom cutoff = 16 - binsize = 8 -> bins = 3 3 8 -Memory usage per processor = 3.22197 Mbytes + binsize = 8, bins = 3 3 8 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair rebo, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (2) pair kolmogorov/crespi/z, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step Time TotEng PotEng Temp c_COM1[3] c_COM2[3] 0 0.00000000 -1888.67041214 -1898.55881323 300.00000000 0.00000000 3.30000000 10 0.00100000 -1888.67037221 -1898.21029897 289.42778520 -0.00020126 3.30020126 @@ -161,26 +177,26 @@ Step Time TotEng PotEng Temp c_COM1[3] c_COM2[3] 980 0.09800000 -1888.67012436 -1894.61056767 180.22458605 -0.05973444 3.35973444 990 0.09900000 -1888.67010608 -1894.58107659 179.33042338 -0.06049672 3.36049672 1000 0.10000000 -1888.67003981 -1894.34773305 172.25312330 -0.06125581 3.36125581 -Loop time of 2.21183 on 4 procs for 1000 steps with 256 atoms +Loop time of 1.32192 on 4 procs for 1000 steps with 256 atoms -Performance: 3.906 ns/day, 6.144 hours/ns, 452.115 timesteps/s -120.2% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 6.536 ns/day, 3.672 hours/ns, 756.476 timesteps/s +98.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.9363 | 1.9928 | 2.0303 | 2.5 | 90.10 +Pair | 1.1157 | 1.172 | 1.2369 | 4.0 | 88.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.16714 | 0.20465 | 0.26123 | 7.8 | 9.25 -Output | 0.002469 | 0.0028505 | 0.003949 | 1.2 | 0.13 -Modify | 0.002423 | 0.0026275 | 0.002853 | 0.4 | 0.12 -Other | | 0.008904 | | | 0.40 +Comm | 0.071678 | 0.13667 | 0.19304 | 11.8 | 10.34 +Output | 0.0029244 | 0.0031272 | 0.0035112 | 0.4 | 0.24 +Modify | 0.0016961 | 0.0017477 | 0.0017846 | 0.1 | 0.13 +Other | | 0.008334 | | | 0.63 Nlocal: 64 ave 64 max 64 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 1265 ave 1265 max 1265 min Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 11824 ave 11824 max 11824 min +Neighs: 9328 ave 9328 max 9328 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 23648 ave 23648 max 23648 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -189,4 +205,4 @@ Total # of neighbors = 94592 Ave neighs/atom = 369.5 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:02 +Total wall time: 0:00:01 diff --git a/examples/USER/mofff/hkust1.data b/examples/USER/mofff/hkust1.data new file mode 100644 index 0000000000..34d2a0fdbf --- /dev/null +++ b/examples/USER/mofff/hkust1.data @@ -0,0 +1,5970 @@ +LAMMPS data file for mol object with MOF-FF params from www.mofplus.org + + 624 atoms + 792 bonds + 1536 angles + 2688 dihedrals + 288 impropers + 6 atom types + 6 bond types + 8 angle types + 10 dihedral types + 3 improper types + + 0.000000 26.440800 xlo xhi + 0.000000 26.440800 ylo yhi + 0.000000 26.440800 zlo zhi +0.0 0.0 0.0 xy xz yz + +Masses + + 1 12.0107 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW + 2 12.0107 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene + 3 1.0079 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene + 4 63.5460 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW + 5 15.9994 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW + 6 12.0107 # buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW + +Atoms + + 1 1 1 0.15000 8.511363 10.227518 8.511602 # buck6d->(c3_c2h1@ph)|benzene + 2 1 2 -0.12000 9.663229 9.663426 7.945909 # buck6d->(c3_c2h1@ph)|benzene + 3 1 1 0.15000 10.227441 8.511503 8.511368 # buck6d->(c3_c2h1@ph)|benzene + 4 1 2 -0.12000 9.663300 7.945929 9.663330 # buck6d->(c3_c2h1@ph)|benzene + 5 1 1 0.15000 8.511325 8.511388 10.227535 # buck6d->(c3_c2h1@ph)|benzene + 6 1 2 -0.12000 7.945739 9.663310 9.663470 # buck6d->(c3_c2h1@ph)|benzene + 7 1 3 0.12000 10.109919 10.110287 7.050035 # buck6d->(h1_c1@ph)|benzene + 8 1 3 0.12000 10.110158 7.050114 10.110112 # buck6d->(h1_c1@ph)|benzene + 9 1 3 0.12000 7.049841 10.110023 10.110259 # buck6d->(h1_c1@ph)|benzene + 10 1 4 1.06000 7.499041 0.000097 7.499090 # buck6d->(cu5_cu1o4@cu2)|CuPW + 11 1 4 1.06000 5.721043 0.000123 5.721760 # buck6d->(cu5_cu1o4@cu2)|CuPW + 12 1 5 -0.65000 4.840530 -1.387225 6.780507 # buck6d->(o2_c1cu1@co2)|CuPW + 13 1 6 0.62000 5.372812 -1.829110 7.847543 # buck6d->(c3_c1o2@co2)|CuPW + 14 1 5 -0.65000 6.440249 -1.387650 8.379219 # buck6d->(o2_c1cu1@co2)|CuPW + 15 1 5 -0.65000 4.841104 1.387548 6.780755 # buck6d->(o2_c1cu1@co2)|CuPW + 16 1 6 0.62000 5.373309 1.829329 7.847836 # buck6d->(c3_c1o2@co2)|CuPW + 17 1 5 -0.65000 6.440724 1.387871 8.379592 # buck6d->(o2_c1cu1@co2)|CuPW + 18 1 5 -0.65000 6.779575 -1.388074 4.841738 # buck6d->(o2_c1cu1@co2)|CuPW + 19 1 6 0.62000 7.847131 -1.829545 5.373362 # buck6d->(c3_c1o2@co2)|CuPW + 20 1 5 -0.65000 8.379258 -1.387691 6.440418 # buck6d->(o2_c1cu1@co2)|CuPW + 21 1 5 -0.65000 6.779295 1.388308 4.841441 # buck6d->(o2_c1cu1@co2)|CuPW + 22 1 6 0.62000 7.846839 1.829774 5.373125 # buck6d->(c3_c1o2@co2)|CuPW + 23 1 5 -0.65000 8.378904 1.387962 6.440208 # buck6d->(o2_c1cu1@co2)|CuPW + 24 1 1 0.15000 8.511270 -2.993007 -4.708908 # buck6d->(c3_c2h1@ph)|benzene + 25 1 2 -0.12000 9.663288 -3.557042 -5.274424 # buck6d->(c3_c2h1@ph)|benzene + 26 1 1 0.15000 10.227456 -4.709002 -4.708971 # buck6d->(c3_c2h1@ph)|benzene + 27 1 2 -0.12000 9.663390 -5.274613 -3.557016 # buck6d->(c3_c2h1@ph)|benzene + 28 1 1 0.15000 8.511535 -4.709026 -2.992754 # buck6d->(c3_c2h1@ph)|benzene + 29 1 2 -0.12000 7.945844 -3.557174 -3.556922 # buck6d->(c3_c2h1@ph)|benzene + 30 1 3 0.12000 10.110196 -3.110041 -6.170110 # buck6d->(h1_c1@ph)|benzene + 31 1 3 0.12000 10.110157 -6.170515 -3.110298 # buck6d->(h1_c1@ph)|benzene + 32 1 3 0.12000 7.049967 -3.110477 -3.110076 # buck6d->(h1_c1@ph)|benzene + 33 1 4 1.06000 7.498974 13.220478 -5.721375 # buck6d->(cu5_cu1o4@cu2)|CuPW + 34 1 4 1.06000 5.721723 -13.220289 -7.499457 # buck6d->(cu5_cu1o4@cu2)|CuPW + 35 1 5 -0.65000 6.780497 -11.832922 -8.379807 # buck6d->(o2_c1cu1@co2)|CuPW + 36 1 6 0.62000 7.847466 -11.391090 -7.847518 # buck6d->(c3_c1o2@co2)|CuPW + 37 1 5 -0.65000 8.379136 -11.832518 -6.779997 # buck6d->(o2_c1cu1@co2)|CuPW + 38 1 5 -0.65000 6.780824 11.833153 -8.379478 # buck6d->(o2_c1cu1@co2)|CuPW + 39 1 6 0.62000 7.847799 11.391293 -7.847244 # buck6d->(c3_c1o2@co2)|CuPW + 40 1 5 -0.65000 8.379519 11.832732 -6.779737 # buck6d->(o2_c1cu1@co2)|CuPW + 41 1 5 -0.65000 4.841857 -11.832064 -6.440915 # buck6d->(o2_c1cu1@co2)|CuPW + 42 1 6 0.62000 5.373386 -11.390666 -5.373363 # buck6d->(c3_c1o2@co2)|CuPW + 43 1 5 -0.65000 6.440464 -11.832509 -4.841135 # buck6d->(o2_c1cu1@co2)|CuPW + 44 1 5 -0.65000 4.841241 11.832334 -6.441203 # buck6d->(o2_c1cu1@co2)|CuPW + 45 1 6 0.62000 5.372825 11.390858 -5.373695 # buck6d->(c3_c1o2@co2)|CuPW + 46 1 5 -0.65000 6.439927 11.832729 -4.841529 # buck6d->(o2_c1cu1@co2)|CuPW + 47 1 1 0.15000 -2.992911 8.511494 -4.708848 # buck6d->(c3_c2h1@ph)|benzene + 48 1 2 -0.12000 -3.557058 9.663335 -5.274575 # buck6d->(c3_c2h1@ph)|benzene + 49 1 1 0.15000 -4.708922 10.227604 -4.709070 # buck6d->(c3_c2h1@ph)|benzene + 50 1 2 -0.12000 -5.274608 9.663473 -3.557176 # buck6d->(c3_c2h1@ph)|benzene + 51 1 1 0.15000 -4.709132 8.511529 -2.992979 # buck6d->(c3_c2h1@ph)|benzene + 52 1 2 -0.12000 -3.557187 7.945925 -3.556994 # buck6d->(c3_c2h1@ph)|benzene + 53 1 3 0.12000 -3.110356 10.109923 -6.170583 # buck6d->(h1_c1@ph)|benzene + 54 1 3 0.12000 -6.170511 10.110286 -3.110515 # buck6d->(h1_c1@ph)|benzene + 55 1 3 0.12000 -3.110480 7.050049 -3.110170 # buck6d->(h1_c1@ph)|benzene + 56 1 4 1.06000 -7.499259 -0.000141 -7.498795 # buck6d->(cu5_cu1o4@cu2)|CuPW + 57 1 4 1.06000 -5.721249 -0.000151 -5.721463 # buck6d->(cu5_cu1o4@cu2)|CuPW + 58 1 5 -0.65000 -4.841384 -1.387826 -6.780384 # buck6d->(o2_c1cu1@co2)|CuPW + 59 1 6 0.62000 -5.373470 -1.829621 -7.847437 # buck6d->(c3_c1o2@co2)|CuPW + 60 1 5 -0.65000 -6.441010 -1.388185 -8.379170 # buck6d->(o2_c1cu1@co2)|CuPW + 61 1 5 -0.65000 -4.841019 1.387474 -6.780240 # buck6d->(o2_c1cu1@co2)|CuPW + 62 1 6 0.62000 -5.373147 1.829327 -7.847262 # buck6d->(c3_c1o2@co2)|CuPW + 63 1 5 -0.65000 -6.440701 1.387868 -8.378943 # buck6d->(o2_c1cu1@co2)|CuPW + 64 1 5 -0.65000 -6.779589 -1.388034 -4.841127 # buck6d->(o2_c1cu1@co2)|CuPW + 65 1 6 0.62000 -7.847015 -1.829455 -5.372819 # buck6d->(c3_c1o2@co2)|CuPW + 66 1 5 -0.65000 -8.379225 -1.387675 -6.439938 # buck6d->(o2_c1cu1@co2)|CuPW + 67 1 5 -0.65000 -6.779875 1.387669 -4.841177 # buck6d->(o2_c1cu1@co2)|CuPW + 68 1 6 0.62000 -7.847291 1.829136 -5.372820 # buck6d->(c3_c1o2@co2)|CuPW + 69 1 5 -0.65000 -8.379551 1.387268 -6.439913 # buck6d->(o2_c1cu1@co2)|CuPW + 70 1 1 0.15000 -2.992840 -4.709207 8.511555 # buck6d->(c3_c2h1@ph)|benzene + 71 1 2 -0.12000 -3.556778 -3.557266 7.945804 # buck6d->(c3_c2h1@ph)|benzene + 72 1 1 0.15000 -4.708723 -2.992906 8.511175 # buck6d->(c3_c2h1@ph)|benzene + 73 1 2 -0.12000 -5.274412 -3.556902 9.663096 # buck6d->(c3_c2h1@ph)|benzene + 74 1 1 0.15000 -4.709052 -4.708822 10.227435 # buck6d->(c3_c2h1@ph)|benzene + 75 1 2 -0.12000 -3.557127 -5.274597 9.663476 # buck6d->(c3_c2h1@ph)|benzene + 76 1 3 0.12000 -3.109808 -3.110623 7.049972 # buck6d->(h1_c1@ph)|benzene + 77 1 3 0.12000 -6.170267 -3.109948 10.109738 # buck6d->(h1_c1@ph)|benzene + 78 1 3 0.12000 -3.110474 -6.170423 10.110455 # buck6d->(h1_c1@ph)|benzene + 79 1 4 1.06000 -7.499097 13.220344 5.721412 # buck6d->(cu5_cu1o4@cu2)|CuPW + 80 1 4 1.06000 -5.721189 -13.220461 7.498841 # buck6d->(cu5_cu1o4@cu2)|CuPW + 81 1 5 -0.65000 -4.841336 11.832778 6.439781 # buck6d->(o2_c1cu1@co2)|CuPW + 82 1 6 0.62000 -5.373437 11.391033 5.372626 # buck6d->(c3_c1o2@co2)|CuPW + 83 1 5 -0.65000 -6.440805 11.832560 4.840820 # buck6d->(o2_c1cu1@co2)|CuPW + 84 1 5 -0.65000 -4.840683 -11.832921 6.440310 # buck6d->(o2_c1cu1@co2)|CuPW + 85 1 6 0.62000 -5.372868 -11.391140 5.373201 # buck6d->(c3_c1o2@co2)|CuPW + 86 1 5 -0.65000 -6.440282 -11.832640 4.841484 # buck6d->(o2_c1cu1@co2)|CuPW + 87 1 5 -0.65000 -6.779436 11.832347 8.379275 # buck6d->(o2_c1cu1@co2)|CuPW + 88 1 6 0.62000 -7.846868 11.390837 7.847497 # buck6d->(c3_c1o2@co2)|CuPW + 89 1 5 -0.65000 -8.378901 11.832576 6.780336 # buck6d->(o2_c1cu1@co2)|CuPW + 90 1 5 -0.65000 -6.779945 -11.832475 8.378790 # buck6d->(o2_c1cu1@co2)|CuPW + 91 1 6 0.62000 -7.847394 -11.390970 7.847101 # buck6d->(c3_c1o2@co2)|CuPW + 92 1 5 -0.65000 -8.379521 -11.832777 6.779978 # buck6d->(o2_c1cu1@co2)|CuPW + 93 1 4 1.06000 7.498935 7.499097 -0.000096 # buck6d->(cu5_cu1o4@cu2)|CuPW + 94 1 4 1.06000 5.721634 5.721055 -0.000027 # buck6d->(cu5_cu1o4@cu2)|CuPW + 95 1 5 -0.65000 6.780060 4.840449 -1.387512 # buck6d->(o2_c1cu1@co2)|CuPW + 96 1 6 0.62000 7.847107 5.372757 -1.829320 # buck6d->(c3_c1o2@co2)|CuPW + 97 1 5 -0.65000 8.378716 6.440237 -1.387898 # buck6d->(o2_c1cu1@co2)|CuPW + 98 1 5 -0.65000 6.780809 4.841177 1.387428 # buck6d->(o2_c1cu1@co2)|CuPW + 99 1 6 0.62000 7.847879 5.373372 1.829219 # buck6d->(c3_c1o2@co2)|CuPW + 100 1 5 -0.65000 8.379591 6.440817 1.387706 # buck6d->(o2_c1cu1@co2)|CuPW + 101 1 5 -0.65000 4.841688 6.779724 -1.388098 # buck6d->(o2_c1cu1@co2)|CuPW + 102 1 6 0.62000 5.373262 7.847219 -1.829573 # buck6d->(c3_c1o2@co2)|CuPW + 103 1 5 -0.65000 6.440362 8.379445 -1.387779 # buck6d->(o2_c1cu1@co2)|CuPW + 104 1 5 -0.65000 4.841333 6.779413 1.387965 # buck6d->(o2_c1cu1@co2)|CuPW + 105 1 6 0.62000 5.372968 7.846900 1.829427 # buck6d->(c3_c1o2@co2)|CuPW + 106 1 5 -0.65000 6.440067 8.379074 1.387611 # buck6d->(o2_c1cu1@co2)|CuPW + 107 1 4 1.06000 -0.000100 5.721669 5.721032 # buck6d->(cu5_cu1o4@cu2)|CuPW + 108 1 4 1.06000 -0.000003 7.498948 7.499090 # buck6d->(cu5_cu1o4@cu2)|CuPW + 109 1 5 -0.65000 -1.387770 6.440216 8.379026 # buck6d->(o2_c1cu1@co2)|CuPW + 110 1 6 0.62000 -1.829603 5.373135 7.846857 # buck6d->(c3_c1o2@co2)|CuPW + 111 1 5 -0.65000 -1.388227 4.841508 6.779327 # buck6d->(o2_c1cu1@co2)|CuPW + 112 1 5 -0.65000 1.387578 6.439913 8.379094 # buck6d->(o2_c1cu1@co2)|CuPW + 113 1 6 0.62000 1.829462 5.372843 7.846910 # buck6d->(c3_c1o2@co2)|CuPW + 114 1 5 -0.65000 1.387989 4.841219 6.779413 # buck6d->(o2_c1cu1@co2)|CuPW + 115 1 5 -0.65000 -1.387839 8.379652 6.440817 # buck6d->(o2_c1cu1@co2)|CuPW + 116 1 6 0.62000 -1.829317 7.847910 5.373340 # buck6d->(c3_c1o2@co2)|CuPW + 117 1 5 -0.65000 -1.387482 6.780886 4.841157 # buck6d->(o2_c1cu1@co2)|CuPW + 118 1 5 -0.65000 1.387882 8.379065 6.440566 # buck6d->(o2_c1cu1@co2)|CuPW + 119 1 6 0.62000 1.829245 7.847386 5.373025 # buck6d->(c3_c1o2@co2)|CuPW + 120 1 5 -0.65000 1.387369 6.780401 4.840793 # buck6d->(o2_c1cu1@co2)|CuPW + 121 1 4 1.06000 -5.721500 7.499153 13.220484 # buck6d->(cu5_cu1o4@cu2)|CuPW + 122 1 4 1.06000 -7.498868 5.721192 -13.220262 # buck6d->(cu5_cu1o4@cu2)|CuPW + 123 1 5 -0.65000 -6.439922 4.841089 11.832946 # buck6d->(o2_c1cu1@co2)|CuPW + 124 1 6 0.62000 -5.372793 5.373245 11.391120 # buck6d->(c3_c1o2@co2)|CuPW + 125 1 5 -0.65000 -4.841096 6.440660 11.832631 # buck6d->(o2_c1cu1@co2)|CuPW + 126 1 5 -0.65000 -6.440187 4.840996 -11.832629 # buck6d->(o2_c1cu1@co2)|CuPW + 127 1 6 0.62000 -5.373059 5.373161 -11.390863 # buck6d->(c3_c1o2@co2)|CuPW + 128 1 5 -0.65000 -4.841384 6.440612 -11.832335 # buck6d->(o2_c1cu1@co2)|CuPW + 129 1 5 -0.65000 -8.379426 6.779471 11.832581 # buck6d->(o2_c1cu1@co2)|CuPW + 130 1 6 0.62000 -7.847682 7.846929 11.391067 # buck6d->(c3_c1o2@co2)|CuPW + 131 1 5 -0.65000 -6.780577 8.379017 11.832865 # buck6d->(o2_c1cu1@co2)|CuPW + 132 1 5 -0.65000 -8.378810 6.779928 -11.832332 # buck6d->(o2_c1cu1@co2)|CuPW + 133 1 6 0.62000 -7.847144 7.847392 -11.390870 # buck6d->(c3_c1o2@co2)|CuPW + 134 1 5 -0.65000 -6.780036 8.379568 -11.832670 # buck6d->(o2_c1cu1@co2)|CuPW + 135 1 4 1.06000 -13.220418 -7.499243 5.721546 # buck6d->(cu5_cu1o4@cu2)|CuPW + 136 1 4 1.06000 13.220417 -5.721179 7.498824 # buck6d->(cu5_cu1o4@cu2)|CuPW + 137 1 5 -0.65000 -11.832889 -4.841212 6.439769 # buck6d->(o2_c1cu1@co2)|CuPW + 138 1 6 0.62000 -11.391005 -5.373398 5.372742 # buck6d->(c3_c1o2@co2)|CuPW + 139 1 5 -0.65000 -11.832425 -6.440917 4.841067 # buck6d->(o2_c1cu1@co2)|CuPW + 140 1 5 -0.65000 11.832850 -4.841033 6.440096 # buck6d->(o2_c1cu1@co2)|CuPW + 141 1 6 0.62000 11.391015 -5.373241 5.373065 # buck6d->(c3_c1o2@co2)|CuPW + 142 1 5 -0.65000 11.832418 -6.440767 4.841407 # buck6d->(o2_c1cu1@co2)|CuPW + 143 1 5 -0.65000 -11.832415 -6.779606 8.379007 # buck6d->(o2_c1cu1@co2)|CuPW + 144 1 6 0.62000 -11.391012 -7.847121 7.847366 # buck6d->(c3_c1o2@co2)|CuPW + 145 1 5 -0.65000 -11.832851 -8.379345 6.780323 # buck6d->(o2_c1cu1@co2)|CuPW + 146 1 5 -0.65000 11.832446 -6.779531 8.379277 # buck6d->(o2_c1cu1@co2)|CuPW + 147 1 6 0.62000 11.391002 -7.847026 7.847626 # buck6d->(c3_c1o2@co2)|CuPW + 148 1 5 -0.65000 11.832863 -8.379236 6.780574 # buck6d->(o2_c1cu1@co2)|CuPW + 149 1 4 1.06000 -5.721201 -5.721523 0.000071 # buck6d->(cu5_cu1o4@cu2)|CuPW + 150 1 4 1.06000 -7.499230 -7.498822 0.000120 # buck6d->(cu5_cu1o4@cu2)|CuPW + 151 1 5 -0.65000 -8.379037 -6.439774 1.387713 # buck6d->(o2_c1cu1@co2)|CuPW + 152 1 6 0.62000 -7.846871 -5.372683 1.829509 # buck6d->(c3_c1o2@co2)|CuPW + 153 1 5 -0.65000 -6.779414 -4.840980 1.388036 # buck6d->(o2_c1cu1@co2)|CuPW + 154 1 5 -0.65000 -8.379706 -6.440235 -1.387483 # buck6d->(o2_c1cu1@co2)|CuPW + 155 1 6 0.62000 -7.847468 -5.373190 -1.829340 # buck6d->(c3_c1o2@co2)|CuPW + 156 1 5 -0.65000 -6.779967 -4.841576 -1.387880 # buck6d->(o2_c1cu1@co2)|CuPW + 157 1 5 -0.65000 -6.440907 -8.379136 1.388117 # buck6d->(o2_c1cu1@co2)|CuPW + 158 1 6 0.62000 -5.373424 -7.847461 1.829569 # buck6d->(c3_c1o2@co2)|CuPW + 159 1 5 -0.65000 -4.841254 -6.780374 1.387773 # buck6d->(o2_c1cu1@co2)|CuPW + 160 1 5 -0.65000 -6.440605 -8.378984 -1.387845 # buck6d->(o2_c1cu1@co2)|CuPW + 161 1 6 0.62000 -5.373138 -7.847371 -1.829336 # buck6d->(c3_c1o2@co2)|CuPW + 162 1 5 -0.65000 -4.840896 -6.780300 -1.387486 # buck6d->(o2_c1cu1@co2)|CuPW + 163 1 4 1.06000 0.000023 -7.498980 -7.499117 # buck6d->(cu5_cu1o4@cu2)|CuPW + 164 1 4 1.06000 0.000084 -5.721700 -5.721060 # buck6d->(cu5_cu1o4@cu2)|CuPW + 165 1 5 -0.65000 -1.387329 -6.780659 -4.840773 # buck6d->(o2_c1cu1@co2)|CuPW + 166 1 6 0.62000 -1.829224 -7.847682 -5.373024 # buck6d->(c3_c1o2@co2)|CuPW + 167 1 5 -0.65000 -1.387763 -8.379347 -6.440498 # buck6d->(o2_c1cu1@co2)|CuPW + 168 1 5 -0.65000 1.387524 -6.780535 -4.841045 # buck6d->(o2_c1cu1@co2)|CuPW + 169 1 6 0.62000 1.829335 -7.847578 -5.373295 # buck6d->(c3_c1o2@co2)|CuPW + 170 1 5 -0.65000 1.387948 -8.379247 -6.440785 # buck6d->(o2_c1cu1@co2)|CuPW + 171 1 5 -0.65000 -1.388059 -4.841323 -6.779208 # buck6d->(o2_c1cu1@co2)|CuPW + 172 1 6 0.62000 -1.829480 -5.372976 -7.846749 # buck6d->(c3_c1o2@co2)|CuPW + 173 1 5 -0.65000 -1.387659 -6.440033 -8.378897 # buck6d->(o2_c1cu1@co2)|CuPW + 174 1 5 -0.65000 1.388158 -4.841621 -6.779683 # buck6d->(o2_c1cu1@co2)|CuPW + 175 1 6 0.62000 1.829588 -5.373232 -7.847238 # buck6d->(c3_c1o2@co2)|CuPW + 176 1 5 -0.65000 1.387697 -6.440257 -8.379429 # buck6d->(o2_c1cu1@co2)|CuPW + 177 1 4 1.06000 5.721101 -7.498732 -13.220510 # buck6d->(cu5_cu1o4@cu2)|CuPW + 178 1 4 1.06000 7.499124 -5.721413 13.220216 # buck6d->(cu5_cu1o4@cu2)|CuPW + 179 1 5 -0.65000 8.379506 -6.780087 -11.832904 # buck6d->(o2_c1cu1@co2)|CuPW + 180 1 6 0.62000 7.847282 -7.847173 -11.391015 # buck6d->(c3_c1o2@co2)|CuPW + 181 1 5 -0.65000 6.779800 -8.378757 -11.832483 # buck6d->(o2_c1cu1@co2)|CuPW + 182 1 5 -0.65000 8.378897 -6.780279 11.832493 # buck6d->(o2_c1cu1@co2)|CuPW + 183 1 6 0.62000 7.846732 -7.847418 11.390732 # buck6d->(c3_c1o2@co2)|CuPW + 184 1 5 -0.65000 6.779278 -8.379076 11.832184 # buck6d->(o2_c1cu1@co2)|CuPW + 185 1 5 -0.65000 6.440596 -4.841116 -11.832759 # buck6d->(o2_c1cu1@co2)|CuPW + 186 1 6 0.62000 5.373106 -5.372836 -11.391273 # buck6d->(c3_c1o2@co2)|CuPW + 187 1 5 -0.65000 4.840898 -6.439842 -11.833101 # buck6d->(o2_c1cu1@co2)|CuPW + 188 1 5 -0.65000 6.440669 -4.841149 11.832379 # buck6d->(o2_c1cu1@co2)|CuPW + 189 1 6 0.62000 5.373163 -5.372900 11.390944 # buck6d->(c3_c1o2@co2)|CuPW + 190 1 5 -0.65000 4.840989 -6.439912 11.832746 # buck6d->(o2_c1cu1@co2)|CuPW + 191 1 4 1.06000 13.220340 5.721208 -7.498793 # buck6d->(cu5_cu1o4@cu2)|CuPW + 192 1 4 1.06000 -13.220340 7.499268 -5.721521 # buck6d->(cu5_cu1o4@cu2)|CuPW + 193 1 5 -0.65000 -11.832779 8.379301 -6.780392 # buck6d->(o2_c1cu1@co2)|CuPW + 194 1 6 0.62000 -11.390960 7.847121 -7.847394 # buck6d->(c3_c1o2@co2)|CuPW + 195 1 5 -0.65000 -11.832399 6.779562 -8.379065 # buck6d->(o2_c1cu1@co2)|CuPW + 196 1 5 -0.65000 11.832877 8.379317 -6.780505 # buck6d->(o2_c1cu1@co2)|CuPW + 197 1 6 0.62000 11.390986 7.847146 -7.847504 # buck6d->(c3_c1o2@co2)|CuPW + 198 1 5 -0.65000 11.832409 6.779601 -8.379192 # buck6d->(o2_c1cu1@co2)|CuPW + 199 1 5 -0.65000 -11.832370 6.440538 -4.841524 # buck6d->(o2_c1cu1@co2)|CuPW + 200 1 6 0.62000 -11.390986 5.373029 -5.373112 # buck6d->(c3_c1o2@co2)|CuPW + 201 1 5 -0.65000 -11.832919 4.840757 -6.440147 # buck6d->(o2_c1cu1@co2)|CuPW + 202 1 5 -0.65000 11.832417 6.441155 -4.840907 # buck6d->(o2_c1cu1@co2)|CuPW + 203 1 6 0.62000 11.390962 5.373697 -5.372577 # buck6d->(c3_c1o2@co2)|CuPW + 204 1 5 -0.65000 11.832768 4.841515 -6.439680 # buck6d->(o2_c1cu1@co2)|CuPW + 205 1 1 0.15000 10.227460 8.511311 -8.511565 # buck6d->(c3_c2h1@ph)|benzene + 206 1 2 -0.12000 9.663493 9.663225 -7.945786 # buck6d->(c3_c2h1@ph)|benzene + 207 1 1 0.15000 8.511666 10.227623 -8.511244 # buck6d->(c3_c2h1@ph)|benzene + 208 1 2 -0.12000 7.945801 9.663629 -9.663104 # buck6d->(c3_c2h1@ph)|benzene + 209 1 1 0.15000 8.511115 8.511679 -10.227423 # buck6d->(c3_c2h1@ph)|benzene + 210 1 2 -0.12000 9.663095 7.945977 -9.663492 # buck6d->(c3_c2h1@ph)|benzene + 211 1 3 0.12000 10.110332 10.109755 -7.049822 # buck6d->(h1_c1@ph)|benzene + 212 1 3 0.12000 7.049903 10.110573 -10.109653 # buck6d->(h1_c1@ph)|benzene + 213 1 3 0.12000 10.109766 7.050179 -10.110507 # buck6d->(h1_c1@ph)|benzene + 214 1 4 1.06000 7.498802 -0.000109 -7.499331 # buck6d->(cu5_cu1o4@cu2)|CuPW + 215 1 4 1.06000 5.721290 -0.000080 -5.721511 # buck6d->(cu5_cu1o4@cu2)|CuPW + 216 1 5 -0.65000 6.779695 -1.387998 -4.841239 # buck6d->(o2_c1cu1@co2)|CuPW + 217 1 6 0.62000 7.846913 -1.829736 -5.373269 # buck6d->(c3_c1o2@co2)|CuPW + 218 1 5 -0.65000 8.378637 -1.388230 -6.440685 # buck6d->(o2_c1cu1@co2)|CuPW + 219 1 5 -0.65000 6.780240 1.387762 -4.841626 # buck6d->(o2_c1cu1@co2)|CuPW + 220 1 6 0.62000 7.847478 1.829541 -5.373610 # buck6d->(c3_c1o2@co2)|CuPW + 221 1 5 -0.65000 8.379241 1.387975 -6.440983 # buck6d->(o2_c1cu1@co2)|CuPW + 222 1 5 -0.65000 4.841159 -1.387774 -6.780242 # buck6d->(o2_c1cu1@co2)|CuPW + 223 1 6 0.62000 5.373009 -1.829308 -7.847604 # buck6d->(c3_c1o2@co2)|CuPW + 224 1 5 -0.65000 6.440140 -1.387579 -8.379712 # buck6d->(o2_c1cu1@co2)|CuPW + 225 1 5 -0.65000 4.840791 1.387572 -6.779979 # buck6d->(o2_c1cu1@co2)|CuPW + 226 1 6 0.62000 5.372677 1.829102 -7.847333 # buck6d->(c3_c1o2@co2)|CuPW + 227 1 5 -0.65000 6.439804 1.387330 -8.379403 # buck6d->(o2_c1cu1@co2)|CuPW + 228 1 1 0.15000 10.227566 -4.709048 4.708958 # buck6d->(c3_c2h1@ph)|benzene + 229 1 2 -0.12000 9.663406 -3.557113 5.274545 # buck6d->(c3_c2h1@ph)|benzene + 230 1 1 0.15000 8.511418 -2.992944 4.709068 # buck6d->(c3_c2h1@ph)|benzene + 231 1 2 -0.12000 7.945965 -3.557087 3.557099 # buck6d->(c3_c2h1@ph)|benzene + 232 1 1 0.15000 8.511576 -4.708996 2.992933 # buck6d->(c3_c2h1@ph)|benzene + 233 1 2 -0.12000 9.663454 -5.274625 3.557061 # buck6d->(c3_c2h1@ph)|benzene + 234 1 3 0.12000 10.110260 -3.110333 6.170363 # buck6d->(h1_c1@ph)|benzene + 235 1 3 0.12000 7.050152 -3.110280 3.110247 # buck6d->(h1_c1@ph)|benzene + 236 1 3 0.12000 10.110221 -6.170504 3.110276 # buck6d->(h1_c1@ph)|benzene + 237 1 4 1.06000 7.499068 -13.220525 5.721472 # buck6d->(cu5_cu1o4@cu2)|CuPW + 238 1 4 1.06000 5.721639 13.220300 7.499368 # buck6d->(cu5_cu1o4@cu2)|CuPW + 239 1 5 -0.65000 6.780240 11.832821 8.379797 # buck6d->(o2_c1cu1@co2)|CuPW + 240 1 6 0.62000 7.847294 11.391067 7.847652 # buck6d->(c3_c1o2@co2)|CuPW + 241 1 5 -0.65000 8.379096 11.832548 6.780199 # buck6d->(o2_c1cu1@co2)|CuPW + 242 1 5 -0.65000 6.780742 -11.833071 8.379438 # buck6d->(o2_c1cu1@co2)|CuPW + 243 1 6 0.62000 7.847802 -11.391294 7.847352 # buck6d->(c3_c1o2@co2)|CuPW + 244 1 5 -0.65000 8.379662 -11.832856 6.779934 # buck6d->(o2_c1cu1@co2)|CuPW + 245 1 5 -0.65000 4.841679 11.832140 6.440746 # buck6d->(o2_c1cu1@co2)|CuPW + 246 1 6 0.62000 5.373318 11.390629 5.373325 # buck6d->(c3_c1o2@co2)|CuPW + 247 1 5 -0.65000 6.440532 11.832394 4.841224 # buck6d->(o2_c1cu1@co2)|CuPW + 248 1 5 -0.65000 4.841360 -11.832387 6.440958 # buck6d->(o2_c1cu1@co2)|CuPW + 249 1 6 0.62000 5.373028 -11.390862 5.373563 # buck6d->(c3_c1o2@co2)|CuPW + 250 1 5 -0.65000 6.440253 -11.832658 4.841490 # buck6d->(o2_c1cu1@co2)|CuPW + 251 1 1 0.15000 -2.992926 8.511771 4.709197 # buck6d->(c3_c2h1@ph)|benzene + 252 1 2 -0.12000 -3.556843 7.945883 3.557300 # buck6d->(c3_c2h1@ph)|benzene + 253 1 1 0.15000 -4.708766 8.511148 2.992869 # buck6d->(c3_c2h1@ph)|benzene + 254 1 2 -0.12000 -5.274594 9.663071 3.556765 # buck6d->(c3_c2h1@ph)|benzene + 255 1 1 0.15000 -4.709267 10.227500 4.708672 # buck6d->(c3_c2h1@ph)|benzene + 256 1 2 -0.12000 -3.557372 9.663629 5.274532 # buck6d->(c3_c2h1@ph)|benzene + 257 1 3 0.12000 -3.109849 7.049988 3.110802 # buck6d->(h1_c1@ph)|benzene + 258 1 3 0.12000 -6.170479 10.109610 3.109791 # buck6d->(h1_c1@ph)|benzene + 259 1 3 0.12000 -3.110888 10.110587 6.170464 # buck6d->(h1_c1@ph)|benzene + 260 1 4 1.06000 -7.498966 0.000065 7.499083 # buck6d->(cu5_cu1o4@cu2)|CuPW + 261 1 4 1.06000 -5.721540 0.000055 5.721171 # buck6d->(cu5_cu1o4@cu2)|CuPW + 262 1 5 -0.65000 -6.780596 -1.387504 4.841296 # buck6d->(o2_c1cu1@co2)|CuPW + 263 1 6 0.62000 -7.847683 -1.829257 5.373354 # buck6d->(c3_c1o2@co2)|CuPW + 264 1 5 -0.65000 -8.379528 -1.387726 6.440789 # buck6d->(o2_c1cu1@co2)|CuPW + 265 1 5 -0.65000 -6.780057 1.387605 4.840649 # buck6d->(o2_c1cu1@co2)|CuPW + 266 1 6 0.62000 -7.847115 1.829369 5.372787 # buck6d->(c3_c1o2@co2)|CuPW + 267 1 5 -0.65000 -8.378881 1.387864 6.440254 # buck6d->(o2_c1cu1@co2)|CuPW + 268 1 5 -0.65000 -4.841088 -1.387887 6.779536 # buck6d->(o2_c1cu1@co2)|CuPW + 269 1 6 0.62000 -5.372790 -1.829430 7.846886 # buck6d->(c3_c1o2@co2)|CuPW + 270 1 5 -0.65000 -6.440014 -1.387659 8.379000 # buck6d->(o2_c1cu1@co2)|CuPW + 271 1 5 -0.65000 -4.841684 1.388065 6.779901 # buck6d->(o2_c1cu1@co2)|CuPW + 272 1 6 0.62000 -5.373317 1.829558 7.847292 # buck6d->(c3_c1o2@co2)|CuPW + 273 1 5 -0.65000 -6.440519 1.387801 8.379470 # buck6d->(o2_c1cu1@co2)|CuPW + 274 1 1 0.15000 -4.709142 -2.992974 -8.511608 # buck6d->(c3_c2h1@ph)|benzene + 275 1 2 -0.12000 -3.557176 -3.556874 -7.945827 # buck6d->(c3_c2h1@ph)|benzene + 276 1 1 0.15000 -2.992848 -4.708824 -8.511121 # buck6d->(c3_c2h1@ph)|benzene + 277 1 2 -0.12000 -3.556757 -5.274582 -9.663088 # buck6d->(c3_c2h1@ph)|benzene + 278 1 1 0.15000 -4.708656 -4.709208 -10.227517 # buck6d->(c3_c2h1@ph)|benzene + 279 1 2 -0.12000 -5.274438 -3.557307 -9.663551 # buck6d->(c3_c2h1@ph)|benzene + 280 1 3 0.12000 -3.110505 -3.109812 -7.050050 # buck6d->(h1_c1@ph)|benzene + 281 1 3 0.12000 -3.109781 -6.170435 -10.109684 # buck6d->(h1_c1@ph)|benzene + 282 1 3 0.12000 -6.170273 -3.110669 -10.110545 # buck6d->(h1_c1@ph)|benzene + 283 1 4 1.06000 -5.721424 -13.220256 -7.499080 # buck6d->(cu5_cu1o4@cu2)|CuPW + 284 1 4 1.06000 -7.498863 13.220549 -5.721174 # buck6d->(cu5_cu1o4@cu2)|CuPW + 285 1 5 -0.65000 -6.439959 11.833056 -4.840957 # buck6d->(o2_c1cu1@co2)|CuPW + 286 1 6 0.62000 -5.372908 11.391258 -5.373051 # buck6d->(c3_c1o2@co2)|CuPW + 287 1 5 -0.65000 -4.841086 11.832798 -6.440498 # buck6d->(o2_c1cu1@co2)|CuPW + 288 1 5 -0.65000 -6.440255 -11.832657 -4.840937 # buck6d->(o2_c1cu1@co2)|CuPW + 289 1 6 0.62000 -5.373196 -11.390940 -5.373036 # buck6d->(c3_c1o2@co2)|CuPW + 290 1 5 -0.65000 -4.841379 -11.832425 -6.440510 # buck6d->(o2_c1cu1@co2)|CuPW + 291 1 5 -0.65000 -8.379137 11.832590 -6.779659 # buck6d->(o2_c1cu1@co2)|CuPW + 292 1 6 0.62000 -7.847460 11.391067 -7.847019 # buck6d->(c3_c1o2@co2)|CuPW + 293 1 5 -0.65000 -6.780252 11.832858 -8.379163 # buck6d->(o2_c1cu1@co2)|CuPW + 294 1 5 -0.65000 -8.378797 -11.832267 -6.779822 # buck6d->(o2_c1cu1@co2)|CuPW + 295 1 6 0.62000 -7.847134 -11.390772 -7.847196 # buck6d->(c3_c1o2@co2)|CuPW + 296 1 5 -0.65000 -6.779924 -11.832507 -8.379363 # buck6d->(o2_c1cu1@co2)|CuPW + 297 1 4 1.06000 -0.000010 7.499438 -7.498626 # buck6d->(cu5_cu1o4@cu2)|CuPW + 298 1 4 1.06000 0.000010 5.721381 -5.721351 # buck6d->(cu5_cu1o4@cu2)|CuPW + 299 1 5 -0.65000 -1.387801 4.841250 -6.779912 # buck6d->(o2_c1cu1@co2)|CuPW + 300 1 6 0.62000 -1.829646 5.373411 -7.846952 # buck6d->(c3_c1o2@co2)|CuPW + 301 1 5 -0.65000 -1.388259 6.441006 -8.378542 # buck6d->(o2_c1cu1@co2)|CuPW + 302 1 5 -0.65000 1.387788 4.841580 -6.780471 # buck6d->(o2_c1cu1@co2)|CuPW + 303 1 6 0.62000 1.829665 5.373674 -7.847533 # buck6d->(c3_c1o2@co2)|CuPW + 304 1 5 -0.65000 1.388188 6.441224 -8.379182 # buck6d->(o2_c1cu1@co2)|CuPW + 305 1 5 -0.65000 -1.387766 6.780039 -4.841004 # buck6d->(o2_c1cu1@co2)|CuPW + 306 1 6 0.62000 -1.829202 7.847504 -5.372670 # buck6d->(c3_c1o2@co2)|CuPW + 307 1 5 -0.65000 -1.387295 8.379799 -6.439675 # buck6d->(o2_c1cu1@co2)|CuPW + 308 1 5 -0.65000 1.387775 6.779674 -4.840895 # buck6d->(o2_c1cu1@co2)|CuPW + 309 1 6 0.62000 1.829182 7.847134 -5.372619 # buck6d->(c3_c1o2@co2)|CuPW + 310 1 5 -0.65000 1.387369 8.379378 -6.439651 # buck6d->(o2_c1cu1@co2)|CuPW + 311 1 4 1.06000 -13.220410 -7.498949 -5.721227 # buck6d->(cu5_cu1o4@cu2)|CuPW + 312 1 4 1.06000 13.220309 -5.721668 -7.499283 # buck6d->(cu5_cu1o4@cu2)|CuPW + 313 1 5 -0.65000 -11.833003 -6.780528 -8.379427 # buck6d->(o2_c1cu1@co2)|CuPW + 314 1 6 0.62000 -11.391125 -7.847567 -7.847181 # buck6d->(c3_c1o2@co2)|CuPW + 315 1 5 -0.65000 -11.832518 -8.379221 -6.779694 # buck6d->(o2_c1cu1@co2)|CuPW + 316 1 5 -0.65000 11.832909 -6.780553 -8.379442 # buck6d->(o2_c1cu1@co2)|CuPW + 317 1 6 0.62000 11.391063 -7.847628 -7.847167 # buck6d->(c3_c1o2@co2)|CuPW + 318 1 5 -0.65000 11.832501 -8.379270 -6.779728 # buck6d->(o2_c1cu1@co2)|CuPW + 319 1 5 -0.65000 -11.832449 -4.841200 -6.440983 # buck6d->(o2_c1cu1@co2)|CuPW + 320 1 6 0.62000 -11.390961 -5.372861 -5.373458 # buck6d->(c3_c1o2@co2)|CuPW + 321 1 5 -0.65000 -11.832801 -6.439904 -4.841301 # buck6d->(o2_c1cu1@co2)|CuPW + 322 1 5 -0.65000 11.832196 -4.841640 -6.440822 # buck6d->(o2_c1cu1@co2)|CuPW + 323 1 6 0.62000 11.390813 -5.373270 -5.373232 # buck6d->(c3_c1o2@co2)|CuPW + 324 1 5 -0.65000 11.832670 -6.440280 -4.841060 # buck6d->(o2_c1cu1@co2)|CuPW + 325 1 4 1.06000 0.000030 -7.499270 7.498800 # buck6d->(cu5_cu1o4@cu2)|CuPW + 326 1 4 1.06000 -0.000028 -5.721208 5.721520 # buck6d->(cu5_cu1o4@cu2)|CuPW + 327 1 5 -0.65000 -1.387619 -4.841330 6.780412 # buck6d->(o2_c1cu1@co2)|CuPW + 328 1 6 0.62000 -1.829436 -5.373528 7.847480 # buck6d->(c3_c1o2@co2)|CuPW + 329 1 5 -0.65000 -1.388035 -6.441034 8.379128 # buck6d->(o2_c1cu1@co2)|CuPW + 330 1 5 -0.65000 1.387492 -4.840985 6.780379 # buck6d->(o2_c1cu1@co2)|CuPW + 331 1 6 0.62000 1.829389 -5.373244 7.847456 # buck6d->(c3_c1o2@co2)|CuPW + 332 1 5 -0.65000 1.387963 -6.440704 8.379062 # buck6d->(o2_c1cu1@co2)|CuPW + 333 1 5 -0.65000 -1.387919 -6.779725 4.841184 # buck6d->(o2_c1cu1@co2)|CuPW + 334 1 6 0.62000 -1.829339 -7.847253 5.372857 # buck6d->(c3_c1o2@co2)|CuPW + 335 1 5 -0.65000 -1.387437 -8.379461 6.439857 # buck6d->(o2_c1cu1@co2)|CuPW + 336 1 5 -0.65000 1.387970 -6.779478 4.841197 # buck6d->(o2_c1cu1@co2)|CuPW + 337 1 6 0.62000 1.829392 -7.847032 5.372900 # buck6d->(c3_c1o2@co2)|CuPW + 338 1 5 -0.65000 1.387598 -8.379192 6.439910 # buck6d->(o2_c1cu1@co2)|CuPW + 339 1 4 1.06000 13.220449 5.721503 7.499118 # buck6d->(cu5_cu1o4@cu2)|CuPW + 340 1 4 1.06000 -13.220348 7.498781 5.721059 # buck6d->(cu5_cu1o4@cu2)|CuPW + 341 1 5 -0.65000 -11.832864 6.439763 4.841039 # buck6d->(o2_c1cu1@co2)|CuPW + 342 1 6 0.62000 -11.391025 5.372737 5.373238 # buck6d->(c3_c1o2@co2)|CuPW + 343 1 5 -0.65000 -11.832477 4.841034 6.440735 # buck6d->(o2_c1cu1@co2)|CuPW + 344 1 5 -0.65000 11.833025 6.439854 4.840996 # buck6d->(o2_c1cu1@co2)|CuPW + 345 1 6 0.62000 11.391159 5.372844 5.373227 # buck6d->(c3_c1o2@co2)|CuPW + 346 1 5 -0.65000 11.832558 4.841161 6.440735 # buck6d->(o2_c1cu1@co2)|CuPW + 347 1 5 -0.65000 -11.832247 8.379174 6.779233 # buck6d->(o2_c1cu1@co2)|CuPW + 348 1 6 0.62000 -11.390851 7.847509 7.846762 # buck6d->(c3_c1o2@co2)|CuPW + 349 1 5 -0.65000 -11.832690 6.780445 8.378912 # buck6d->(o2_c1cu1@co2)|CuPW + 350 1 5 -0.65000 11.832371 8.379020 6.779574 # buck6d->(o2_c1cu1@co2)|CuPW + 351 1 6 0.62000 11.390927 7.847385 7.847114 # buck6d->(c3_c1o2@co2)|CuPW + 352 1 5 -0.65000 11.832813 6.780349 8.379283 # buck6d->(o2_c1cu1@co2)|CuPW + 353 1 1 0.15000 -10.227492 8.511619 8.511151 # buck6d->(c3_c2h1@ph)|benzene + 354 1 2 -0.12000 -9.663604 7.945829 9.663108 # buck6d->(c3_c2h1@ph)|benzene + 355 1 1 0.15000 -8.511709 8.511159 10.227540 # buck6d->(c3_c2h1@ph)|benzene + 356 1 2 -0.12000 -7.945900 9.663082 9.663594 # buck6d->(c3_c2h1@ph)|benzene + 357 1 1 0.15000 -8.511196 10.227457 8.511650 # buck6d->(c3_c2h1@ph)|benzene + 358 1 2 -0.12000 -9.663148 9.663574 7.945871 # buck6d->(c3_c2h1@ph)|benzene + 359 1 3 0.12000 -10.110612 7.049979 10.109690 # buck6d->(h1_c1@ph)|benzene + 360 1 3 0.12000 -7.050060 10.109680 10.110600 # buck6d->(h1_c1@ph)|benzene + 361 1 3 0.12000 -10.109816 10.110647 7.050096 # buck6d->(h1_c1@ph)|benzene + 362 1 1 0.15000 -10.227474 -4.708764 -4.709211 # buck6d->(c3_c2h1@ph)|benzene + 363 1 2 -0.12000 -9.663153 -3.556847 -5.274570 # buck6d->(c3_c2h1@ph)|benzene + 364 1 1 0.15000 -8.511250 -2.992887 -4.708810 # buck6d->(c3_c2h1@ph)|benzene + 365 1 2 -0.12000 -7.945794 -3.557149 -3.556888 # buck6d->(c3_c2h1@ph)|benzene + 366 1 1 0.15000 -8.511532 -4.709040 -2.992888 # buck6d->(c3_c2h1@ph)|benzene + 367 1 2 -0.12000 -9.663448 -5.274443 -3.557247 # buck6d->(c3_c2h1@ph)|benzene + 368 1 3 0.12000 -10.109784 -3.109891 -6.170431 # buck6d->(h1_c1@ph)|benzene + 369 1 3 0.12000 -7.049932 -3.110483 -3.109989 # buck6d->(h1_c1@ph)|benzene + 370 1 3 0.12000 -10.110364 -6.170308 -3.110621 # buck6d->(h1_c1@ph)|benzene + 371 1 1 0.15000 2.992750 8.511225 -4.708744 # buck6d->(c3_c2h1@ph)|benzene + 372 1 2 -0.12000 3.556734 9.663083 -5.274610 # buck6d->(c3_c2h1@ph)|benzene + 373 1 1 0.15000 4.708687 10.227423 -4.709301 # buck6d->(c3_c2h1@ph)|benzene + 374 1 2 -0.12000 5.274315 9.663417 -3.557309 # buck6d->(c3_c2h1@ph)|benzene + 375 1 1 0.15000 4.708996 8.511436 -2.992969 # buck6d->(c3_c2h1@ph)|benzene + 376 1 2 -0.12000 3.557062 7.945717 -3.556901 # buck6d->(c3_c2h1@ph)|benzene + 377 1 3 0.12000 3.109773 10.109633 -6.170499 # buck6d->(h1_c1@ph)|benzene + 378 1 3 0.12000 6.170080 10.110434 -3.110583 # buck6d->(h1_c1@ph)|benzene + 379 1 3 0.12000 3.110427 7.049830 -3.110006 # buck6d->(h1_c1@ph)|benzene + 380 1 1 0.15000 4.708882 -2.992819 8.511422 # buck6d->(c3_c2h1@ph)|benzene + 381 1 2 -0.12000 5.274592 -3.556944 9.663275 # buck6d->(c3_c2h1@ph)|benzene + 382 1 1 0.15000 4.709074 -4.708832 10.227451 # buck6d->(c3_c2h1@ph)|benzene + 383 1 2 -0.12000 3.557154 -5.274516 9.663398 # buck6d->(c3_c2h1@ph)|benzene + 384 1 1 0.15000 2.992933 -4.709046 8.511459 # buck6d->(c3_c2h1@ph)|benzene + 385 1 2 -0.12000 3.557040 -3.557138 7.945853 # buck6d->(c3_c2h1@ph)|benzene + 386 1 3 0.12000 6.170521 -3.110156 10.109929 # buck6d->(h1_c1@ph)|benzene + 387 1 3 0.12000 3.110442 -6.170369 10.110252 # buck6d->(h1_c1@ph)|benzene + 388 1 3 0.12000 3.110320 -3.110521 7.049872 # buck6d->(h1_c1@ph)|benzene + 389 1 4 1.06000 -5.721514 5.721203 -0.000136 # buck6d->(cu5_cu1o4@cu2)|CuPW + 390 1 4 1.06000 -7.498914 7.499138 -0.000087 # buck6d->(cu5_cu1o4@cu2)|CuPW + 391 1 5 -0.65000 -6.439861 8.378982 1.387531 # buck6d->(o2_c1cu1@co2)|CuPW + 392 1 6 0.62000 -5.372746 7.846892 1.829340 # buck6d->(c3_c1o2@co2)|CuPW + 393 1 5 -0.65000 -4.840981 6.779463 1.387834 # buck6d->(o2_c1cu1@co2)|CuPW + 394 1 5 -0.65000 -6.440386 8.379527 -1.387728 # buck6d->(o2_c1cu1@co2)|CuPW + 395 1 6 0.62000 -5.373303 7.847372 -1.829536 # buck6d->(c3_c1o2@co2)|CuPW + 396 1 5 -0.65000 -4.841590 6.779905 -1.388084 # buck6d->(o2_c1cu1@co2)|CuPW + 397 1 5 -0.65000 -8.379308 6.440683 1.387776 # buck6d->(o2_c1cu1@co2)|CuPW + 398 1 6 0.62000 -7.847549 5.373250 1.829282 # buck6d->(c3_c1o2@co2)|CuPW + 399 1 5 -0.65000 -6.780459 4.841131 1.387452 # buck6d->(o2_c1cu1@co2)|CuPW + 400 1 5 -0.65000 -8.379017 6.440635 -1.388074 # buck6d->(o2_c1cu1@co2)|CuPW + 401 1 6 0.62000 -7.847280 5.373165 -1.829540 # buck6d->(c3_c1o2@co2)|CuPW + 402 1 5 -0.65000 -6.780193 4.841036 -1.387769 # buck6d->(o2_c1cu1@co2)|CuPW + 403 1 4 1.06000 7.499192 5.721480 13.220423 # buck6d->(cu5_cu1o4@cu2)|CuPW + 404 1 4 1.06000 5.721037 7.498670 -13.220306 # buck6d->(cu5_cu1o4@cu2)|CuPW + 405 1 5 -0.65000 4.840494 6.440026 11.833091 # buck6d->(o2_c1cu1@co2)|CuPW + 406 1 6 0.62000 5.372850 5.373077 11.391171 # buck6d->(c3_c1o2@co2)|CuPW + 407 1 5 -0.65000 6.440405 4.841512 11.832556 # buck6d->(o2_c1cu1@co2)|CuPW + 408 1 5 -0.65000 4.841373 6.439463 -11.832893 # buck6d->(o2_c1cu1@co2)|CuPW + 409 1 6 0.62000 5.373628 5.372448 -11.391076 # buck6d->(c3_c1o2@co2)|CuPW + 410 1 5 -0.65000 6.441132 4.840775 -11.832494 # buck6d->(o2_c1cu1@co2)|CuPW + 411 1 5 -0.65000 6.779525 8.378728 11.832372 # buck6d->(o2_c1cu1@co2)|CuPW + 412 1 6 0.62000 7.847104 7.847192 11.390964 # buck6d->(c3_c1o2@co2)|CuPW + 413 1 5 -0.65000 8.379390 6.780194 11.832833 # buck6d->(o2_c1cu1@co2)|CuPW + 414 1 5 -0.65000 6.779236 8.379127 -11.832228 # buck6d->(o2_c1cu1@co2)|CuPW + 415 1 6 0.62000 7.846796 7.847532 -11.390822 # buck6d->(c3_c1o2@co2)|CuPW + 416 1 5 -0.65000 8.379012 6.780505 -11.832691 # buck6d->(o2_c1cu1@co2)|CuPW + 417 1 4 1.06000 5.721629 -5.721062 0.000180 # buck6d->(cu5_cu1o4@cu2)|CuPW + 418 1 4 1.06000 7.498938 -7.499088 0.000113 # buck6d->(cu5_cu1o4@cu2)|CuPW + 419 1 5 -0.65000 6.440437 -8.379354 1.387863 # buck6d->(o2_c1cu1@co2)|CuPW + 420 1 6 0.62000 5.373345 -7.847165 1.829657 # buck6d->(c3_c1o2@co2)|CuPW + 421 1 5 -0.65000 4.841735 -6.779644 1.388239 # buck6d->(o2_c1cu1@co2)|CuPW + 422 1 5 -0.65000 6.439901 -8.379075 -1.387532 # buck6d->(o2_c1cu1@co2)|CuPW + 423 1 6 0.62000 5.372808 -7.846935 -1.829371 # buck6d->(c3_c1o2@co2)|CuPW + 424 1 5 -0.65000 4.841162 -6.779443 -1.387859 # buck6d->(o2_c1cu1@co2)|CuPW + 425 1 5 -0.65000 8.379182 -6.440576 1.387981 # buck6d->(o2_c1cu1@co2)|CuPW + 426 1 6 0.62000 7.847505 -5.373107 1.829449 # buck6d->(c3_c1o2@co2)|CuPW + 427 1 5 -0.65000 6.780434 -4.840886 1.387680 # buck6d->(o2_c1cu1@co2)|CuPW + 428 1 5 -0.65000 8.379239 -6.440518 -1.387662 # buck6d->(o2_c1cu1@co2)|CuPW + 429 1 6 0.62000 7.847566 -5.373053 -1.829119 # buck6d->(c3_c1o2@co2)|CuPW + 430 1 5 -0.65000 6.780517 -4.840822 -1.387267 # buck6d->(o2_c1cu1@co2)|CuPW + 431 1 4 1.06000 -5.721481 -7.499133 -13.220518 # buck6d->(cu5_cu1o4@cu2)|CuPW + 432 1 4 1.06000 -7.498886 -5.721212 13.220327 # buck6d->(cu5_cu1o4@cu2)|CuPW + 433 1 5 -0.65000 -6.439843 -4.841307 -11.832829 # buck6d->(o2_c1cu1@co2)|CuPW + 434 1 6 0.62000 -5.372675 -5.373411 -11.391061 # buck6d->(c3_c1o2@co2)|CuPW + 435 1 5 -0.65000 -4.840940 -6.440799 -11.832612 # buck6d->(o2_c1cu1@co2)|CuPW + 436 1 5 -0.65000 -6.440426 -4.840729 11.832648 # buck6d->(o2_c1cu1@co2)|CuPW + 437 1 6 0.62000 -5.373254 -5.372925 11.390891 # buck6d->(c3_c1o2@co2)|CuPW + 438 1 5 -0.65000 -4.841595 -6.440313 11.832402 # buck6d->(o2_c1cu1@co2)|CuPW + 439 1 5 -0.65000 -8.379253 -6.779733 -11.832607 # buck6d->(o2_c1cu1@co2)|CuPW + 440 1 6 0.62000 -7.847514 -7.847150 -11.391064 # buck6d->(c3_c1o2@co2)|CuPW + 441 1 5 -0.65000 -6.780381 -8.379252 -11.832864 # buck6d->(o2_c1cu1@co2)|CuPW + 442 1 5 -0.65000 -8.378933 -6.779810 11.832354 # buck6d->(o2_c1cu1@co2)|CuPW + 443 1 6 0.62000 -7.847208 -7.847261 11.390834 # buck6d->(c3_c1o2@co2)|CuPW + 444 1 5 -0.65000 -6.780081 -8.379371 11.832560 # buck6d->(o2_c1cu1@co2)|CuPW + 445 1 1 0.15000 -10.227503 8.511331 -8.511515 # buck6d->(c3_c2h1@ph)|benzene + 446 1 2 -0.12000 -9.663471 9.663281 -7.945823 # buck6d->(c3_c2h1@ph)|benzene + 447 1 1 0.15000 -8.511527 10.227561 -8.511273 # buck6d->(c3_c2h1@ph)|benzene + 448 1 2 -0.12000 -7.945893 9.663485 -9.663176 # buck6d->(c3_c2h1@ph)|benzene + 449 1 1 0.15000 -8.511335 8.511544 -10.227437 # buck6d->(c3_c2h1@ph)|benzene + 450 1 2 -0.12000 -9.663267 7.945873 -9.663410 # buck6d->(c3_c2h1@ph)|benzene + 451 1 3 0.12000 -10.110353 10.109983 -7.049983 # buck6d->(h1_c1@ph)|benzene + 452 1 3 0.12000 -7.050025 10.110354 -10.109875 # buck6d->(h1_c1@ph)|benzene + 453 1 3 0.12000 -10.109984 7.050043 -10.110331 # buck6d->(h1_c1@ph)|benzene + 454 1 1 0.15000 -8.511137 -4.708656 2.992972 # buck6d->(c3_c2h1@ph)|benzene + 455 1 2 -0.12000 -9.663076 -5.274450 3.556858 # buck6d->(c3_c2h1@ph)|benzene + 456 1 1 0.15000 -10.227483 -4.709149 4.708774 # buck6d->(c3_c2h1@ph)|benzene + 457 1 2 -0.12000 -9.663548 -3.557234 5.274594 # buck6d->(c3_c2h1@ph)|benzene + 458 1 1 0.15000 -8.511671 -2.992819 4.709247 # buck6d->(c3_c2h1@ph)|benzene + 459 1 2 -0.12000 -7.945812 -3.556742 3.557346 # buck6d->(c3_c2h1@ph)|benzene + 460 1 3 0.12000 -10.109672 -6.170289 3.109845 # buck6d->(h1_c1@ph)|benzene + 461 1 3 0.12000 -10.110479 -3.110700 6.170510 # buck6d->(h1_c1@ph)|benzene + 462 1 3 0.12000 -7.049927 -3.109766 3.110806 # buck6d->(h1_c1@ph)|benzene + 463 1 1 0.15000 4.708798 8.511155 2.992854 # buck6d->(c3_c2h1@ph)|benzene + 464 1 2 -0.12000 3.556867 7.945676 3.557062 # buck6d->(c3_c2h1@ph)|benzene + 465 1 1 0.15000 2.992773 8.511412 4.708931 # buck6d->(c3_c2h1@ph)|benzene + 466 1 2 -0.12000 3.556995 9.663287 5.274489 # buck6d->(c3_c2h1@ph)|benzene + 467 1 1 0.15000 4.708997 10.227321 4.708944 # buck6d->(c3_c2h1@ph)|benzene + 468 1 2 -0.12000 5.274382 9.663112 3.556953 # buck6d->(c3_c2h1@ph)|benzene + 469 1 3 0.12000 3.110053 7.049770 3.110391 # buck6d->(h1_c1@ph)|benzene + 470 1 3 0.12000 3.110176 10.110166 6.170281 # buck6d->(h1_c1@ph)|benzene + 471 1 3 0.12000 6.170147 10.109901 3.109987 # buck6d->(h1_c1@ph)|benzene + 472 1 1 0.15000 4.709029 -2.992893 -8.511585 # buck6d->(c3_c2h1@ph)|benzene + 473 1 2 -0.12000 5.274703 -3.557035 -9.663444 # buck6d->(c3_c2h1@ph)|benzene + 474 1 1 0.15000 4.709105 -4.708875 -10.227633 # buck6d->(c3_c2h1@ph)|benzene + 475 1 2 -0.12000 3.557209 -5.274508 -9.663436 # buck6d->(c3_c2h1@ph)|benzene + 476 1 1 0.15000 2.993037 -4.709024 -8.511464 # buck6d->(c3_c2h1@ph)|benzene + 477 1 2 -0.12000 3.557149 -3.557068 -7.945966 # buck6d->(c3_c2h1@ph)|benzene + 478 1 3 0.12000 6.170693 -3.110358 -10.110101 # buck6d->(h1_c1@ph)|benzene + 479 1 3 0.12000 3.110500 -6.170392 -10.110228 # buck6d->(h1_c1@ph)|benzene + 480 1 3 0.12000 3.110370 -3.110237 -7.050128 # buck6d->(h1_c1@ph)|benzene + 481 1 1 0.15000 8.511679 -10.227580 8.511305 # buck6d->(c3_c2h1@ph)|benzene + 482 1 2 -0.12000 9.663502 -9.663155 7.945863 # buck6d->(c3_c2h1@ph)|benzene + 483 1 1 0.15000 10.227484 -8.511244 8.511629 # buck6d->(c3_c2h1@ph)|benzene + 484 1 2 -0.12000 9.663120 -7.945893 9.663552 # buck6d->(c3_c2h1@ph)|benzene + 485 1 1 0.15000 8.511133 -8.511584 10.227426 # buck6d->(c3_c2h1@ph)|benzene + 486 1 2 -0.12000 7.945810 -9.663557 9.663154 # buck6d->(c3_c2h1@ph)|benzene + 487 1 3 0.12000 10.110339 -10.109672 7.049889 # buck6d->(h1_c1@ph)|benzene + 488 1 3 0.12000 10.109816 -7.050112 10.110583 # buck6d->(h1_c1@ph)|benzene + 489 1 3 0.12000 7.049929 -10.110490 10.109737 # buck6d->(h1_c1@ph)|benzene + 490 1 1 0.15000 -4.709023 -8.511450 -2.992905 # buck6d->(c3_c2h1@ph)|benzene + 491 1 2 -0.12000 -5.274614 -9.663359 -3.557037 # buck6d->(c3_c2h1@ph)|benzene + 492 1 1 0.15000 -4.709029 -10.227503 -4.708971 # buck6d->(c3_c2h1@ph)|benzene + 493 1 2 -0.12000 -3.557127 -9.663456 -5.274583 # buck6d->(c3_c2h1@ph)|benzene + 494 1 1 0.15000 -2.992894 -8.511596 -4.709006 # buck6d->(c3_c2h1@ph)|benzene + 495 1 2 -0.12000 -3.557102 -7.945954 -3.557130 # buck6d->(c3_c2h1@ph)|benzene + 496 1 3 0.12000 -6.170479 -10.110118 -3.110248 # buck6d->(h1_c1@ph)|benzene + 497 1 3 0.12000 -3.110423 -10.110257 -6.170486 # buck6d->(h1_c1@ph)|benzene + 498 1 3 0.12000 -3.110358 -7.050008 -3.110481 # buck6d->(h1_c1@ph)|benzene + 499 1 1 0.15000 8.511258 4.708780 -2.992828 # buck6d->(c3_c2h1@ph)|benzene + 500 1 2 -0.12000 7.945892 3.556890 -3.557243 # buck6d->(c3_c2h1@ph)|benzene + 501 1 1 0.15000 8.511611 2.992972 -4.709205 # buck6d->(c3_c2h1@ph)|benzene + 502 1 2 -0.12000 9.663599 3.557404 -5.274419 # buck6d->(c3_c2h1@ph)|benzene + 503 1 1 0.15000 10.227505 4.709346 -4.708605 # buck6d->(c3_c2h1@ph)|benzene + 504 1 2 -0.12000 9.663136 5.274681 -3.556702 # buck6d->(c3_c2h1@ph)|benzene + 505 1 3 0.12000 7.050026 3.109925 -3.110642 # buck6d->(h1_c1@ph)|benzene + 506 1 3 0.12000 10.110685 3.110798 -6.170207 # buck6d->(h1_c1@ph)|benzene + 507 1 3 0.12000 10.109649 6.170567 -3.109688 # buck6d->(h1_c1@ph)|benzene + 508 1 1 0.15000 -2.992911 4.708913 8.511240 # buck6d->(c3_c2h1@ph)|benzene + 509 1 2 -0.12000 -3.556887 5.274570 9.663205 # buck6d->(c3_c2h1@ph)|benzene + 510 1 1 0.15000 -4.708782 4.709099 10.227544 # buck6d->(c3_c2h1@ph)|benzene + 511 1 2 -0.12000 -5.274472 3.557208 9.663457 # buck6d->(c3_c2h1@ph)|benzene + 512 1 1 0.15000 -4.709077 2.992940 8.511525 # buck6d->(c3_c2h1@ph)|benzene + 513 1 2 -0.12000 -3.557111 3.556937 7.945847 # buck6d->(c3_c2h1@ph)|benzene + 514 1 3 0.12000 -3.109988 6.170416 10.109898 # buck6d->(h1_c1@ph)|benzene + 515 1 3 0.12000 -6.170356 3.110557 10.110346 # buck6d->(h1_c1@ph)|benzene + 516 1 3 0.12000 -3.110329 3.109915 7.050112 # buck6d->(h1_c1@ph)|benzene + 517 1 1 0.15000 8.511448 -8.511329 -10.227492 # buck6d->(c3_c2h1@ph)|benzene + 518 1 2 -0.12000 9.663386 -7.945898 -9.663234 # buck6d->(c3_c2h1@ph)|benzene + 519 1 1 0.15000 10.227507 -8.511542 -8.511330 # buck6d->(c3_c2h1@ph)|benzene + 520 1 2 -0.12000 9.663309 -9.663427 -7.945774 # buck6d->(c3_c2h1@ph)|benzene + 521 1 1 0.15000 8.511470 -10.227501 -8.511487 # buck6d->(c3_c2h1@ph)|benzene + 522 1 2 -0.12000 7.945881 -9.663279 -9.663377 # buck6d->(c3_c2h1@ph)|benzene + 523 1 3 0.12000 10.110223 -7.050007 -10.109909 # buck6d->(h1_c1@ph)|benzene + 524 1 3 0.12000 10.109967 -10.110199 -7.049837 # buck6d->(h1_c1@ph)|benzene + 525 1 3 0.12000 7.049998 -10.110001 -10.110164 # buck6d->(h1_c1@ph)|benzene + 526 1 1 0.15000 -2.992912 -8.511380 4.708857 # buck6d->(c3_c2h1@ph)|benzene + 527 1 2 -0.12000 -3.556975 -9.663276 5.274577 # buck6d->(c3_c2h1@ph)|benzene + 528 1 1 0.15000 -4.708863 -10.227580 4.709107 # buck6d->(c3_c2h1@ph)|benzene + 529 1 2 -0.12000 -5.274601 -9.663549 3.557218 # buck6d->(c3_c2h1@ph)|benzene + 530 1 1 0.15000 -4.709178 -8.511611 2.992973 # buck6d->(c3_c2h1@ph)|benzene + 531 1 2 -0.12000 -3.557220 -7.945949 3.556960 # buck6d->(c3_c2h1@ph)|benzene + 532 1 3 0.12000 -3.110165 -10.109862 6.170526 # buck6d->(h1_c1@ph)|benzene + 533 1 3 0.12000 -6.170449 -10.110475 3.110554 # buck6d->(h1_c1@ph)|benzene + 534 1 3 0.12000 -3.110519 -7.050112 3.110049 # buck6d->(h1_c1@ph)|benzene + 535 1 1 0.15000 10.227608 4.708889 4.709090 # buck6d->(c3_c2h1@ph)|benzene + 536 1 2 -0.12000 9.663249 3.556998 5.274500 # buck6d->(c3_c2h1@ph)|benzene + 537 1 1 0.15000 8.511239 2.993082 4.708831 # buck6d->(c3_c2h1@ph)|benzene + 538 1 2 -0.12000 7.946003 3.557382 3.556831 # buck6d->(c3_c2h1@ph)|benzene + 539 1 1 0.15000 8.511804 4.709277 2.992826 # buck6d->(c3_c2h1@ph)|benzene + 540 1 2 -0.12000 9.663650 5.274722 3.557217 # buck6d->(c3_c2h1@ph)|benzene + 541 1 3 0.12000 10.109958 3.110026 6.170297 # buck6d->(h1_c1@ph)|benzene + 542 1 3 0.12000 7.050200 3.110743 3.109790 # buck6d->(h1_c1@ph)|benzene + 543 1 3 0.12000 10.110488 6.170709 3.110720 # buck6d->(h1_c1@ph)|benzene + 544 1 1 0.15000 -4.708901 4.708949 -10.227450 # buck6d->(c3_c2h1@ph)|benzene + 545 1 2 -0.12000 -3.556979 5.274522 -9.663292 # buck6d->(c3_c2h1@ph)|benzene + 546 1 1 0.15000 -2.992919 4.709034 -8.511308 # buck6d->(c3_c2h1@ph)|benzene + 547 1 2 -0.12000 -3.557045 3.557023 -7.945834 # buck6d->(c3_c2h1@ph)|benzene + 548 1 1 0.15000 -4.708978 2.992831 -8.511424 # buck6d->(c3_c2h1@ph)|benzene + 549 1 2 -0.12000 -5.274494 3.557022 -9.663325 # buck6d->(c3_c2h1@ph)|benzene + 550 1 3 0.12000 -3.110088 6.170273 -10.110190 # buck6d->(h1_c1@ph)|benzene + 551 1 3 0.12000 -3.110234 3.110172 -7.050031 # buck6d->(h1_c1@ph)|benzene + 552 1 3 0.12000 -6.170354 3.110243 -10.110132 # buck6d->(h1_c1@ph)|benzene + 553 1 1 0.15000 -8.511582 -8.511282 -10.227503 # buck6d->(c3_c2h1@ph)|benzene + 554 1 2 -0.12000 -7.945951 -9.663204 -9.663400 # buck6d->(c3_c2h1@ph)|benzene + 555 1 1 0.15000 -8.511367 -10.227417 -8.511453 # buck6d->(c3_c2h1@ph)|benzene + 556 1 2 -0.12000 -9.663341 -9.663429 -7.945813 # buck6d->(c3_c2h1@ph)|benzene + 557 1 1 0.15000 -10.227575 -8.511535 -8.511330 # buck6d->(c3_c2h1@ph)|benzene + 558 1 2 -0.12000 -9.663487 -7.945814 -9.663204 # buck6d->(c3_c2h1@ph)|benzene + 559 1 3 0.12000 -7.050112 -10.109934 -10.110289 # buck6d->(h1_c1@ph)|benzene + 560 1 3 0.12000 -10.110082 -10.110336 -7.049997 # buck6d->(h1_c1@ph)|benzene + 561 1 3 0.12000 -10.110290 -7.049881 -10.109826 # buck6d->(h1_c1@ph)|benzene + 562 1 1 0.15000 -8.511552 4.709117 2.992867 # buck6d->(c3_c2h1@ph)|benzene + 563 1 2 -0.12000 -9.663456 5.274515 3.557199 # buck6d->(c3_c2h1@ph)|benzene + 564 1 1 0.15000 -10.227472 4.708760 4.709113 # buck6d->(c3_c2h1@ph)|benzene + 565 1 2 -0.12000 -9.663159 3.556876 5.274549 # buck6d->(c3_c2h1@ph)|benzene + 566 1 1 0.15000 -8.511271 2.992898 4.708810 # buck6d->(c3_c2h1@ph)|benzene + 567 1 2 -0.12000 -7.945824 3.557215 3.556894 # buck6d->(c3_c2h1@ph)|benzene + 568 1 3 0.12000 -10.110344 6.170412 3.110599 # buck6d->(h1_c1@ph)|benzene + 569 1 3 0.12000 -10.109768 3.109969 6.170443 # buck6d->(h1_c1@ph)|benzene + 570 1 3 0.12000 -7.049905 3.110624 3.110041 # buck6d->(h1_c1@ph)|benzene + 571 1 1 0.15000 2.992821 -8.511249 4.708791 # buck6d->(c3_c2h1@ph)|benzene + 572 1 2 -0.12000 3.557063 -7.945779 3.556914 # buck6d->(c3_c2h1@ph)|benzene + 573 1 1 0.15000 4.709026 -8.511430 2.992956 # buck6d->(c3_c2h1@ph)|benzene + 574 1 2 -0.12000 5.274426 -9.663408 3.557214 # buck6d->(c3_c2h1@ph)|benzene + 575 1 1 0.15000 4.708832 -10.227459 4.709167 # buck6d->(c3_c2h1@ph)|benzene + 576 1 2 -0.12000 3.556850 -9.663183 5.274534 # buck6d->(c3_c2h1@ph)|benzene + 577 1 3 0.12000 3.110318 -7.049975 3.109954 # buck6d->(h1_c1@ph)|benzene + 578 1 3 0.12000 6.170202 -10.110358 3.110429 # buck6d->(h1_c1@ph)|benzene + 579 1 3 0.12000 3.109890 -10.109872 6.170342 # buck6d->(h1_c1@ph)|benzene + 580 1 1 0.15000 4.709421 4.708545 -10.227566 # buck6d->(c3_c2h1@ph)|benzene + 581 1 2 -0.12000 3.557498 5.274423 -9.663687 # buck6d->(c3_c2h1@ph)|benzene + 582 1 1 0.15000 2.993081 4.709264 -8.511704 # buck6d->(c3_c2h1@ph)|benzene + 583 1 2 -0.12000 3.556971 3.557262 -7.945974 # buck6d->(c3_c2h1@ph)|benzene + 584 1 1 0.15000 4.708834 2.992776 -8.511350 # buck6d->(c3_c2h1@ph)|benzene + 585 1 2 -0.12000 5.274785 3.556684 -9.663172 # buck6d->(c3_c2h1@ph)|benzene + 586 1 3 0.12000 3.110945 6.170220 -10.110820 # buck6d->(h1_c1@ph)|benzene + 587 1 3 0.12000 3.110012 3.110676 -7.050112 # buck6d->(h1_c1@ph)|benzene + 588 1 3 0.12000 6.170787 3.109798 -10.109598 # buck6d->(h1_c1@ph)|benzene + 589 1 1 0.15000 -8.511446 -8.511431 10.227428 # buck6d->(c3_c2h1@ph)|benzene + 590 1 2 -0.12000 -7.945961 -9.663387 9.663227 # buck6d->(c3_c2h1@ph)|benzene + 591 1 1 0.15000 -8.511558 -10.227488 8.511293 # buck6d->(c3_c2h1@ph)|benzene + 592 1 2 -0.12000 -9.663484 -9.663246 7.945824 # buck6d->(c3_c2h1@ph)|benzene + 593 1 1 0.15000 -10.227567 -8.511318 8.511466 # buck6d->(c3_c2h1@ph)|benzene + 594 1 2 -0.12000 -9.663367 -7.945805 9.663378 # buck6d->(c3_c2h1@ph)|benzene + 595 1 3 0.12000 -7.050151 -10.110286 10.109983 # buck6d->(h1_c1@ph)|benzene + 596 1 3 0.12000 -10.110344 -10.109936 7.049952 # buck6d->(h1_c1@ph)|benzene + 597 1 3 0.12000 -10.110136 -7.049977 10.110250 # buck6d->(h1_c1@ph)|benzene + 598 1 1 0.15000 -10.227461 4.708876 -4.709049 # buck6d->(c3_c2h1@ph)|benzene + 599 1 2 -0.12000 -9.663222 3.556970 -5.274564 # buck6d->(c3_c2h1@ph)|benzene + 600 1 1 0.15000 -8.511366 2.992789 -4.708915 # buck6d->(c3_c2h1@ph)|benzene + 601 1 2 -0.12000 -7.945800 3.557031 -3.557029 # buck6d->(c3_c2h1@ph)|benzene + 602 1 1 0.15000 -8.511428 4.708966 -2.992963 # buck6d->(c3_c2h1@ph)|benzene + 603 1 2 -0.12000 -9.663360 5.274470 -3.557110 # buck6d->(c3_c2h1@ph)|benzene + 604 1 3 0.12000 -10.109855 3.110235 -6.170533 # buck6d->(h1_c1@ph)|benzene + 605 1 3 0.12000 -7.049905 3.110310 -3.110259 # buck6d->(h1_c1@ph)|benzene + 606 1 3 0.12000 -10.110239 6.170270 -3.110307 # buck6d->(h1_c1@ph)|benzene + 607 1 1 0.15000 4.708720 -8.511190 -2.992896 # buck6d->(c3_c2h1@ph)|benzene + 608 1 2 -0.12000 5.274366 -9.663136 -3.556992 # buck6d->(c3_c2h1@ph)|benzene + 609 1 1 0.15000 4.709030 -10.227389 -4.709003 # buck6d->(c3_c2h1@ph)|benzene + 610 1 2 -0.12000 3.557043 -9.663451 -5.274617 # buck6d->(c3_c2h1@ph)|benzene + 611 1 1 0.15000 2.992800 -8.511566 -4.709105 # buck6d->(c3_c2h1@ph)|benzene + 612 1 2 -0.12000 3.556811 -7.945789 -3.557218 # buck6d->(c3_c2h1@ph)|benzene + 613 1 3 0.12000 6.170145 -10.109882 -3.110023 # buck6d->(h1_c1@ph)|benzene + 614 1 3 0.12000 3.110259 -10.110395 -6.170399 # buck6d->(h1_c1@ph)|benzene + 615 1 3 0.12000 3.109923 -7.049884 -3.110617 # buck6d->(h1_c1@ph)|benzene + 616 1 1 0.15000 2.992974 4.708806 8.511215 # buck6d->(c3_c2h1@ph)|benzene + 617 1 2 -0.12000 3.557316 3.556866 7.945895 # buck6d->(c3_c2h1@ph)|benzene + 618 1 1 0.15000 4.709193 2.992885 8.511718 # buck6d->(c3_c2h1@ph)|benzene + 619 1 2 -0.12000 5.274668 3.557179 9.663585 # buck6d->(c3_c2h1@ph)|benzene + 620 1 1 0.15000 4.708875 4.709040 10.227563 # buck6d->(c3_c2h1@ph)|benzene + 621 1 2 -0.12000 3.556982 5.274471 9.663177 # buck6d->(c3_c2h1@ph)|benzene + 622 1 3 0.12000 3.110737 3.109918 7.050015 # buck6d->(h1_c1@ph)|benzene + 623 1 3 0.12000 6.170608 3.110615 10.110446 # buck6d->(h1_c1@ph)|benzene + 624 1 3 0.12000 3.110106 6.170366 10.109792 # buck6d->(h1_c1@ph)|benzene + +Bonds + + 1 1 1 2 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2 1 1 6 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 3 2 1 240 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 4 1 2 3 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 5 3 2 7 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 6 1 3 4 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 7 2 3 351 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 8 1 4 5 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 9 3 4 8 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 10 1 5 6 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 11 2 5 412 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 12 3 6 9 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 13 4 10 11 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW',) + 14 5 10 14 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 15 5 10 17 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 16 5 10 20 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 17 5 10 23 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 18 5 11 12 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 19 5 11 15 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 20 5 11 18 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 21 5 11 21 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 22 6 12 13 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 23 6 13 14 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 24 2 13 380 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 25 6 15 16 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 26 6 16 17 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 27 2 16 618 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 28 6 18 19 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 29 6 19 20 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 30 2 19 230 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 31 6 21 22 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 32 6 22 23 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 33 2 22 537 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 34 1 24 25 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 35 1 24 29 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 36 2 24 217 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 37 1 25 26 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 38 3 25 30 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 39 1 26 27 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 40 2 26 323 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 41 1 27 28 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 42 3 27 31 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 43 1 28 29 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 44 2 28 429 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 45 3 29 32 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 46 4 33 34 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW',) + 47 5 33 37 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 48 5 33 40 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 49 5 33 43 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 50 5 33 46 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 51 5 34 35 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 52 5 34 38 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 53 5 34 41 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 54 5 34 44 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 55 6 35 36 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 56 6 36 37 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 57 2 36 521 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 58 6 38 39 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 59 6 39 40 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 60 2 39 207 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 61 6 41 42 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 62 6 42 43 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 63 2 42 609 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 64 6 44 45 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 65 6 45 46 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 66 2 45 373 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 67 1 47 48 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 68 1 47 52 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 69 2 47 306 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 70 1 48 49 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 71 3 48 53 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 72 1 49 50 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 73 2 49 286 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 74 1 50 51 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 75 3 50 54 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 76 1 51 52 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 77 2 51 395 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 78 3 52 55 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 79 4 56 57 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW',) + 80 5 56 60 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 81 5 56 63 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 82 5 56 66 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 83 5 56 69 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 84 5 57 58 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 85 5 57 61 # 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('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 656 1 485 486 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 657 3 486 489 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 658 1 490 491 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 659 1 490 495 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 660 1 491 492 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 661 3 491 496 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 662 1 492 493 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 663 1 493 494 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 664 3 493 497 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 665 1 494 495 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 666 3 495 498 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 667 1 499 500 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 668 1 499 504 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 669 1 500 501 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 670 3 500 505 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 671 1 501 502 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 672 1 502 503 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 673 3 502 506 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 674 1 503 504 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 675 3 504 507 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 676 1 508 509 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 677 1 508 513 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 678 1 509 510 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 679 3 509 514 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 680 1 510 511 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 681 1 511 512 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 682 3 511 515 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 683 1 512 513 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 684 3 513 516 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 685 1 517 518 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 686 1 517 522 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 687 1 518 519 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 688 3 518 523 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) 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('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 706 3 536 541 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 707 1 537 538 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 708 1 538 539 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 709 3 538 542 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 710 1 539 540 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 711 3 540 543 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 712 1 544 545 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 713 1 544 549 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 714 1 545 546 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 715 3 545 550 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 716 1 546 547 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 717 1 547 548 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 718 3 547 551 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 719 1 548 549 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 720 3 549 552 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 721 1 553 554 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 722 1 553 558 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 723 1 554 555 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 724 3 554 559 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 725 1 555 556 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 726 1 556 557 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 727 3 556 560 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 728 1 557 558 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 729 3 558 561 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 730 1 562 563 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 731 1 562 567 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 732 1 563 564 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 733 3 563 568 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 734 1 564 565 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 735 1 565 566 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 736 3 565 569 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 737 1 566 567 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 738 3 567 570 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 739 1 571 572 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 740 1 571 576 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 741 1 572 573 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 742 3 572 577 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 743 1 573 574 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 744 1 574 575 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 745 3 574 578 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 746 1 575 576 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 747 3 576 579 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 748 1 580 581 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 749 1 580 585 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 750 1 581 582 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 751 3 581 586 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 752 1 582 583 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 753 1 583 584 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 754 3 583 587 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 755 1 584 585 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 756 3 585 588 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 757 1 589 590 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 758 1 589 594 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 759 1 590 591 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 760 3 590 595 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 761 1 591 592 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 762 1 592 593 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 763 3 592 596 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 764 1 593 594 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 765 3 594 597 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 766 1 598 599 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 767 1 598 603 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 768 1 599 600 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 769 3 599 604 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 770 1 600 601 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 771 1 601 602 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 772 3 601 605 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 773 1 602 603 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 774 3 603 606 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 775 1 607 608 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 776 1 607 612 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 777 1 608 609 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 778 3 608 613 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 779 1 609 610 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 780 1 610 611 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 781 3 610 614 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 782 1 611 612 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 783 3 612 615 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 784 1 616 617 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 785 1 616 621 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 786 1 617 618 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 787 3 617 622 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 788 1 618 619 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 789 1 619 620 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 790 3 619 623 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 791 1 620 621 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 792 3 621 624 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + +Angles + + 1 1 2 1 6 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 2 2 240 1 2 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 3 2 240 1 6 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 4 1 1 2 3 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 5 3 1 2 7 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 6 3 3 2 7 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 7 1 2 3 4 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 8 2 351 3 2 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 9 2 351 3 4 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 10 1 3 4 5 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 11 3 3 4 8 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 12 3 5 4 8 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 13 1 4 5 6 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 14 2 412 5 4 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 15 2 412 5 6 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 16 1 1 6 5 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 17 3 1 6 9 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 18 3 5 6 9 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 19 4 11 10 14 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 20 4 11 10 17 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 21 4 11 10 20 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 22 4 11 10 23 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 23 5 14 10 17 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 24 5 14 10 20 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 25 5 14 10 23 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 26 5 17 10 20 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 27 5 17 10 23 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 28 5 20 10 23 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 29 4 10 11 12 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 30 4 10 11 15 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 31 4 10 11 18 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 32 4 10 11 21 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 33 5 12 11 15 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 34 5 12 11 18 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 35 5 12 11 21 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 36 5 15 11 18 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 37 5 15 11 21 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 38 5 18 11 21 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 39 6 13 12 11 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 40 7 12 13 14 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 41 8 380 13 12 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 42 8 380 13 14 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 43 6 13 14 10 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 44 6 16 15 11 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 45 7 15 16 17 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 46 8 618 16 15 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 47 8 618 16 17 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 48 6 16 17 10 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 49 6 19 18 11 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 50 7 18 19 20 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 51 8 230 19 18 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 52 8 230 19 20 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 53 6 19 20 10 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 54 6 22 21 11 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 55 7 21 22 23 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 56 8 537 22 21 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 57 8 537 22 23 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 58 6 22 23 10 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 59 1 25 24 29 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 60 2 217 24 25 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 61 2 217 24 29 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 62 1 24 25 26 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 63 3 24 25 30 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 64 3 26 25 30 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 65 1 25 26 27 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 66 2 323 26 25 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 67 2 323 26 27 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 68 1 26 27 28 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 69 3 26 27 31 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 70 3 28 27 31 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 71 1 27 28 29 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 72 2 429 28 27 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 73 2 429 28 29 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 74 1 24 29 28 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 75 3 24 29 32 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 76 3 28 29 32 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 77 4 34 33 37 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 78 4 34 33 40 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 79 4 34 33 43 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 80 4 34 33 46 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 81 5 37 33 40 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 82 5 37 33 43 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 83 5 37 33 46 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 84 5 40 33 43 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 85 5 40 33 46 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 86 5 43 33 46 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 87 4 33 34 35 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 88 4 33 34 38 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 89 4 33 34 41 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 90 4 33 34 44 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 91 5 35 34 38 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 92 5 35 34 41 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 93 5 35 34 44 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 94 5 38 34 41 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 95 5 38 34 44 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 96 5 41 34 44 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 97 6 36 35 34 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 98 7 35 36 37 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 99 8 521 36 35 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 100 8 521 36 37 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 101 6 36 37 33 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 102 6 39 38 34 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 103 7 38 39 40 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 104 8 207 39 38 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 105 8 207 39 40 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 106 6 39 40 33 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 107 6 42 41 34 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 108 7 41 42 43 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 109 8 609 42 41 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 110 8 609 42 43 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 111 6 42 43 33 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 112 6 45 44 34 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 113 7 44 45 46 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 114 8 373 45 44 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 115 8 373 45 46 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 116 6 45 46 33 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 117 1 48 47 52 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 118 2 306 47 48 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 119 2 306 47 52 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 120 1 47 48 49 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 121 3 47 48 53 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 122 3 49 48 53 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 123 1 48 49 50 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 124 2 286 49 48 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 125 2 286 49 50 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 126 1 49 50 51 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 127 3 49 50 54 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 128 3 51 50 54 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 129 1 50 51 52 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 130 2 395 51 50 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 131 2 395 51 52 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 132 1 47 52 51 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 133 3 47 52 55 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 134 3 51 52 55 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 135 4 57 56 60 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 136 4 57 56 63 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 137 4 57 56 66 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 138 4 57 56 69 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 139 5 60 56 63 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 140 5 60 56 66 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 141 5 60 56 69 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 142 5 63 56 66 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 143 5 63 56 69 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 144 5 66 56 69 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 145 4 56 57 58 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 146 4 56 57 61 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 147 4 56 57 64 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 148 4 56 57 67 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 149 5 58 57 61 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 150 5 58 57 64 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 151 5 58 57 67 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 152 5 61 57 64 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 153 5 61 57 67 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 154 5 64 57 67 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 155 6 59 58 57 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 156 7 58 59 60 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 157 8 274 59 58 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 158 8 274 59 60 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 159 6 59 60 56 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 160 6 62 61 57 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 161 7 61 62 63 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 162 8 548 62 61 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 163 8 548 62 63 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 164 6 62 63 56 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 165 6 65 64 57 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 166 7 64 65 66 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 167 8 364 65 64 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 168 8 364 65 66 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 169 6 65 66 56 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 170 6 68 67 57 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 171 7 67 68 69 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 172 8 600 68 67 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 173 8 600 68 69 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 174 6 68 69 56 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 175 1 71 70 75 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 176 2 328 70 71 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 177 2 328 70 75 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 178 1 70 71 72 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 179 3 70 71 76 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 180 3 72 71 76 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 181 1 71 72 73 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 182 2 269 72 71 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 183 2 269 72 73 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 184 1 72 73 74 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 185 3 72 73 77 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 186 3 74 73 77 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 187 1 73 74 75 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 188 2 437 74 73 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 189 2 437 74 75 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 190 1 70 75 74 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 191 3 70 75 78 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 192 3 74 75 78 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 193 4 80 79 83 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 194 4 80 79 86 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 195 4 80 79 89 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 196 4 80 79 92 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 197 5 83 79 86 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 198 5 83 79 89 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 199 5 83 79 92 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 200 5 86 79 89 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 201 5 86 79 92 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 202 5 89 79 92 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 203 4 79 80 81 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 204 4 79 80 84 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 205 4 79 80 87 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 206 4 79 80 90 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 207 5 81 80 84 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 208 5 81 80 87 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 209 5 81 80 90 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 210 5 84 80 87 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 211 5 84 80 90 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 212 5 87 80 90 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 213 6 82 81 80 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 214 7 81 82 83 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 215 8 255 82 81 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 216 8 255 82 83 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 217 6 82 83 79 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 218 6 85 84 80 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 219 7 84 85 86 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 220 8 528 85 84 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 221 8 528 85 86 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 222 6 85 86 79 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 223 6 88 87 80 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 224 7 87 88 89 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 225 8 357 88 87 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 226 8 357 88 89 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 227 6 88 89 79 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 228 6 91 90 80 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 229 7 90 91 92 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 230 8 591 91 90 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 231 8 591 91 92 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 232 6 91 92 79 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 233 4 94 93 97 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 234 4 94 93 100 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 235 4 94 93 103 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 236 4 94 93 106 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 237 5 97 93 100 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 238 5 97 93 103 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 239 5 97 93 106 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 240 5 100 93 103 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 241 5 100 93 106 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 242 5 103 93 106 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 243 4 93 94 95 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 244 4 93 94 98 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 245 4 93 94 101 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 246 4 93 94 104 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 247 5 95 94 98 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 248 5 95 94 101 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 249 5 95 94 104 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 250 5 98 94 101 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 251 5 98 94 104 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 252 5 101 94 104 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 253 6 96 95 94 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 254 7 95 96 97 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 255 8 499 96 95 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 256 8 499 96 97 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 257 6 96 97 93 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 258 6 99 98 94 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 259 7 98 99 100 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 260 8 539 99 98 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 261 8 539 99 100 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 262 6 99 100 93 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 263 6 102 101 94 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 264 7 101 102 103 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 265 8 375 102 101 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 266 8 375 102 103 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 267 6 102 103 93 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 268 6 105 104 94 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 269 7 104 105 106 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 270 8 463 105 104 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 271 8 463 105 106 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 272 6 105 106 93 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 273 4 108 107 111 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 274 4 108 107 114 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 275 4 108 107 117 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 276 4 108 107 120 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 277 5 111 107 114 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 278 5 111 107 117 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 279 5 111 107 120 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 280 5 114 107 117 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 281 5 114 107 120 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 282 5 117 107 120 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 283 4 107 108 109 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 284 4 107 108 112 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 285 4 107 108 115 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 286 4 107 108 118 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 287 5 109 108 112 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 288 5 109 108 115 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 289 5 109 108 118 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 290 5 112 108 115 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 291 5 112 108 118 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 292 5 115 108 118 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 293 6 110 109 108 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 294 7 109 110 111 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 295 8 508 110 109 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 296 8 508 110 111 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 297 6 110 111 107 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 298 6 113 112 108 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 299 7 112 113 114 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 300 8 616 113 112 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 301 8 616 113 114 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 302 6 113 114 107 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 303 6 116 115 108 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 304 7 115 116 117 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 305 8 251 116 115 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 306 8 251 116 117 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 307 6 116 117 107 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 308 6 119 118 108 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 309 7 118 119 120 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 310 8 465 119 118 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 311 8 465 119 120 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 312 6 119 120 107 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 313 4 122 121 125 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 314 4 122 121 128 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 315 4 122 121 131 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 316 4 122 121 134 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 317 5 125 121 128 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 318 5 125 121 131 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 319 5 125 121 134 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 320 5 128 121 131 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 321 5 128 121 134 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 322 5 131 121 134 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 323 4 121 122 123 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 324 4 121 122 126 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 325 4 121 122 129 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 326 4 121 122 132 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 327 5 123 122 126 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 328 5 123 122 129 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 329 5 123 122 132 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 330 5 126 122 129 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 331 5 126 122 132 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 332 5 129 122 132 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 333 6 124 123 122 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 334 7 123 124 125 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 335 8 510 124 123 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 336 8 510 124 125 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 337 6 124 125 121 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 338 6 127 126 122 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 339 7 126 127 128 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 340 8 544 127 126 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 341 8 544 127 128 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 342 6 127 128 121 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 343 6 130 129 122 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 344 7 129 130 131 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 345 8 355 130 129 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 346 8 355 130 131 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 347 6 130 131 121 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 348 6 133 132 122 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 349 7 132 133 134 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 350 8 449 133 132 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 351 8 449 133 134 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 352 6 133 134 121 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 353 4 136 135 139 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 354 4 136 135 142 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 355 4 136 135 145 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 356 4 136 135 148 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 357 5 139 135 142 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 358 5 139 135 145 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 359 5 139 135 148 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 360 5 142 135 145 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 361 5 142 135 148 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 362 5 145 135 148 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 363 4 135 136 137 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 364 4 135 136 140 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 365 4 135 136 143 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 366 4 135 136 146 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 367 5 137 136 140 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 368 5 137 136 143 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 369 5 137 136 146 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 370 5 140 136 143 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 371 5 140 136 146 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 372 5 143 136 146 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 373 6 138 137 136 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 374 7 137 138 139 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 375 8 456 138 137 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 376 8 456 138 139 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 377 6 138 139 135 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 378 6 141 140 136 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 379 7 140 141 142 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 380 8 228 141 140 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 381 8 228 141 142 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 382 6 141 142 135 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 383 6 144 143 136 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 384 7 143 144 145 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 385 8 593 144 143 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 386 8 593 144 145 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 387 6 144 145 135 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 388 6 147 146 136 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 389 7 146 147 148 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 390 8 483 147 146 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 391 8 483 147 148 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 392 6 147 148 135 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 393 4 150 149 153 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 394 4 150 149 156 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 395 4 150 149 159 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 396 4 150 149 162 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 397 5 153 149 156 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 398 5 153 149 159 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 399 5 153 149 162 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 400 5 156 149 159 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 401 5 156 149 162 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 402 5 159 149 162 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 403 4 149 150 151 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 404 4 149 150 154 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 405 4 149 150 157 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 406 4 149 150 160 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 407 5 151 150 154 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 408 5 151 150 157 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 409 5 151 150 160 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 410 5 154 150 157 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 411 5 154 150 160 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 412 5 157 150 160 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 413 6 152 151 150 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 414 7 151 152 153 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 415 8 454 152 151 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 416 8 454 152 153 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 417 6 152 153 149 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 418 6 155 154 150 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 419 7 154 155 156 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 420 8 366 155 154 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 421 8 366 155 156 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 422 6 155 156 149 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 423 6 158 157 150 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 424 7 157 158 159 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 425 8 530 158 157 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 426 8 530 158 159 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 427 6 158 159 149 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 428 6 161 160 150 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 429 7 160 161 162 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 430 8 490 161 160 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 431 8 490 161 162 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 432 6 161 162 149 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 433 4 164 163 167 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 434 4 164 163 170 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 435 4 164 163 173 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 436 4 164 163 176 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 437 5 167 163 170 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 438 5 167 163 173 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 439 5 167 163 176 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 440 5 170 163 173 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 441 5 170 163 176 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 442 5 173 163 176 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 443 4 163 164 165 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 444 4 163 164 168 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 445 4 163 164 171 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 446 4 163 164 174 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 447 5 165 164 168 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 448 5 165 164 171 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 449 5 165 164 174 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 450 5 168 164 171 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 451 5 168 164 174 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 452 5 171 164 174 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 453 6 166 165 164 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 454 7 165 166 167 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 455 8 494 166 165 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 456 8 494 166 167 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 457 6 166 167 163 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 458 6 169 168 164 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 459 7 168 169 170 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 460 8 611 169 168 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 461 8 611 169 170 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 462 6 169 170 163 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 463 6 172 171 164 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 464 7 171 172 173 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 465 8 276 172 171 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 466 8 276 172 173 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 467 6 172 173 163 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 468 6 175 174 164 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 469 7 174 175 176 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 470 8 476 175 174 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 471 8 476 175 176 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 472 6 175 176 163 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 473 4 178 177 181 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 474 4 178 177 184 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 475 4 178 177 187 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 476 4 178 177 190 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 477 5 181 177 184 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 478 5 181 177 187 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 479 5 181 177 190 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 480 5 184 177 187 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 481 5 184 177 190 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 482 5 187 177 190 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 483 4 177 178 179 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 484 4 177 178 182 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 485 4 177 178 185 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 486 4 177 178 188 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 487 5 179 178 182 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 488 5 179 178 185 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 489 5 179 178 188 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 490 5 182 178 185 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 491 5 182 178 188 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 492 5 185 178 188 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 493 6 180 179 178 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 494 7 179 180 181 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 495 8 517 180 179 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 496 8 517 180 181 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 497 6 180 181 177 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 498 6 183 182 178 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 499 7 182 183 184 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 500 8 485 183 182 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 501 8 485 183 184 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 502 6 183 184 177 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 503 6 186 185 178 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 504 7 185 186 187 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 505 8 474 186 185 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 506 8 474 186 187 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 507 6 186 187 177 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 508 6 189 188 178 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 509 7 188 189 190 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 510 8 382 189 188 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 511 8 382 189 190 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 512 6 189 190 177 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 513 4 192 191 195 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 514 4 192 191 198 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 515 4 192 191 201 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 516 4 192 191 204 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 517 5 195 191 198 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 518 5 195 191 201 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 519 5 195 191 204 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 520 5 198 191 201 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 521 5 198 191 204 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 522 5 201 191 204 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 523 4 191 192 193 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 524 4 191 192 196 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 525 4 191 192 199 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 526 4 191 192 202 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 527 5 193 192 196 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 528 5 193 192 199 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 529 5 193 192 202 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 530 5 196 192 199 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 531 5 196 192 202 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 532 5 199 192 202 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 533 6 194 193 192 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 534 7 193 194 195 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 535 8 445 194 193 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 536 8 445 194 195 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 537 6 194 195 191 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 538 6 197 196 192 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 539 7 196 197 198 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 540 8 205 197 196 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 541 8 205 197 198 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 542 6 197 198 191 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 543 6 200 199 192 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 544 7 199 200 201 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 545 8 598 200 199 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 546 8 598 200 201 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 547 6 200 201 191 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 548 6 203 202 192 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 549 7 202 203 204 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 550 8 503 203 202 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 551 8 503 203 204 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 552 6 203 204 191 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 553 1 206 205 210 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 554 2 197 205 206 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 555 2 197 205 210 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 556 1 205 206 207 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 557 3 205 206 211 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 558 3 207 206 211 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 559 1 206 207 208 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 560 2 39 207 206 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 561 2 39 207 208 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 562 1 207 208 209 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 563 3 207 208 212 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 564 3 209 208 212 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 565 1 208 209 210 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 566 2 415 209 208 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 567 2 415 209 210 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 568 1 205 210 209 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 569 3 205 210 213 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 570 3 209 210 213 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 571 4 215 214 218 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 572 4 215 214 221 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 573 4 215 214 224 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 574 4 215 214 227 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 575 5 218 214 221 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 576 5 218 214 224 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 577 5 218 214 227 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 578 5 221 214 224 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 579 5 221 214 227 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 580 5 224 214 227 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 581 4 214 215 216 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 582 4 214 215 219 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 583 4 214 215 222 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 584 4 214 215 225 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 585 5 216 215 219 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 586 5 216 215 222 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 587 5 216 215 225 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 588 5 219 215 222 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 589 5 219 215 225 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 590 5 222 215 225 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 591 6 217 216 215 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 592 7 216 217 218 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 593 8 24 217 216 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 594 8 24 217 218 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 595 6 217 218 214 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 596 6 220 219 215 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 597 7 219 220 221 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 598 8 501 220 219 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 599 8 501 220 221 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 600 6 220 221 214 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 601 6 223 222 215 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 602 7 222 223 224 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 603 8 472 223 222 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 604 8 472 223 224 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 605 6 223 224 214 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 606 6 226 225 215 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 607 7 225 226 227 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 608 8 584 226 225 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 609 8 584 226 227 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 610 6 226 227 214 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 611 1 229 228 233 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 612 2 141 228 229 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 613 2 141 228 233 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 614 1 228 229 230 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 615 3 228 229 234 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 616 3 230 229 234 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 617 1 229 230 231 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 618 2 19 230 229 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 619 2 19 230 231 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 620 1 230 231 232 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 621 3 230 231 235 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 622 3 232 231 235 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 623 1 231 232 233 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 624 2 426 232 231 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 625 2 426 232 233 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 626 1 228 233 232 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 627 3 228 233 236 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 628 3 232 233 236 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 629 4 238 237 241 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 630 4 238 237 244 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 631 4 238 237 247 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 632 4 238 237 250 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 633 5 241 237 244 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 634 5 241 237 247 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 635 5 241 237 250 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 636 5 244 237 247 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 637 5 244 237 250 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 638 5 247 237 250 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 639 4 237 238 239 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 640 4 237 238 242 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 641 4 237 238 245 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 642 4 237 238 248 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 643 5 239 238 242 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 644 5 239 238 245 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 645 5 239 238 248 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 646 5 242 238 245 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 647 5 242 238 248 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 648 5 245 238 248 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 649 6 240 239 238 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 650 7 239 240 241 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 651 8 1 240 239 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 652 8 1 240 241 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 653 6 240 241 237 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 654 6 243 242 238 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 655 7 242 243 244 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 656 8 481 243 242 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 657 8 481 243 244 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 658 6 243 244 237 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 659 6 246 245 238 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 660 7 245 246 247 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 661 8 467 246 245 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 662 8 467 246 247 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 663 6 246 247 237 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 664 6 249 248 238 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 665 7 248 249 250 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 666 8 575 249 248 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 667 8 575 249 250 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 668 6 249 250 237 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 669 1 252 251 256 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 670 2 116 251 252 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 671 2 116 251 256 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 672 1 251 252 253 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 673 3 251 252 257 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 674 3 253 252 257 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 675 1 252 253 254 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 676 2 392 253 252 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 677 2 392 253 254 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 678 1 253 254 255 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 679 3 253 254 258 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 680 3 255 254 258 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 681 1 254 255 256 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 682 2 82 255 254 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 683 2 82 255 256 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 684 1 251 256 255 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 685 3 251 256 259 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 686 3 255 256 259 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 687 4 261 260 264 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 688 4 261 260 267 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 689 4 261 260 270 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 690 4 261 260 273 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 691 5 264 260 267 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 692 5 264 260 270 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 693 5 264 260 273 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 694 5 267 260 270 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 695 5 267 260 273 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 696 5 270 260 273 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 697 4 260 261 262 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 698 4 260 261 265 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 699 4 260 261 268 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 700 4 260 261 271 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 701 5 262 261 265 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 702 5 262 261 268 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 703 5 262 261 271 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 704 5 265 261 268 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 705 5 265 261 271 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 706 5 268 261 271 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 707 6 263 262 261 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 708 7 262 263 264 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 709 8 458 263 262 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 710 8 458 263 264 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 711 6 263 264 260 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 712 6 266 265 261 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 713 7 265 266 267 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 714 8 566 266 265 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 715 8 566 266 267 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 716 6 266 267 260 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 717 6 269 268 261 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 718 7 268 269 270 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 719 8 72 269 268 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 720 8 72 269 270 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 721 6 269 270 260 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 722 6 272 271 261 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 723 7 271 272 273 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 724 8 512 272 271 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 725 8 512 272 273 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 726 6 272 273 260 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 727 1 275 274 279 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 728 2 59 274 275 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 729 2 59 274 279 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 730 1 274 275 276 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 731 3 274 275 280 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 732 3 276 275 280 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 733 1 275 276 277 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 734 2 172 276 275 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 735 2 172 276 277 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 736 1 276 277 278 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 737 3 276 277 281 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 738 3 278 277 281 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 739 1 277 278 279 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 740 2 434 278 277 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 741 2 434 278 279 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 742 1 274 279 278 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 743 3 274 279 282 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 744 3 278 279 282 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 745 4 284 283 287 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 746 4 284 283 290 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 747 4 284 283 293 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 748 4 284 283 296 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 749 5 287 283 290 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 750 5 287 283 293 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 751 5 287 283 296 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 752 5 290 283 293 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 753 5 290 283 296 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 754 5 293 283 296 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 755 4 283 284 285 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 756 4 283 284 288 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 757 4 283 284 291 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 758 4 283 284 294 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 759 5 285 284 288 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 760 5 285 284 291 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 761 5 285 284 294 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 762 5 288 284 291 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 763 5 288 284 294 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 764 5 291 284 294 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 765 6 286 285 284 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 766 7 285 286 287 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 767 8 49 286 285 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 768 8 49 286 287 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 769 6 286 287 283 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 770 6 289 288 284 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 771 7 288 289 290 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 772 8 492 289 288 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 773 8 492 289 290 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 774 6 289 290 283 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 775 6 292 291 284 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 776 7 291 292 293 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 777 8 447 292 291 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 778 8 447 292 293 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 779 6 292 293 283 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 780 6 295 294 284 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 781 7 294 295 296 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 782 8 555 295 294 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 783 8 555 295 296 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 784 6 295 296 283 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 785 4 298 297 301 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 786 4 298 297 304 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 787 4 298 297 307 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 788 4 298 297 310 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 789 5 301 297 304 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 790 5 301 297 307 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 791 5 301 297 310 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 792 5 304 297 307 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 793 5 304 297 310 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 794 5 307 297 310 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 795 4 297 298 299 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 796 4 297 298 302 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 797 4 297 298 305 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 798 4 297 298 308 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 799 5 299 298 302 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 800 5 299 298 305 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 801 5 299 298 308 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 802 5 302 298 305 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 803 5 302 298 308 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 804 5 305 298 308 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 805 6 300 299 298 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 806 7 299 300 301 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 807 8 546 300 299 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 808 8 546 300 301 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 809 6 300 301 297 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 810 6 303 302 298 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 811 7 302 303 304 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 812 8 582 303 302 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 813 8 582 303 304 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 814 6 303 304 297 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 815 6 306 305 298 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 816 7 305 306 307 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 817 8 47 306 305 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 818 8 47 306 307 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 819 6 306 307 297 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 820 6 309 308 298 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 821 7 308 309 310 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 822 8 371 309 308 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 823 8 371 309 310 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 824 6 309 310 297 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 825 4 312 311 315 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 826 4 312 311 318 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 827 4 312 311 321 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 828 4 312 311 324 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 829 5 315 311 318 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 830 5 315 311 321 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 831 5 315 311 324 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 832 5 318 311 321 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 833 5 318 311 324 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 834 5 321 311 324 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 835 4 311 312 313 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 836 4 311 312 316 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 837 4 311 312 319 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 838 4 311 312 322 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 839 5 313 312 316 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 840 5 313 312 319 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 841 5 313 312 322 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 842 5 316 312 319 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 843 5 316 312 322 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 844 5 319 312 322 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 845 6 314 313 312 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 846 7 313 314 315 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 847 8 557 314 313 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 848 8 557 314 315 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 849 6 314 315 311 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 850 6 317 316 312 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 851 7 316 317 318 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 852 8 519 317 316 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 853 8 519 317 318 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 854 6 317 318 311 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 855 6 320 319 312 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 856 7 319 320 321 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 857 8 362 320 319 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 858 8 362 320 321 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 859 6 320 321 311 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 860 6 323 322 312 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 861 7 322 323 324 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 862 8 26 323 322 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 863 8 26 323 324 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 864 6 323 324 311 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 865 4 326 325 329 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 866 4 326 325 332 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 867 4 326 325 335 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 868 4 326 325 338 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 869 5 329 325 332 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 870 5 329 325 335 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 871 5 329 325 338 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 872 5 332 325 335 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 873 5 332 325 338 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 874 5 335 325 338 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 875 4 325 326 327 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 876 4 325 326 330 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 877 4 325 326 333 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 878 4 325 326 336 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 879 5 327 326 330 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 880 5 327 326 333 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 881 5 327 326 336 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 882 5 330 326 333 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 883 5 330 326 336 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 884 5 333 326 336 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 885 6 328 327 326 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 886 7 327 328 329 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 887 8 70 328 327 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 888 8 70 328 329 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 889 6 328 329 325 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 890 6 331 330 326 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 891 7 330 331 332 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 892 8 384 331 330 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 893 8 384 331 332 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 894 6 331 332 325 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 895 6 334 333 326 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 896 7 333 334 335 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 897 8 526 334 333 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 898 8 526 334 335 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 899 6 334 335 325 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 900 6 337 336 326 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 901 7 336 337 338 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 902 8 571 337 336 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 903 8 571 337 338 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 904 6 337 338 325 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 905 4 340 339 343 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 906 4 340 339 346 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 907 4 340 339 349 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 908 4 340 339 352 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 909 5 343 339 346 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 910 5 343 339 349 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 911 5 343 339 352 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 912 5 346 339 349 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 913 5 346 339 352 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 914 5 349 339 352 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 915 4 339 340 341 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 916 4 339 340 344 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 917 4 339 340 347 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 918 4 339 340 350 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 919 5 341 340 344 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 920 5 341 340 347 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 921 5 341 340 350 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 922 5 344 340 347 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 923 5 344 340 350 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 924 5 347 340 350 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 925 6 342 341 340 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 926 7 341 342 343 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 927 8 564 342 341 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 928 8 564 342 343 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 929 6 342 343 339 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 930 6 345 344 340 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 931 7 344 345 346 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 932 8 535 345 344 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 933 8 535 345 346 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 934 6 345 346 339 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 935 6 348 347 340 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 936 7 347 348 349 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 937 8 353 348 347 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 938 8 353 348 349 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 939 6 348 349 339 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 940 6 351 350 340 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 941 7 350 351 352 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 942 8 3 351 350 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 943 8 3 351 352 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 944 6 351 352 339 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 945 1 354 353 358 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 946 2 348 353 354 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 947 2 348 353 358 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 948 1 353 354 355 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 949 3 353 354 359 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 950 3 355 354 359 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 951 1 354 355 356 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 952 2 130 355 354 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 953 2 130 355 356 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 954 1 355 356 357 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 955 3 355 356 360 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 956 3 357 356 360 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 957 1 356 357 358 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 958 2 88 357 356 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 959 2 88 357 358 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 960 1 353 358 357 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 961 3 353 358 361 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 962 3 357 358 361 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 963 1 363 362 367 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 964 2 320 362 363 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 965 2 320 362 367 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 966 1 362 363 364 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 967 3 362 363 368 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 968 3 364 363 368 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 969 1 363 364 365 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 970 2 65 364 363 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 971 2 65 364 365 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 972 1 364 365 366 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 973 3 364 365 369 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 974 3 366 365 369 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 975 1 365 366 367 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 976 2 155 366 365 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 977 2 155 366 367 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 978 1 362 367 366 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 979 3 362 367 370 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 980 3 366 367 370 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 981 1 372 371 376 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 982 2 309 371 372 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 983 2 309 371 376 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 984 1 371 372 373 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 985 3 371 372 377 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 986 3 373 372 377 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 987 1 372 373 374 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 988 2 45 373 372 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 989 2 45 373 374 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 990 1 373 374 375 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 991 3 373 374 378 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 992 3 375 374 378 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 993 1 374 375 376 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 994 2 102 375 374 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 995 2 102 375 376 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 996 1 371 376 375 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 997 3 371 376 379 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 998 3 375 376 379 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 999 1 381 380 385 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1000 2 13 380 381 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1001 2 13 380 385 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1002 1 380 381 382 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1003 3 380 381 386 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1004 3 382 381 386 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1005 1 381 382 383 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1006 2 189 382 381 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1007 2 189 382 383 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1008 1 382 383 384 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1009 3 382 383 387 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1010 3 384 383 387 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1011 1 383 384 385 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1012 2 331 384 383 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1013 2 331 384 385 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1014 1 380 385 384 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1015 3 380 385 388 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1016 3 384 385 388 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1017 4 390 389 393 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1018 4 390 389 396 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1019 4 390 389 399 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1020 4 390 389 402 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1021 5 393 389 396 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1022 5 393 389 399 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1023 5 393 389 402 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1024 5 396 389 399 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1025 5 396 389 402 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1026 5 399 389 402 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1027 4 389 390 391 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1028 4 389 390 394 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1029 4 389 390 397 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1030 4 389 390 400 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1031 5 391 390 394 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1032 5 391 390 397 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1033 5 391 390 400 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1034 5 394 390 397 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1035 5 394 390 400 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1036 5 397 390 400 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1037 6 392 391 390 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1038 7 391 392 393 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1039 8 253 392 391 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1040 8 253 392 393 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1041 6 392 393 389 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1042 6 395 394 390 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1043 7 394 395 396 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1044 8 51 395 394 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1045 8 51 395 396 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1046 6 395 396 389 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1047 6 398 397 390 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1048 7 397 398 399 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1049 8 562 398 397 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1050 8 562 398 399 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1051 6 398 399 389 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1052 6 401 400 390 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1053 7 400 401 402 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1054 8 602 401 400 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1055 8 602 401 402 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1056 6 401 402 389 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1057 4 404 403 407 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1058 4 404 403 410 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1059 4 404 403 413 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1060 4 404 403 416 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1061 5 407 403 410 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1062 5 407 403 413 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1063 5 407 403 416 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1064 5 410 403 413 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1065 5 410 403 416 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1066 5 413 403 416 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1067 4 403 404 405 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1068 4 403 404 408 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1069 4 403 404 411 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1070 4 403 404 414 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1071 5 405 404 408 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1072 5 405 404 411 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1073 5 405 404 414 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1074 5 408 404 411 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1075 5 408 404 414 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1076 5 411 404 414 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1077 6 406 405 404 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1078 7 405 406 407 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1079 8 620 406 405 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1080 8 620 406 407 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1081 6 406 407 403 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1082 6 409 408 404 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1083 7 408 409 410 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1084 8 580 409 408 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1085 8 580 409 410 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1086 6 409 410 403 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1087 6 412 411 404 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1088 7 411 412 413 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1089 8 5 412 411 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1090 8 5 412 413 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1091 6 412 413 403 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1092 6 415 414 404 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1093 7 414 415 416 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1094 8 209 415 414 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1095 8 209 415 416 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1096 6 415 416 403 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1097 4 418 417 421 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1098 4 418 417 424 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1099 4 418 417 427 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1100 4 418 417 430 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1101 5 421 417 424 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1102 5 421 417 427 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1103 5 421 417 430 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1104 5 424 417 427 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1105 5 424 417 430 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1106 5 427 417 430 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1107 4 417 418 419 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1108 4 417 418 422 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1109 4 417 418 425 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1110 4 417 418 428 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1111 5 419 418 422 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1112 5 419 418 425 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1113 5 419 418 428 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1114 5 422 418 425 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1115 5 422 418 428 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1116 5 425 418 428 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1117 6 420 419 418 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1118 7 419 420 421 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1119 8 573 420 419 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1120 8 573 420 421 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1121 6 420 421 417 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1122 6 423 422 418 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1123 7 422 423 424 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1124 8 607 423 422 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1125 8 607 423 424 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1126 6 423 424 417 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1127 6 426 425 418 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1128 7 425 426 427 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1129 8 232 426 425 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1130 8 232 426 427 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1131 6 426 427 417 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1132 6 429 428 418 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1133 7 428 429 430 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1134 8 28 429 428 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1135 8 28 429 430 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1136 6 429 430 417 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1137 4 432 431 435 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1138 4 432 431 438 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1139 4 432 431 441 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1140 4 432 431 444 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1141 5 435 431 438 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1142 5 435 431 441 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1143 5 435 431 444 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1144 5 438 431 441 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1145 5 438 431 444 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1146 5 441 431 444 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1147 4 431 432 433 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1148 4 431 432 436 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1149 4 431 432 439 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1150 4 431 432 442 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1151 5 433 432 436 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1152 5 433 432 439 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1153 5 433 432 442 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1154 5 436 432 439 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1155 5 436 432 442 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1156 5 439 432 442 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1157 6 434 433 432 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1158 7 433 434 435 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1159 8 278 434 433 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1160 8 278 434 435 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1161 6 434 435 431 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1162 6 437 436 432 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1163 7 436 437 438 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1164 8 74 437 436 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1165 8 74 437 438 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1166 6 437 438 431 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1167 6 440 439 432 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1168 7 439 440 441 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1169 8 553 440 439 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1170 8 553 440 441 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1171 6 440 441 431 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1172 6 443 442 432 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1173 7 442 443 444 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1174 8 589 443 442 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1175 8 589 443 444 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1176 6 443 444 431 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1177 1 446 445 450 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1178 2 194 445 446 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1179 2 194 445 450 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1180 1 445 446 447 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1181 3 445 446 451 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1182 3 447 446 451 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1183 1 446 447 448 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1184 2 292 447 446 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1185 2 292 447 448 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1186 1 447 448 449 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1187 3 447 448 452 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1188 3 449 448 452 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1189 1 448 449 450 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1190 2 133 449 448 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1191 2 133 449 450 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1192 1 445 450 449 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1193 3 445 450 453 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1194 3 449 450 453 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1195 1 455 454 459 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1196 2 152 454 455 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1197 2 152 454 459 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1198 1 454 455 456 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1199 3 454 455 460 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1200 3 456 455 460 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1201 1 455 456 457 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1202 2 138 456 455 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1203 2 138 456 457 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1204 1 456 457 458 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1205 3 456 457 461 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1206 3 458 457 461 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1207 1 457 458 459 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1208 2 263 458 457 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1209 2 263 458 459 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1210 1 454 459 458 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1211 3 454 459 462 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1212 3 458 459 462 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1213 1 464 463 468 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1214 2 105 463 464 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1215 2 105 463 468 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1216 1 463 464 465 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1217 3 463 464 469 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1218 3 465 464 469 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1219 1 464 465 466 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1220 2 119 465 464 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1221 2 119 465 466 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1222 1 465 466 467 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1223 3 465 466 470 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1224 3 467 466 470 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1225 1 466 467 468 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1226 2 246 467 466 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1227 2 246 467 468 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1228 1 463 468 467 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1229 3 463 468 471 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1230 3 467 468 471 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1231 1 473 472 477 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1232 2 223 472 473 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1233 2 223 472 477 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1234 1 472 473 474 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1235 3 472 473 478 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1236 3 474 473 478 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1237 1 473 474 475 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1238 2 186 474 473 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1239 2 186 474 475 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1240 1 474 475 476 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1241 3 474 475 479 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1242 3 476 475 479 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1243 1 475 476 477 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1244 2 175 476 475 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1245 2 175 476 477 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1246 1 472 477 476 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1247 3 472 477 480 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1248 3 476 477 480 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1249 1 482 481 486 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1250 2 243 481 482 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1251 2 243 481 486 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1252 1 481 482 483 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1253 3 481 482 487 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1254 3 483 482 487 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1255 1 482 483 484 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1256 2 147 483 482 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1257 2 147 483 484 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1258 1 483 484 485 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1259 3 483 484 488 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1260 3 485 484 488 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1261 1 484 485 486 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1262 2 183 485 484 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1263 2 183 485 486 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1264 1 481 486 485 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1265 3 481 486 489 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1266 3 485 486 489 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1267 1 491 490 495 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1268 2 161 490 491 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1269 2 161 490 495 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1270 1 490 491 492 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1271 3 490 491 496 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1272 3 492 491 496 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1273 1 491 492 493 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1274 2 289 492 491 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1275 2 289 492 493 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1276 1 492 493 494 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1277 3 492 493 497 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1278 3 494 493 497 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1279 1 493 494 495 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1280 2 166 494 493 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1281 2 166 494 495 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1282 1 490 495 494 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1283 3 490 495 498 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1284 3 494 495 498 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1285 1 500 499 504 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1286 2 96 499 500 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1287 2 96 499 504 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1288 1 499 500 501 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1289 3 499 500 505 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1290 3 501 500 505 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1291 1 500 501 502 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1292 2 220 501 500 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1293 2 220 501 502 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1294 1 501 502 503 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1295 3 501 502 506 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1296 3 503 502 506 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1297 1 502 503 504 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1298 2 203 503 502 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1299 2 203 503 504 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1300 1 499 504 503 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1301 3 499 504 507 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1302 3 503 504 507 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1303 1 509 508 513 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1304 2 110 508 509 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1305 2 110 508 513 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1306 1 508 509 510 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1307 3 508 509 514 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1308 3 510 509 514 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1309 1 509 510 511 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1310 2 124 510 509 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1311 2 124 510 511 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1312 1 510 511 512 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1313 3 510 511 515 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1314 3 512 511 515 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1315 1 511 512 513 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1316 2 272 512 511 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1317 2 272 512 513 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1318 1 508 513 512 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1319 3 508 513 516 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1320 3 512 513 516 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1321 1 518 517 522 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1322 2 180 517 518 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1323 2 180 517 522 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1324 1 517 518 519 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1325 3 517 518 523 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1326 3 519 518 523 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1327 1 518 519 520 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1328 2 317 519 518 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1329 2 317 519 520 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1330 1 519 520 521 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1331 3 519 520 524 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1332 3 521 520 524 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1333 1 520 521 522 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1334 2 36 521 520 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1335 2 36 521 522 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1336 1 517 522 521 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1337 3 517 522 525 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1338 3 521 522 525 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1339 1 527 526 531 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1340 2 334 526 527 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1341 2 334 526 531 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1342 1 526 527 528 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1343 3 526 527 532 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1344 3 528 527 532 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1345 1 527 528 529 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1346 2 85 528 527 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1347 2 85 528 529 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1348 1 528 529 530 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1349 3 528 529 533 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1350 3 530 529 533 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1351 1 529 530 531 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1352 2 158 530 529 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1353 2 158 530 531 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1354 1 526 531 530 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1355 3 526 531 534 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1356 3 530 531 534 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1357 1 536 535 540 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1358 2 345 535 536 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1359 2 345 535 540 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1360 1 535 536 537 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1361 3 535 536 541 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1362 3 537 536 541 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1363 1 536 537 538 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1364 2 22 537 536 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1365 2 22 537 538 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1366 1 537 538 539 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1367 3 537 538 542 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1368 3 539 538 542 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1369 1 538 539 540 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1370 2 99 539 538 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1371 2 99 539 540 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1372 1 535 540 539 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1373 3 535 540 543 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1374 3 539 540 543 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1375 1 545 544 549 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1376 2 127 544 545 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1377 2 127 544 549 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1378 1 544 545 546 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1379 3 544 545 550 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1380 3 546 545 550 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1381 1 545 546 547 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1382 2 300 546 545 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1383 2 300 546 547 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1384 1 546 547 548 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1385 3 546 547 551 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1386 3 548 547 551 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1387 1 547 548 549 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1388 2 62 548 547 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1389 2 62 548 549 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1390 1 544 549 548 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1391 3 544 549 552 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1392 3 548 549 552 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1393 1 554 553 558 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1394 2 440 553 554 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1395 2 440 553 558 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1396 1 553 554 555 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1397 3 553 554 559 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1398 3 555 554 559 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1399 1 554 555 556 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1400 2 295 555 554 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1401 2 295 555 556 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1402 1 555 556 557 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1403 3 555 556 560 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1404 3 557 556 560 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1405 1 556 557 558 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1406 2 314 557 556 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1407 2 314 557 558 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1408 1 553 558 557 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1409 3 553 558 561 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1410 3 557 558 561 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1411 1 563 562 567 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1412 2 398 562 563 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1413 2 398 562 567 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1414 1 562 563 564 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1415 3 562 563 568 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1416 3 564 563 568 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1417 1 563 564 565 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1418 2 342 564 563 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1419 2 342 564 565 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1420 1 564 565 566 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1421 3 564 565 569 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1422 3 566 565 569 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1423 1 565 566 567 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1424 2 266 566 565 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1425 2 266 566 567 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1426 1 562 567 566 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1427 3 562 567 570 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1428 3 566 567 570 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1429 1 572 571 576 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1430 2 337 571 572 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1431 2 337 571 576 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1432 1 571 572 573 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1433 3 571 572 577 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1434 3 573 572 577 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1435 1 572 573 574 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1436 2 420 573 572 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1437 2 420 573 574 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1438 1 573 574 575 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1439 3 573 574 578 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1440 3 575 574 578 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1441 1 574 575 576 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1442 2 249 575 574 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1443 2 249 575 576 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1444 1 571 576 575 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1445 3 571 576 579 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1446 3 575 576 579 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1447 1 581 580 585 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1448 2 409 580 581 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1449 2 409 580 585 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1450 1 580 581 582 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1451 3 580 581 586 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1452 3 582 581 586 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1453 1 581 582 583 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1454 2 303 582 581 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1455 2 303 582 583 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1456 1 582 583 584 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1457 3 582 583 587 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1458 3 584 583 587 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1459 1 583 584 585 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1460 2 226 584 583 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1461 2 226 584 585 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1462 1 580 585 584 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1463 3 580 585 588 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1464 3 584 585 588 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1465 1 590 589 594 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1466 2 443 589 590 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1467 2 443 589 594 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1468 1 589 590 591 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1469 3 589 590 595 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1470 3 591 590 595 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1471 1 590 591 592 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1472 2 91 591 590 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1473 2 91 591 592 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1474 1 591 592 593 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1475 3 591 592 596 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1476 3 593 592 596 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1477 1 592 593 594 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1478 2 144 593 592 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1479 2 144 593 594 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1480 1 589 594 593 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1481 3 589 594 597 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1482 3 593 594 597 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1483 1 599 598 603 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1484 2 200 598 599 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1485 2 200 598 603 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1486 1 598 599 600 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1487 3 598 599 604 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1488 3 600 599 604 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1489 1 599 600 601 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1490 2 68 600 599 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1491 2 68 600 601 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1492 1 600 601 602 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1493 3 600 601 605 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1494 3 602 601 605 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1495 1 601 602 603 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1496 2 401 602 601 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1497 2 401 602 603 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1498 1 598 603 602 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1499 3 598 603 606 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1500 3 602 603 606 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1501 1 608 607 612 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1502 2 423 607 608 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1503 2 423 607 612 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1504 1 607 608 609 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1505 3 607 608 613 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1506 3 609 608 613 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1507 1 608 609 610 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1508 2 42 609 608 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1509 2 42 609 610 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1510 1 609 610 611 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1511 3 609 610 614 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1512 3 611 610 614 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1513 1 610 611 612 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1514 2 169 611 610 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1515 2 169 611 612 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1516 1 607 612 611 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1517 3 607 612 615 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1518 3 611 612 615 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1519 1 617 616 621 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1520 2 113 616 617 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1521 2 113 616 621 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1522 1 616 617 618 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1523 3 616 617 622 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1524 3 618 617 622 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1525 1 617 618 619 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1526 2 16 618 617 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1527 2 16 618 619 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1528 1 618 619 620 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1529 3 618 619 623 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1530 3 620 619 623 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1531 1 619 620 621 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1532 2 406 620 619 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1533 2 406 620 621 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1534 1 616 621 620 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1535 3 616 621 624 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1536 3 620 621 624 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + +Dihedrals + + 1 1 6 1 2 3 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2 2 6 1 2 7 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 3 3 240 1 2 3 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 4 4 240 1 2 7 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 5 1 2 1 6 5 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 6 2 2 1 6 9 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 7 3 240 1 6 5 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 8 4 240 1 6 9 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 9 5 2 1 240 239 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 10 5 2 1 240 241 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 11 5 6 1 240 239 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 12 5 6 1 240 241 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 13 1 1 2 3 4 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 14 3 1 2 3 351 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 15 2 7 2 3 4 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 16 4 7 2 3 351 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 17 1 2 3 4 5 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 18 2 2 3 4 8 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 19 3 351 3 4 5 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 20 4 351 3 4 8 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 21 5 2 3 351 350 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 22 5 2 3 351 352 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 23 5 4 3 351 350 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 24 5 4 3 351 352 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 25 1 3 4 5 6 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 26 3 3 4 5 412 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 27 2 8 4 5 6 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 28 4 8 4 5 412 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 29 1 4 5 6 1 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 30 2 4 5 6 9 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 31 3 412 5 6 1 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 32 4 412 5 6 9 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 33 5 4 5 412 411 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 34 5 4 5 412 413 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 35 5 6 5 412 411 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 36 5 6 5 412 413 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 37 6 14 10 11 12 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 38 6 14 10 11 15 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 39 6 14 10 11 18 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 40 6 14 10 11 21 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 41 6 17 10 11 12 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 42 6 17 10 11 15 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 43 6 17 10 11 18 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 44 6 17 10 11 21 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 45 6 20 10 11 12 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 46 6 20 10 11 15 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 47 6 20 10 11 18 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 48 6 20 10 11 21 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 49 6 23 10 11 12 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 50 6 23 10 11 15 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 51 6 23 10 11 18 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 52 6 23 10 11 21 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 53 7 11 10 14 13 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 54 8 17 10 14 13 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 55 8 20 10 14 13 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 56 8 23 10 14 13 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 57 7 11 10 17 16 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 58 8 14 10 17 16 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 59 8 20 10 17 16 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 60 8 23 10 17 16 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 61 7 11 10 20 19 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 62 8 14 10 20 19 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 63 8 17 10 20 19 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 64 8 23 10 20 19 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 65 7 11 10 23 22 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 66 8 14 10 23 22 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 67 8 17 10 23 22 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 68 8 20 10 23 22 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 69 7 10 11 12 13 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 70 8 15 11 12 13 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 71 8 18 11 12 13 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 72 8 21 11 12 13 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 73 7 10 11 15 16 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 74 8 12 11 15 16 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 75 8 18 11 15 16 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 76 8 21 11 15 16 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 77 7 10 11 18 19 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 78 8 12 11 18 19 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 79 8 15 11 18 19 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 80 8 21 11 18 19 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 81 7 10 11 21 22 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 82 8 12 11 21 22 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 83 8 15 11 21 22 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 84 8 18 11 21 22 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 85 9 11 12 13 14 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 86 10 11 12 13 380 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 87 9 12 13 14 10 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 88 10 380 13 14 10 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 89 5 12 13 380 381 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 90 5 12 13 380 385 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 91 5 14 13 380 381 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 92 5 14 13 380 385 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 93 9 11 15 16 17 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 94 10 11 15 16 618 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 95 9 15 16 17 10 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 96 10 618 16 17 10 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 97 5 15 16 618 617 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 98 5 15 16 618 619 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 99 5 17 16 618 617 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 100 5 17 16 618 619 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 101 9 11 18 19 20 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 102 10 11 18 19 230 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 103 9 18 19 20 10 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 104 10 230 19 20 10 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 105 5 18 19 230 229 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 106 5 18 19 230 231 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 107 5 20 19 230 229 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 108 5 20 19 230 231 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 109 9 11 21 22 23 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 110 10 11 21 22 537 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 111 9 21 22 23 10 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 112 10 537 22 23 10 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 113 5 21 22 537 536 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 114 5 21 22 537 538 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 115 5 23 22 537 536 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 116 5 23 22 537 538 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 117 1 29 24 25 26 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 118 2 29 24 25 30 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 119 3 217 24 25 26 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 120 4 217 24 25 30 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 121 1 25 24 29 28 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 122 2 25 24 29 32 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 123 3 217 24 29 28 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 124 4 217 24 29 32 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 125 5 25 24 217 216 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 126 5 25 24 217 218 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 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('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 270 6 60 56 57 61 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 271 6 60 56 57 64 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 272 6 60 56 57 67 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 273 6 63 56 57 58 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 274 6 63 56 57 61 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 275 6 63 56 57 64 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 276 6 63 56 57 67 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 277 6 66 56 57 58 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 278 6 66 56 57 61 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 279 6 66 56 57 64 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 280 6 66 56 57 67 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 281 6 69 56 57 58 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 282 6 69 56 57 61 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 283 6 69 56 57 64 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 284 6 69 56 57 67 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 285 7 57 56 60 59 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 286 8 63 56 60 59 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 287 8 66 56 60 59 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 288 8 69 56 60 59 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 289 7 57 56 63 62 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 290 8 60 56 63 62 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 291 8 66 56 63 62 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 292 8 69 56 63 62 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 293 7 57 56 66 65 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 294 8 60 56 66 65 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 295 8 63 56 66 65 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 296 8 69 56 66 65 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 297 7 57 56 69 68 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 298 8 60 56 69 68 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 299 8 63 56 69 68 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 300 8 66 56 69 68 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 301 7 56 57 58 59 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 302 8 61 57 58 59 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 303 8 64 57 58 59 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 304 8 67 57 58 59 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 305 7 56 57 61 62 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 306 8 58 57 61 62 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 307 8 64 57 61 62 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 308 8 67 57 61 62 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 309 7 56 57 64 65 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 310 8 58 57 64 65 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 311 8 61 57 64 65 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 312 8 67 57 64 65 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 313 7 56 57 67 68 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 314 8 58 57 67 68 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 315 8 61 57 67 68 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 316 8 64 57 67 68 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 317 9 57 58 59 60 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 318 10 57 58 59 274 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 319 9 58 59 60 56 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 320 10 274 59 60 56 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 321 5 58 59 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('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 567 8 117 107 114 113 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 568 8 120 107 114 113 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 569 7 108 107 117 116 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 570 8 111 107 117 116 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 571 8 114 107 117 116 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 572 8 120 107 117 116 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 573 7 108 107 120 119 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 574 8 111 107 120 119 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 575 8 114 107 120 119 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 576 8 117 107 120 119 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 577 7 107 108 109 110 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 578 8 112 108 109 110 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 579 8 115 108 109 110 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 580 8 118 108 109 110 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 581 7 107 108 112 113 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 582 8 109 108 112 113 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 583 8 115 108 112 113 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 584 8 118 108 112 113 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 585 7 107 108 115 116 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 586 8 109 108 115 116 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 587 8 112 108 115 116 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 588 8 118 108 115 116 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 589 7 107 108 118 119 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 590 8 109 108 118 119 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 591 8 112 108 118 119 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 592 8 115 108 118 119 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 593 9 108 109 110 111 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 594 10 108 109 110 508 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 595 9 109 110 111 107 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 596 10 508 110 111 107 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 597 5 109 110 508 509 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 598 5 109 110 508 513 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 599 5 111 110 508 509 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 600 5 111 110 508 513 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 601 9 108 112 113 114 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 602 10 108 112 113 616 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 603 9 112 113 114 107 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 604 10 616 113 114 107 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 605 5 112 113 616 617 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 606 5 112 113 616 621 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 607 5 114 113 616 617 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 608 5 114 113 616 621 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 609 9 108 115 116 117 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 610 10 108 115 116 251 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 611 9 115 116 117 107 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 612 10 251 116 117 107 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 613 5 115 116 251 252 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 614 5 115 116 251 256 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 615 5 117 116 251 252 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 616 5 117 116 251 256 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 617 9 108 118 119 120 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 618 10 108 118 119 465 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 619 9 118 119 120 107 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 620 10 465 119 120 107 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 621 5 118 119 465 464 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 622 5 118 119 465 466 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 623 5 120 119 465 464 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 624 5 120 119 465 466 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 625 6 125 121 122 123 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 626 6 125 121 122 126 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 627 6 125 121 122 129 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 628 6 125 121 122 132 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 629 6 128 121 122 123 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 630 6 128 121 122 126 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 631 6 128 121 122 129 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 632 6 128 121 122 132 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 633 6 131 121 122 123 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 634 6 131 121 122 126 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 635 6 131 121 122 129 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 636 6 131 121 122 132 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 637 6 134 121 122 123 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 638 6 134 121 122 126 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 639 6 134 121 122 129 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 640 6 134 121 122 132 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 641 7 122 121 125 124 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 642 8 128 121 125 124 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 643 8 131 121 125 124 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 644 8 134 121 125 124 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 645 7 122 121 128 127 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 646 8 125 121 128 127 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 647 8 131 121 128 127 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 648 8 134 121 128 127 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 649 7 122 121 131 130 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 650 8 125 121 131 130 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 651 8 128 121 131 130 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 652 8 134 121 131 130 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 653 7 122 121 134 133 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 654 8 125 121 134 133 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 655 8 128 121 134 133 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 656 8 131 121 134 133 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 657 7 121 122 123 124 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 658 8 126 122 123 124 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 659 8 129 122 123 124 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 660 8 132 122 123 124 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 661 7 121 122 126 127 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 662 8 123 122 126 127 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 663 8 129 122 126 127 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 664 8 132 122 126 127 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 665 7 121 122 129 130 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 666 8 123 122 129 130 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 667 8 126 122 129 130 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 668 8 132 122 129 130 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 669 7 121 122 132 133 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 670 8 123 122 132 133 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 671 8 126 122 132 133 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 672 8 129 122 132 133 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 673 9 122 123 124 125 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 674 10 122 123 124 510 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 675 9 123 124 125 121 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 676 10 510 124 125 121 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 677 5 123 124 510 509 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 678 5 123 124 510 511 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 679 5 125 124 510 509 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 680 5 125 124 510 511 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 681 9 122 126 127 128 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 682 10 122 126 127 544 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 683 9 126 127 128 121 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 684 10 544 127 128 121 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 685 5 126 127 544 545 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 686 5 126 127 544 549 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 687 5 128 127 544 545 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 688 5 128 127 544 549 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 689 9 122 129 130 131 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 690 10 122 129 130 355 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 691 9 129 130 131 121 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 692 10 355 130 131 121 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 693 5 129 130 355 354 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 694 5 129 130 355 356 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 695 5 131 130 355 354 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 696 5 131 130 355 356 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 697 9 122 132 133 134 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 698 10 122 132 133 449 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 699 9 132 133 134 121 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 700 10 449 133 134 121 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 701 5 132 133 449 448 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 702 5 132 133 449 450 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 703 5 134 133 449 448 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 704 5 134 133 449 450 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 705 6 139 135 136 137 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 706 6 139 135 136 140 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 707 6 139 135 136 143 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 708 6 139 135 136 146 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 709 6 142 135 136 137 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 710 6 142 135 136 140 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 711 6 142 135 136 143 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 712 6 142 135 136 146 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 713 6 145 135 136 137 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 714 6 145 135 136 140 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 715 6 145 135 136 143 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 716 6 145 135 136 146 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 717 6 148 135 136 137 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 718 6 148 135 136 140 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 719 6 148 135 136 143 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 720 6 148 135 136 146 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 721 7 136 135 139 138 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 722 8 142 135 139 138 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 723 8 145 135 139 138 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 724 8 148 135 139 138 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 725 7 136 135 142 141 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 726 8 139 135 142 141 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 727 8 145 135 142 141 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 728 8 148 135 142 141 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 729 7 136 135 145 144 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 730 8 139 135 145 144 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 731 8 142 135 145 144 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 732 8 148 135 145 144 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 733 7 136 135 148 147 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 734 8 139 135 148 147 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 735 8 142 135 148 147 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 736 8 145 135 148 147 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 737 7 135 136 137 138 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 738 8 140 136 137 138 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 739 8 143 136 137 138 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 740 8 146 136 137 138 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 741 7 135 136 140 141 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 742 8 137 136 140 141 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 743 8 143 136 140 141 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 744 8 146 136 140 141 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 745 7 135 136 143 144 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 746 8 137 136 143 144 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 747 8 140 136 143 144 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 748 8 146 136 143 144 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 749 7 135 136 146 147 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 750 8 137 136 146 147 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 751 8 140 136 146 147 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 752 8 143 136 146 147 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 753 9 136 137 138 139 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 754 10 136 137 138 456 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 755 9 137 138 139 135 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 756 10 456 138 139 135 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 757 5 137 138 456 455 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 758 5 137 138 456 457 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 759 5 139 138 456 455 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 760 5 139 138 456 457 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 761 9 136 140 141 142 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 762 10 136 140 141 228 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 763 9 140 141 142 135 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 764 10 228 141 142 135 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 765 5 140 141 228 229 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 766 5 140 141 228 233 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 767 5 142 141 228 229 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 768 5 142 141 228 233 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 769 9 136 143 144 145 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 770 10 136 143 144 593 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 771 9 143 144 145 135 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 772 10 593 144 145 135 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 773 5 143 144 593 592 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 774 5 143 144 593 594 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 775 5 145 144 593 592 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 776 5 145 144 593 594 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 777 9 136 146 147 148 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 778 10 136 146 147 483 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 779 9 146 147 148 135 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 780 10 483 147 148 135 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 781 5 146 147 483 482 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 782 5 146 147 483 484 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 783 5 148 147 483 482 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 784 5 148 147 483 484 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 785 6 153 149 150 151 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 786 6 153 149 150 154 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 787 6 153 149 150 157 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 788 6 153 149 150 160 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 789 6 156 149 150 151 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 790 6 156 149 150 154 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 791 6 156 149 150 157 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 792 6 156 149 150 160 # 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('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 833 9 150 151 152 153 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 834 10 150 151 152 454 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 835 9 151 152 153 149 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 836 10 454 152 153 149 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 837 5 151 152 454 455 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 838 5 151 152 454 459 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 839 5 153 152 454 455 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 840 5 153 152 454 459 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 841 9 150 154 155 156 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 842 10 150 154 155 366 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 843 9 154 155 156 149 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 844 10 366 155 156 149 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 845 5 154 155 366 365 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 846 5 154 155 366 367 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 847 5 156 155 366 365 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 848 5 156 155 366 367 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 849 9 150 157 158 159 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 850 10 150 157 158 530 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 851 9 157 158 159 149 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 852 10 530 158 159 149 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 853 5 157 158 530 529 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 854 5 157 158 530 531 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 855 5 159 158 530 529 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 856 5 159 158 530 531 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 857 9 150 160 161 162 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 858 10 150 160 161 490 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 859 9 160 161 162 149 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 860 10 490 161 162 149 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 861 5 160 161 490 491 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 862 5 160 161 490 495 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 863 5 162 161 490 491 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 864 5 162 161 490 495 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 865 6 167 163 164 165 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 866 6 167 163 164 168 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 867 6 167 163 164 171 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 868 6 167 163 164 174 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 869 6 170 163 164 165 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 870 6 170 163 164 168 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 871 6 170 163 164 171 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 872 6 170 163 164 174 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 873 6 173 163 164 165 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 874 6 173 163 164 168 # 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('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 885 7 164 163 170 169 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 886 8 167 163 170 169 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 887 8 173 163 170 169 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 888 8 176 163 170 169 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 889 7 164 163 173 172 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 890 8 167 163 173 172 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 891 8 170 163 173 172 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 892 8 176 163 173 172 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 893 7 164 163 176 175 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 894 8 167 163 176 175 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 895 8 170 163 176 175 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 896 8 173 163 176 175 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 897 7 163 164 165 166 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 898 8 168 164 165 166 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 899 8 171 164 165 166 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 900 8 174 164 165 166 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 901 7 163 164 168 169 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 902 8 165 164 168 169 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 903 8 171 164 168 169 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 904 8 174 164 168 169 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 905 7 163 164 171 172 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 906 8 165 164 171 172 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 907 8 168 164 171 172 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 908 8 174 164 171 172 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 909 7 163 164 174 175 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 910 8 165 164 174 175 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 911 8 168 164 174 175 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 912 8 171 164 174 175 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 913 9 164 165 166 167 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 914 10 164 165 166 494 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 915 9 165 166 167 163 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 916 10 494 166 167 163 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 917 5 165 166 494 493 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 918 5 165 166 494 495 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 919 5 167 166 494 493 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 920 5 167 166 494 495 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 921 9 164 168 169 170 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 922 10 164 168 169 611 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 923 9 168 169 170 163 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 924 10 611 169 170 163 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 925 5 168 169 611 610 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 926 5 168 169 611 612 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 927 5 170 169 611 610 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 928 5 170 169 611 612 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 929 9 164 171 172 173 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 930 10 164 171 172 276 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 931 9 171 172 173 163 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 932 10 276 172 173 163 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 933 5 171 172 276 275 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 934 5 171 172 276 277 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 935 5 173 172 276 275 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 936 5 173 172 276 277 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 937 9 164 174 175 176 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 938 10 164 174 175 476 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 939 9 174 175 176 163 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 940 10 476 175 176 163 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 941 5 174 175 476 475 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 942 5 174 175 476 477 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 943 5 176 175 476 475 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 944 5 176 175 476 477 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 945 6 181 177 178 179 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 946 6 181 177 178 182 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 947 6 181 177 178 185 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 948 6 181 177 178 188 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 949 6 184 177 178 179 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 950 6 184 177 178 182 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 951 6 184 177 178 185 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 952 6 184 177 178 188 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 953 6 187 177 178 179 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 954 6 187 177 178 182 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 955 6 187 177 178 185 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 956 6 187 177 178 188 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 957 6 190 177 178 179 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 958 6 190 177 178 182 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 959 6 190 177 178 185 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 960 6 190 177 178 188 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 961 7 178 177 181 180 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 962 8 184 177 181 180 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 963 8 187 177 181 180 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 964 8 190 177 181 180 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 965 7 178 177 184 183 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 966 8 181 177 184 183 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 967 8 187 177 184 183 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 968 8 190 177 184 183 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 969 7 178 177 187 186 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 970 8 181 177 187 186 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 971 8 184 177 187 186 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 972 8 190 177 187 186 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 973 7 178 177 190 189 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 974 8 181 177 190 189 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 975 8 184 177 190 189 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 976 8 187 177 190 189 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 977 7 177 178 179 180 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 978 8 182 178 179 180 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 979 8 185 178 179 180 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 980 8 188 178 179 180 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 981 7 177 178 182 183 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 982 8 179 178 182 183 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 983 8 185 178 182 183 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 984 8 188 178 182 183 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 985 7 177 178 185 186 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 986 8 179 178 185 186 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 987 8 182 178 185 186 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 988 8 188 178 185 186 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 989 7 177 178 188 189 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 990 8 179 178 188 189 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 991 8 182 178 188 189 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 992 8 185 178 188 189 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 993 9 178 179 180 181 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 994 10 178 179 180 517 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 995 9 179 180 181 177 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 996 10 517 180 181 177 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 997 5 179 180 517 518 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 998 5 179 180 517 522 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 999 5 181 180 517 518 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1000 5 181 180 517 522 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1001 9 178 182 183 184 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1002 10 178 182 183 485 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1003 9 182 183 184 177 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1004 10 485 183 184 177 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1005 5 182 183 485 484 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1006 5 182 183 485 486 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1007 5 184 183 485 484 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1008 5 184 183 485 486 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1009 9 178 185 186 187 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1010 10 178 185 186 474 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1011 9 185 186 187 177 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1012 10 474 186 187 177 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1013 5 185 186 474 473 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1014 5 185 186 474 475 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1015 5 187 186 474 473 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1016 5 187 186 474 475 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1017 9 178 188 189 190 # 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('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1110 2 206 205 210 213 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1111 3 197 205 210 209 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1112 4 197 205 210 213 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1113 1 205 206 207 208 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1114 3 205 206 207 39 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1115 2 211 206 207 208 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1116 4 211 206 207 39 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1117 1 206 207 208 209 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1118 2 206 207 208 212 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1119 3 39 207 208 209 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1120 4 39 207 208 212 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1121 1 207 208 209 210 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1122 3 207 208 209 415 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1123 2 212 208 209 210 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1124 4 212 208 209 415 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1125 1 208 209 210 205 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1126 2 208 209 210 213 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1127 3 415 209 210 205 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1128 4 415 209 210 213 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1129 5 208 209 415 414 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1130 5 208 209 415 416 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1131 5 210 209 415 414 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1132 5 210 209 415 416 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1133 6 218 214 215 216 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1134 6 218 214 215 219 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1135 6 218 214 215 222 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1136 6 218 214 215 225 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1137 6 221 214 215 216 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1138 6 221 214 215 219 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1139 6 221 214 215 222 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1140 6 221 214 215 225 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1141 6 224 214 215 216 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1142 6 224 214 215 219 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1143 6 224 214 215 222 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1144 6 224 214 215 225 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1145 6 227 214 215 216 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1146 6 227 214 215 219 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1147 6 227 214 215 222 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1148 6 227 214 215 225 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1149 7 215 214 218 217 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1150 8 221 214 218 217 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1151 8 224 214 218 217 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1152 8 227 214 218 217 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1153 7 215 214 221 220 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1154 8 218 214 221 220 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1155 8 224 214 221 220 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1156 8 227 214 221 220 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1157 7 215 214 224 223 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1158 8 218 214 224 223 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1159 8 221 214 224 223 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1160 8 227 214 224 223 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1161 7 215 214 227 226 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1162 8 218 214 227 226 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1163 8 221 214 227 226 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1164 8 224 214 227 226 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1165 7 214 215 216 217 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1166 8 219 215 216 217 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1167 8 222 215 216 217 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1168 8 225 215 216 217 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1169 7 214 215 219 220 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1170 8 216 215 219 220 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1171 8 222 215 219 220 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1172 8 225 215 219 220 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1173 7 214 215 222 223 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1174 8 216 215 222 223 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1175 8 219 215 222 223 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1176 8 225 215 222 223 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1177 7 214 215 225 226 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1178 8 216 215 225 226 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1179 8 219 215 225 226 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1180 8 222 215 225 226 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1181 9 215 216 217 218 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1182 10 215 216 217 24 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1183 9 216 217 218 214 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1184 10 24 217 218 214 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1185 9 215 219 220 221 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1186 10 215 219 220 501 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1187 9 219 220 221 214 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1188 10 501 220 221 214 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1189 5 219 220 501 500 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1190 5 219 220 501 502 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1191 5 221 220 501 500 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1192 5 221 220 501 502 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1193 9 215 222 223 224 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1194 10 215 222 223 472 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1195 9 222 223 224 214 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1196 10 472 223 224 214 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1197 5 222 223 472 473 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1198 5 222 223 472 477 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1199 5 224 223 472 473 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1200 5 224 223 472 477 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1201 9 215 225 226 227 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1202 10 215 225 226 584 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1203 9 225 226 227 214 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1204 10 584 226 227 214 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1205 5 225 226 584 583 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1206 5 225 226 584 585 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1207 5 227 226 584 583 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1208 5 227 226 584 585 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1209 1 233 228 229 230 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1210 2 233 228 229 234 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1211 3 141 228 229 230 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1212 4 141 228 229 234 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1213 1 229 228 233 232 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1214 2 229 228 233 236 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1215 3 141 228 233 232 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1216 4 141 228 233 236 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1217 1 228 229 230 231 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1218 3 228 229 230 19 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1219 2 234 229 230 231 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1220 4 234 229 230 19 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1221 1 229 230 231 232 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1222 2 229 230 231 235 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1223 3 19 230 231 232 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1224 4 19 230 231 235 # 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10 284 294 295 555 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1515 9 294 295 296 283 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1516 10 555 295 296 283 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1517 5 294 295 555 554 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1518 5 294 295 555 556 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1519 5 296 295 555 554 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1520 5 296 295 555 556 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1521 6 301 297 298 299 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1522 6 301 297 298 302 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1523 6 301 297 298 305 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1524 6 301 297 298 308 # 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('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1575 5 301 300 546 545 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1576 5 301 300 546 547 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1577 9 298 302 303 304 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1578 10 298 302 303 582 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1579 9 302 303 304 297 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1580 10 582 303 304 297 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1581 5 302 303 582 581 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1582 5 302 303 582 583 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1583 5 304 303 582 581 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1584 5 304 303 582 583 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1585 9 298 305 306 307 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1586 10 298 305 306 47 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1587 9 305 306 307 297 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1588 10 47 306 307 297 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1589 9 298 308 309 310 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1590 10 298 308 309 371 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1591 9 308 309 310 297 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1592 10 371 309 310 297 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1593 5 308 309 371 372 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1594 5 308 309 371 376 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1595 5 310 309 371 372 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1596 5 310 309 371 376 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1597 6 315 311 312 313 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1598 6 315 311 312 316 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1599 6 315 311 312 319 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1600 6 315 311 312 322 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1601 6 318 311 312 313 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1602 6 318 311 312 316 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1603 6 318 311 312 319 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1604 6 318 311 312 322 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1605 6 321 311 312 313 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1606 6 321 311 312 316 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1607 6 321 311 312 319 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1608 6 321 311 312 322 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1609 6 324 311 312 313 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1610 6 324 311 312 316 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1611 6 324 311 312 319 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1612 6 324 311 312 322 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1613 7 312 311 315 314 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1614 8 318 311 315 314 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1615 8 321 311 315 314 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1616 8 324 311 315 314 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1617 7 312 311 318 317 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1618 8 315 311 318 317 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1619 8 321 311 318 317 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1620 8 324 311 318 317 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1621 7 312 311 321 320 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1622 8 315 311 321 320 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1623 8 318 311 321 320 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1624 8 324 311 321 320 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1625 7 312 311 324 323 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1626 8 315 311 324 323 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1627 8 318 311 324 323 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1628 8 321 311 324 323 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1629 7 311 312 313 314 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1630 8 316 312 313 314 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1631 8 319 312 313 314 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1632 8 322 312 313 314 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1633 7 311 312 316 317 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1634 8 313 312 316 317 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1635 8 319 312 316 317 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1636 8 322 312 316 317 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1637 7 311 312 319 320 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1638 8 313 312 319 320 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1639 8 316 312 319 320 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1640 8 322 312 319 320 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1641 7 311 312 322 323 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1642 8 313 312 322 323 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1643 8 316 312 322 323 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1644 8 319 312 322 323 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1645 9 312 313 314 315 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1646 10 312 313 314 557 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1647 9 313 314 315 311 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1648 10 557 314 315 311 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1649 5 313 314 557 556 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1650 5 313 314 557 558 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1651 5 315 314 557 556 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1652 5 315 314 557 558 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1653 9 312 316 317 318 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1654 10 312 316 317 519 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1655 9 316 317 318 311 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1656 10 519 317 318 311 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1657 5 316 317 519 518 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1658 5 316 317 519 520 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1659 5 318 317 519 518 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1660 5 318 317 519 520 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1661 9 312 319 320 321 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1662 10 312 319 320 362 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1663 9 319 320 321 311 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1664 10 362 320 321 311 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1665 5 319 320 362 363 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1666 5 319 320 362 367 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1667 5 321 320 362 363 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1668 5 321 320 362 367 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1669 9 312 322 323 324 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1670 10 312 322 323 26 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1671 9 322 323 324 311 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1672 10 26 323 324 311 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1673 6 329 325 326 327 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1674 6 329 325 326 330 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1675 6 329 325 326 333 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1676 6 329 325 326 336 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1677 6 332 325 326 327 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1678 6 332 325 326 330 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1679 6 332 325 326 333 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1680 6 332 325 326 336 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1681 6 335 325 326 327 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1682 6 335 325 326 330 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1683 6 335 325 326 333 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1684 6 335 325 326 336 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1685 6 338 325 326 327 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1686 6 338 325 326 330 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1687 6 338 325 326 333 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1688 6 338 325 326 336 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1689 7 326 325 329 328 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1690 8 332 325 329 328 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1691 8 335 325 329 328 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1692 8 338 325 329 328 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1693 7 326 325 332 331 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1694 8 329 325 332 331 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1695 8 335 325 332 331 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1696 8 338 325 332 331 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1697 7 326 325 335 334 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1698 8 329 325 335 334 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1699 8 332 325 335 334 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1700 8 338 325 335 334 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1701 7 326 325 338 337 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1702 8 329 325 338 337 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1703 8 332 325 338 337 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1704 8 335 325 338 337 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1705 7 325 326 327 328 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1706 8 330 326 327 328 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1707 8 333 326 327 328 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1708 8 336 326 327 328 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1709 7 325 326 330 331 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1710 8 327 326 330 331 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1711 8 333 326 330 331 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1712 8 336 326 330 331 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1713 7 325 326 333 334 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1714 8 327 326 333 334 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1715 8 330 326 333 334 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1716 8 336 326 333 334 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1717 7 325 326 336 337 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1718 8 327 326 336 337 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1719 8 330 326 336 337 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1720 8 333 326 336 337 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1721 9 326 327 328 329 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1722 10 326 327 328 70 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1723 9 327 328 329 325 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1724 10 70 328 329 325 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1725 9 326 330 331 332 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1726 10 326 330 331 384 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1727 9 330 331 332 325 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1728 10 384 331 332 325 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1729 5 330 331 384 383 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1730 5 330 331 384 385 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1731 5 332 331 384 383 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1732 5 332 331 384 385 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1733 9 326 333 334 335 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1734 10 326 333 334 526 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1735 9 333 334 335 325 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1736 10 526 334 335 325 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1737 5 333 334 526 527 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1738 5 333 334 526 531 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1739 5 335 334 526 527 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1740 5 335 334 526 531 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1741 9 326 336 337 338 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1742 10 326 336 337 571 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1743 9 336 337 338 325 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1744 10 571 337 338 325 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1745 5 336 337 571 572 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1746 5 336 337 571 576 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1747 5 338 337 571 572 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1748 5 338 337 571 576 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1749 6 343 339 340 341 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1750 6 343 339 340 344 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1751 6 343 339 340 347 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1752 6 343 339 340 350 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1753 6 346 339 340 341 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1754 6 346 339 340 344 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1755 6 346 339 340 347 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1756 6 346 339 340 350 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1757 6 349 339 340 341 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1758 6 349 339 340 344 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1759 6 349 339 340 347 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1760 6 349 339 340 350 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1761 6 352 339 340 341 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1762 6 352 339 340 344 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1763 6 352 339 340 347 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1764 6 352 339 340 350 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1765 7 340 339 343 342 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1766 8 346 339 343 342 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1767 8 349 339 343 342 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1768 8 352 339 343 342 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1769 7 340 339 346 345 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1770 8 343 339 346 345 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1771 8 349 339 346 345 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1772 8 352 339 346 345 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1773 7 340 339 349 348 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1774 8 343 339 349 348 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1775 8 346 339 349 348 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1776 8 352 339 349 348 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1777 7 340 339 352 351 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1778 8 343 339 352 351 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1779 8 346 339 352 351 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1780 8 349 339 352 351 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1781 7 339 340 341 342 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1782 8 344 340 341 342 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1783 8 347 340 341 342 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1784 8 350 340 341 342 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1785 7 339 340 344 345 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1786 8 341 340 344 345 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1787 8 347 340 344 345 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1788 8 350 340 344 345 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1789 7 339 340 347 348 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1790 8 341 340 347 348 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1791 8 344 340 347 348 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1792 8 350 340 347 348 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1793 7 339 340 350 351 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1794 8 341 340 350 351 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1795 8 344 340 350 351 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1796 8 347 340 350 351 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1797 9 340 341 342 343 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1798 10 340 341 342 564 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1799 9 341 342 343 339 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1800 10 564 342 343 339 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1801 5 341 342 564 563 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1802 5 341 342 564 565 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1803 5 343 342 564 563 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1804 5 343 342 564 565 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1805 9 340 344 345 346 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1806 10 340 344 345 535 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1807 9 344 345 346 339 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1808 10 535 345 346 339 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1809 5 344 345 535 536 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1810 5 344 345 535 540 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1811 5 346 345 535 536 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1812 5 346 345 535 540 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1813 9 340 347 348 349 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1814 10 340 347 348 353 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1815 9 347 348 349 339 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1816 10 353 348 349 339 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1817 5 347 348 353 354 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1818 5 347 348 353 358 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1819 5 349 348 353 354 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1820 5 349 348 353 358 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1821 9 340 350 351 352 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1822 10 340 350 351 3 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1823 9 350 351 352 339 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1824 10 3 351 352 339 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1825 1 358 353 354 355 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1826 2 358 353 354 359 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1827 3 348 353 354 355 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1828 4 348 353 354 359 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1829 1 354 353 358 357 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1830 2 354 353 358 361 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1831 3 348 353 358 357 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1832 4 348 353 358 361 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1833 1 353 354 355 356 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1834 3 353 354 355 130 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1835 2 359 354 355 356 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1836 4 359 354 355 130 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1837 1 354 355 356 357 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1838 2 354 355 356 360 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1839 3 130 355 356 357 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1840 4 130 355 356 360 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1841 1 355 356 357 358 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1842 3 355 356 357 88 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1843 2 360 356 357 358 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1844 4 360 356 357 88 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1845 1 356 357 358 353 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1846 2 356 357 358 361 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1847 3 88 357 358 353 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1848 4 88 357 358 361 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1849 1 367 362 363 364 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1850 2 367 362 363 368 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1851 3 320 362 363 364 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1852 4 320 362 363 368 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1853 1 363 362 367 366 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1854 2 363 362 367 370 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1855 3 320 362 367 366 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1856 4 320 362 367 370 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1857 1 362 363 364 365 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1858 3 362 363 364 65 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1859 2 368 363 364 365 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1860 4 368 363 364 65 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1861 1 363 364 365 366 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1862 2 363 364 365 369 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1863 3 65 364 365 366 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1864 4 65 364 365 369 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1865 1 364 365 366 367 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1866 3 364 365 366 155 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1867 2 369 365 366 367 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1868 4 369 365 366 155 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1869 1 365 366 367 362 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1870 2 365 366 367 370 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1871 3 155 366 367 362 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1872 4 155 366 367 370 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1873 1 376 371 372 373 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1874 2 376 371 372 377 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1875 3 309 371 372 373 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1876 4 309 371 372 377 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1877 1 372 371 376 375 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1878 2 372 371 376 379 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1879 3 309 371 376 375 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1880 4 309 371 376 379 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1881 1 371 372 373 374 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1882 3 371 372 373 45 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1883 2 377 372 373 374 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1884 4 377 372 373 45 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1885 1 372 373 374 375 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1886 2 372 373 374 378 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1887 3 45 373 374 375 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1888 4 45 373 374 378 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1889 1 373 374 375 376 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1890 3 373 374 375 102 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1891 2 378 374 375 376 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1892 4 378 374 375 102 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1893 1 374 375 376 371 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1894 2 374 375 376 379 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1895 3 102 375 376 371 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1896 4 102 375 376 379 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1897 1 385 380 381 382 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1898 2 385 380 381 386 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1899 3 13 380 381 382 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1900 4 13 380 381 386 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1901 1 381 380 385 384 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1902 2 381 380 385 388 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1903 3 13 380 385 384 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1904 4 13 380 385 388 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1905 1 380 381 382 383 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1906 3 380 381 382 189 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1907 2 386 381 382 383 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1908 4 386 381 382 189 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1909 1 381 382 383 384 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1910 2 381 382 383 387 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1911 3 189 382 383 384 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1912 4 189 382 383 387 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1913 1 382 383 384 385 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1914 3 382 383 384 331 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1915 2 387 383 384 385 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1916 4 387 383 384 331 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1917 1 383 384 385 380 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1918 2 383 384 385 388 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1919 3 331 384 385 380 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1920 4 331 384 385 388 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1921 6 393 389 390 391 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1922 6 393 389 390 394 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1923 6 393 389 390 397 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1924 6 393 389 390 400 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1925 6 396 389 390 391 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1926 6 396 389 390 394 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1927 6 396 389 390 397 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1928 6 396 389 390 400 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1929 6 399 389 390 391 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1930 6 399 389 390 394 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1931 6 399 389 390 397 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1932 6 399 389 390 400 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1933 6 402 389 390 391 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1934 6 402 389 390 394 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1935 6 402 389 390 397 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1936 6 402 389 390 400 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1937 7 390 389 393 392 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1938 8 396 389 393 392 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1939 8 399 389 393 392 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1940 8 402 389 393 392 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1941 7 390 389 396 395 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1942 8 393 389 396 395 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1943 8 399 389 396 395 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1944 8 402 389 396 395 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1945 7 390 389 399 398 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1946 8 393 389 399 398 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1947 8 396 389 399 398 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1948 8 402 389 399 398 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1949 7 390 389 402 401 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1950 8 393 389 402 401 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1951 8 396 389 402 401 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1952 8 399 389 402 401 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1953 7 389 390 391 392 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1954 8 394 390 391 392 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1955 8 397 390 391 392 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1956 8 400 390 391 392 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1957 7 389 390 394 395 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1958 8 391 390 394 395 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1959 8 397 390 394 395 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1960 8 400 390 394 395 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1961 7 389 390 397 398 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1962 8 391 390 397 398 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1963 8 394 390 397 398 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1964 8 400 390 397 398 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1965 7 389 390 400 401 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1966 8 391 390 400 401 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1967 8 394 390 400 401 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1968 8 397 390 400 401 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1969 9 390 391 392 393 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1970 10 390 391 392 253 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1971 9 391 392 393 389 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1972 10 253 392 393 389 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1973 9 390 394 395 396 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1974 10 390 394 395 51 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1975 9 394 395 396 389 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1976 10 51 395 396 389 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1977 9 390 397 398 399 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1978 10 390 397 398 562 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1979 9 397 398 399 389 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1980 10 562 398 399 389 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1981 5 397 398 562 563 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1982 5 397 398 562 567 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1983 5 399 398 562 563 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1984 5 399 398 562 567 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1985 9 390 400 401 402 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1986 10 390 400 401 602 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1987 9 400 401 402 389 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1988 10 602 401 402 389 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1989 5 400 401 602 601 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1990 5 400 401 602 603 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1991 5 402 401 602 601 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1992 5 402 401 602 603 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1993 6 407 403 404 405 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1994 6 407 403 404 408 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1995 6 407 403 404 411 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1996 6 407 403 404 414 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1997 6 410 403 404 405 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1998 6 410 403 404 408 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1999 6 410 403 404 411 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2000 6 410 403 404 414 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2001 6 413 403 404 405 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2002 6 413 403 404 408 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2003 6 413 403 404 411 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2004 6 413 403 404 414 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2005 6 416 403 404 405 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2006 6 416 403 404 408 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2007 6 416 403 404 411 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2008 6 416 403 404 414 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2009 7 404 403 407 406 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2010 8 410 403 407 406 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2011 8 413 403 407 406 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2012 8 416 403 407 406 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2013 7 404 403 410 409 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2014 8 407 403 410 409 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2015 8 413 403 410 409 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2016 8 416 403 410 409 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2017 7 404 403 413 412 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2018 8 407 403 413 412 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2019 8 410 403 413 412 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2020 8 416 403 413 412 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2021 7 404 403 416 415 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2022 8 407 403 416 415 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2023 8 410 403 416 415 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2024 8 413 403 416 415 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2025 7 403 404 405 406 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2026 8 408 404 405 406 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2027 8 411 404 405 406 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2028 8 414 404 405 406 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2029 7 403 404 408 409 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2030 8 405 404 408 409 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2031 8 411 404 408 409 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2032 8 414 404 408 409 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2033 7 403 404 411 412 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2034 8 405 404 411 412 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2035 8 408 404 411 412 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2036 8 414 404 411 412 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2037 7 403 404 414 415 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2038 8 405 404 414 415 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2039 8 408 404 414 415 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2040 8 411 404 414 415 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2041 9 404 405 406 407 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2042 10 404 405 406 620 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2043 9 405 406 407 403 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2044 10 620 406 407 403 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2045 5 405 406 620 619 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2046 5 405 406 620 621 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2047 5 407 406 620 619 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2048 5 407 406 620 621 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2049 9 404 408 409 410 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2050 10 404 408 409 580 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2051 9 408 409 410 403 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2052 10 580 409 410 403 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2053 5 408 409 580 581 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2054 5 408 409 580 585 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2055 5 410 409 580 581 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2056 5 410 409 580 585 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2057 9 404 411 412 413 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2058 10 404 411 412 5 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2059 9 411 412 413 403 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2060 10 5 412 413 403 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2061 9 404 414 415 416 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2062 10 404 414 415 209 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2063 9 414 415 416 403 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2064 10 209 415 416 403 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2065 6 421 417 418 419 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2066 6 421 417 418 422 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2067 6 421 417 418 425 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2068 6 421 417 418 428 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2069 6 424 417 418 419 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2070 6 424 417 418 422 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2071 6 424 417 418 425 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2072 6 424 417 418 428 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2073 6 427 417 418 419 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2074 6 427 417 418 422 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2075 6 427 417 418 425 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2076 6 427 417 418 428 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2077 6 430 417 418 419 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2078 6 430 417 418 422 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2079 6 430 417 418 425 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2080 6 430 417 418 428 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2081 7 418 417 421 420 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2082 8 424 417 421 420 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2083 8 427 417 421 420 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2084 8 430 417 421 420 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2085 7 418 417 424 423 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2086 8 421 417 424 423 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2087 8 427 417 424 423 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2088 8 430 417 424 423 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2089 7 418 417 427 426 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2090 8 421 417 427 426 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2091 8 424 417 427 426 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2092 8 430 417 427 426 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2093 7 418 417 430 429 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2094 8 421 417 430 429 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2095 8 424 417 430 429 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2096 8 427 417 430 429 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2097 7 417 418 419 420 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2098 8 422 418 419 420 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2099 8 425 418 419 420 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2100 8 428 418 419 420 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2101 7 417 418 422 423 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2102 8 419 418 422 423 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2103 8 425 418 422 423 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2104 8 428 418 422 423 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2105 7 417 418 425 426 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2106 8 419 418 425 426 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2107 8 422 418 425 426 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2108 8 428 418 425 426 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2109 7 417 418 428 429 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2110 8 419 418 428 429 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2111 8 422 418 428 429 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2112 8 425 418 428 429 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2113 9 418 419 420 421 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2114 10 418 419 420 573 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2115 9 419 420 421 417 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2116 10 573 420 421 417 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2117 5 419 420 573 572 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2118 5 419 420 573 574 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2119 5 421 420 573 572 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2120 5 421 420 573 574 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2121 9 418 422 423 424 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2122 10 418 422 423 607 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2123 9 422 423 424 417 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2124 10 607 423 424 417 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2125 5 422 423 607 608 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2126 5 422 423 607 612 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2127 5 424 423 607 608 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2128 5 424 423 607 612 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2129 9 418 425 426 427 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2130 10 418 425 426 232 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2131 9 425 426 427 417 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2132 10 232 426 427 417 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2133 9 418 428 429 430 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2134 10 418 428 429 28 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2135 9 428 429 430 417 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2136 10 28 429 430 417 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2137 6 435 431 432 433 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2138 6 435 431 432 436 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2139 6 435 431 432 439 # 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('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2244 4 460 455 456 138 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2245 1 455 456 457 458 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2246 2 455 456 457 461 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2247 3 138 456 457 458 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2248 4 138 456 457 461 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2249 1 456 457 458 459 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2250 3 456 457 458 263 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2251 2 461 457 458 459 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2252 4 461 457 458 263 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2253 1 457 458 459 454 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2254 2 457 458 459 462 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2255 3 263 458 459 454 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2256 4 263 458 459 462 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2257 1 468 463 464 465 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2258 2 468 463 464 469 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2259 3 105 463 464 465 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2260 4 105 463 464 469 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2261 1 464 463 468 467 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2262 2 464 463 468 471 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2263 3 105 463 468 467 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2264 4 105 463 468 471 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2265 1 463 464 465 466 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2266 3 463 464 465 119 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2267 2 469 464 465 466 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2268 4 469 464 465 119 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2269 1 464 465 466 467 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2270 2 464 465 466 470 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2271 3 119 465 466 467 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2272 4 119 465 466 470 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2273 1 465 466 467 468 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2274 3 465 466 467 246 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2275 2 470 466 467 468 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2276 4 470 466 467 246 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2277 1 466 467 468 463 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2278 2 466 467 468 471 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2279 3 246 467 468 463 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2280 4 246 467 468 471 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2281 1 477 472 473 474 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2282 2 477 472 473 478 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2283 3 223 472 473 474 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2284 4 223 472 473 478 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2285 1 473 472 477 476 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2286 2 473 472 477 480 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2287 3 223 472 477 476 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2288 4 223 472 477 480 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2289 1 472 473 474 475 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2290 3 472 473 474 186 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2291 2 478 473 474 475 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2292 4 478 473 474 186 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2293 1 473 474 475 476 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2294 2 473 474 475 479 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2295 3 186 474 475 476 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2296 4 186 474 475 479 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2297 1 474 475 476 477 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2298 3 474 475 476 175 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2299 2 479 475 476 477 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2300 4 479 475 476 175 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2301 1 475 476 477 472 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2302 2 475 476 477 480 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2303 3 175 476 477 472 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2304 4 175 476 477 480 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2305 1 486 481 482 483 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2306 2 486 481 482 487 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2307 3 243 481 482 483 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2308 4 243 481 482 487 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2309 1 482 481 486 485 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2310 2 482 481 486 489 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2311 3 243 481 486 485 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2312 4 243 481 486 489 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2313 1 481 482 483 484 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2314 3 481 482 483 147 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2315 2 487 482 483 484 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2316 4 487 482 483 147 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2317 1 482 483 484 485 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2318 2 482 483 484 488 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2319 3 147 483 484 485 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2320 4 147 483 484 488 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2321 1 483 484 485 486 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2322 3 483 484 485 183 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2323 2 488 484 485 486 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2324 4 488 484 485 183 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2325 1 484 485 486 481 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2326 2 484 485 486 489 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2327 3 183 485 486 481 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2328 4 183 485 486 489 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2329 1 495 490 491 492 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2330 2 495 490 491 496 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2331 3 161 490 491 492 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2332 4 161 490 491 496 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2333 1 491 490 495 494 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2334 2 491 490 495 498 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2335 3 161 490 495 494 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2336 4 161 490 495 498 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2337 1 490 491 492 493 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2338 3 490 491 492 289 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2339 2 496 491 492 493 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2340 4 496 491 492 289 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2341 1 491 492 493 494 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2342 2 491 492 493 497 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2343 3 289 492 493 494 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2344 4 289 492 493 497 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2345 1 492 493 494 495 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2346 3 492 493 494 166 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2347 2 497 493 494 495 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2348 4 497 493 494 166 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2349 1 493 494 495 490 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2350 2 493 494 495 498 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2351 3 166 494 495 490 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2352 4 166 494 495 498 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2353 1 504 499 500 501 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2354 2 504 499 500 505 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2355 3 96 499 500 501 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2356 4 96 499 500 505 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2357 1 500 499 504 503 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2358 2 500 499 504 507 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2359 3 96 499 504 503 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2360 4 96 499 504 507 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2361 1 499 500 501 502 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2362 3 499 500 501 220 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2363 2 505 500 501 502 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2364 4 505 500 501 220 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2365 1 500 501 502 503 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2366 2 500 501 502 506 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2367 3 220 501 502 503 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2368 4 220 501 502 506 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2369 1 501 502 503 504 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2370 3 501 502 503 203 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2371 2 506 502 503 504 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2372 4 506 502 503 203 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2373 1 502 503 504 499 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2374 2 502 503 504 507 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2375 3 203 503 504 499 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2376 4 203 503 504 507 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2377 1 513 508 509 510 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2378 2 513 508 509 514 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2379 3 110 508 509 510 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2380 4 110 508 509 514 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2381 1 509 508 513 512 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2382 2 509 508 513 516 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2383 3 110 508 513 512 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2384 4 110 508 513 516 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2385 1 508 509 510 511 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2386 3 508 509 510 124 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2387 2 514 509 510 511 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2388 4 514 509 510 124 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2389 1 509 510 511 512 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2390 2 509 510 511 515 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2391 3 124 510 511 512 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2392 4 124 510 511 515 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2393 1 510 511 512 513 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2394 3 510 511 512 272 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2395 2 515 511 512 513 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2396 4 515 511 512 272 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2397 1 511 512 513 508 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2398 2 511 512 513 516 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2399 3 272 512 513 508 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2400 4 272 512 513 516 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2401 1 522 517 518 519 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2402 2 522 517 518 523 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2403 3 180 517 518 519 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2404 4 180 517 518 523 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2405 1 518 517 522 521 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2406 2 518 517 522 525 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2407 3 180 517 522 521 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2408 4 180 517 522 525 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2409 1 517 518 519 520 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2410 3 517 518 519 317 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2411 2 523 518 519 520 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2412 4 523 518 519 317 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2413 1 518 519 520 521 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2414 2 518 519 520 524 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2415 3 317 519 520 521 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2416 4 317 519 520 524 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2417 1 519 520 521 522 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2418 3 519 520 521 36 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2419 2 524 520 521 522 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2420 4 524 520 521 36 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2421 1 520 521 522 517 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2422 2 520 521 522 525 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2423 3 36 521 522 517 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2424 4 36 521 522 525 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2425 1 531 526 527 528 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2426 2 531 526 527 532 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2427 3 334 526 527 528 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2428 4 334 526 527 532 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2429 1 527 526 531 530 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2430 2 527 526 531 534 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2431 3 334 526 531 530 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2432 4 334 526 531 534 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2433 1 526 527 528 529 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2434 3 526 527 528 85 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2435 2 532 527 528 529 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2436 4 532 527 528 85 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2437 1 527 528 529 530 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2438 2 527 528 529 533 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2439 3 85 528 529 530 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2440 4 85 528 529 533 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2441 1 528 529 530 531 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2442 3 528 529 530 158 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2443 2 533 529 530 531 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2444 4 533 529 530 158 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2445 1 529 530 531 526 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2446 2 529 530 531 534 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2447 3 158 530 531 526 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2448 4 158 530 531 534 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2449 1 540 535 536 537 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2450 2 540 535 536 541 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2451 3 345 535 536 537 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2452 4 345 535 536 541 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2453 1 536 535 540 539 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2454 2 536 535 540 543 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2455 3 345 535 540 539 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2456 4 345 535 540 543 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2457 1 535 536 537 538 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2458 3 535 536 537 22 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2459 2 541 536 537 538 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2460 4 541 536 537 22 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2461 1 536 537 538 539 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2462 2 536 537 538 542 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2463 3 22 537 538 539 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2464 4 22 537 538 542 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2465 1 537 538 539 540 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2466 3 537 538 539 99 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2467 2 542 538 539 540 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2468 4 542 538 539 99 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2469 1 538 539 540 535 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2470 2 538 539 540 543 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2471 3 99 539 540 535 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2472 4 99 539 540 543 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2473 1 549 544 545 546 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2474 2 549 544 545 550 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2475 3 127 544 545 546 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2476 4 127 544 545 550 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2477 1 545 544 549 548 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2478 2 545 544 549 552 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2479 3 127 544 549 548 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2480 4 127 544 549 552 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2481 1 544 545 546 547 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2482 3 544 545 546 300 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2483 2 550 545 546 547 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2484 4 550 545 546 300 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2485 1 545 546 547 548 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2486 2 545 546 547 551 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2487 3 300 546 547 548 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2488 4 300 546 547 551 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2489 1 546 547 548 549 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2490 3 546 547 548 62 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2491 2 551 547 548 549 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2492 4 551 547 548 62 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2493 1 547 548 549 544 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2494 2 547 548 549 552 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2495 3 62 548 549 544 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2496 4 62 548 549 552 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2497 1 558 553 554 555 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2498 2 558 553 554 559 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2499 3 440 553 554 555 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2500 4 440 553 554 559 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2501 1 554 553 558 557 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2502 2 554 553 558 561 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2503 3 440 553 558 557 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2504 4 440 553 558 561 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2505 1 553 554 555 556 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2506 3 553 554 555 295 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2507 2 559 554 555 556 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2508 4 559 554 555 295 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2509 1 554 555 556 557 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2510 2 554 555 556 560 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2511 3 295 555 556 557 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2512 4 295 555 556 560 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2513 1 555 556 557 558 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2514 3 555 556 557 314 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2515 2 560 556 557 558 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2516 4 560 556 557 314 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2517 1 556 557 558 553 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2518 2 556 557 558 561 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2519 3 314 557 558 553 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2520 4 314 557 558 561 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2521 1 567 562 563 564 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2522 2 567 562 563 568 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2523 3 398 562 563 564 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2524 4 398 562 563 568 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2525 1 563 562 567 566 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2526 2 563 562 567 570 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2527 3 398 562 567 566 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2528 4 398 562 567 570 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2529 1 562 563 564 565 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2530 3 562 563 564 342 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2531 2 568 563 564 565 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2532 4 568 563 564 342 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2533 1 563 564 565 566 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2534 2 563 564 565 569 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2535 3 342 564 565 566 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2536 4 342 564 565 569 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2537 1 564 565 566 567 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2538 3 564 565 566 266 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2539 2 569 565 566 567 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2540 4 569 565 566 266 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2541 1 565 566 567 562 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2542 2 565 566 567 570 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2543 3 266 566 567 562 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2544 4 266 566 567 570 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2545 1 576 571 572 573 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2546 2 576 571 572 577 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2547 3 337 571 572 573 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2548 4 337 571 572 577 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2549 1 572 571 576 575 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2550 2 572 571 576 579 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2551 3 337 571 576 575 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2552 4 337 571 576 579 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2553 1 571 572 573 574 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2554 3 571 572 573 420 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2555 2 577 572 573 574 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2556 4 577 572 573 420 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2557 1 572 573 574 575 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2558 2 572 573 574 578 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2559 3 420 573 574 575 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2560 4 420 573 574 578 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2561 1 573 574 575 576 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2562 3 573 574 575 249 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2563 2 578 574 575 576 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2564 4 578 574 575 249 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2565 1 574 575 576 571 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2566 2 574 575 576 579 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2567 3 249 575 576 571 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2568 4 249 575 576 579 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2569 1 585 580 581 582 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2570 2 585 580 581 586 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2571 3 409 580 581 582 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2572 4 409 580 581 586 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2573 1 581 580 585 584 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2574 2 581 580 585 588 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2575 3 409 580 585 584 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2576 4 409 580 585 588 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2577 1 580 581 582 583 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2578 3 580 581 582 303 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2579 2 586 581 582 583 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2580 4 586 581 582 303 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2581 1 581 582 583 584 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2582 2 581 582 583 587 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2583 3 303 582 583 584 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2584 4 303 582 583 587 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2585 1 582 583 584 585 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2586 3 582 583 584 226 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2587 2 587 583 584 585 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2588 4 587 583 584 226 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2589 1 583 584 585 580 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2590 2 583 584 585 588 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2591 3 226 584 585 580 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2592 4 226 584 585 588 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2593 1 594 589 590 591 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2594 2 594 589 590 595 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2595 3 443 589 590 591 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2596 4 443 589 590 595 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2597 1 590 589 594 593 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2598 2 590 589 594 597 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2599 3 443 589 594 593 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2600 4 443 589 594 597 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2601 1 589 590 591 592 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2602 3 589 590 591 91 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2603 2 595 590 591 592 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2604 4 595 590 591 91 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2605 1 590 591 592 593 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2606 2 590 591 592 596 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2607 3 91 591 592 593 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2608 4 91 591 592 596 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2609 1 591 592 593 594 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2610 3 591 592 593 144 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2611 2 596 592 593 594 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2612 4 596 592 593 144 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2613 1 592 593 594 589 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2614 2 592 593 594 597 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2615 3 144 593 594 589 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2616 4 144 593 594 597 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2617 1 603 598 599 600 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2618 2 603 598 599 604 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2619 3 200 598 599 600 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2620 4 200 598 599 604 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2621 1 599 598 603 602 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2622 2 599 598 603 606 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2623 3 200 598 603 602 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2624 4 200 598 603 606 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2625 1 598 599 600 601 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2626 3 598 599 600 68 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2627 2 604 599 600 601 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2628 4 604 599 600 68 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2629 1 599 600 601 602 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2630 2 599 600 601 605 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2631 3 68 600 601 602 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2632 4 68 600 601 605 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2633 1 600 601 602 603 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2634 3 600 601 602 401 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2635 2 605 601 602 603 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2636 4 605 601 602 401 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2637 1 601 602 603 598 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2638 2 601 602 603 606 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2639 3 401 602 603 598 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2640 4 401 602 603 606 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2641 1 612 607 608 609 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2642 2 612 607 608 613 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2643 3 423 607 608 609 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2644 4 423 607 608 613 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2645 1 608 607 612 611 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2646 2 608 607 612 615 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2647 3 423 607 612 611 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2648 4 423 607 612 615 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2649 1 607 608 609 610 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2650 3 607 608 609 42 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2651 2 613 608 609 610 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2652 4 613 608 609 42 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2653 1 608 609 610 611 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2654 2 608 609 610 614 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2655 3 42 609 610 611 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2656 4 42 609 610 614 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2657 1 609 610 611 612 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2658 3 609 610 611 169 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2659 2 614 610 611 612 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2660 4 614 610 611 169 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2661 1 610 611 612 607 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2662 2 610 611 612 615 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2663 3 169 611 612 607 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2664 4 169 611 612 615 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2665 1 621 616 617 618 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2666 2 621 616 617 622 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2667 3 113 616 617 618 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2668 4 113 616 617 622 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2669 1 617 616 621 620 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2670 2 617 616 621 624 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2671 3 113 616 621 620 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2672 4 113 616 621 624 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2673 1 616 617 618 619 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2674 3 616 617 618 16 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2675 2 622 617 618 619 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2676 4 622 617 618 16 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2677 1 617 618 619 620 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2678 2 617 618 619 623 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2679 3 16 618 619 620 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2680 4 16 618 619 623 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2681 1 618 619 620 621 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2682 3 618 619 620 406 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2683 2 623 619 620 621 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2684 4 623 619 620 406 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2685 1 619 620 621 616 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2686 2 619 620 621 624 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2687 3 406 620 621 616 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2688 4 406 620 621 624 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + +Impropers + + 1 1 1 2 6 240 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 2 2 2 1 3 7 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 3 1 3 2 4 351 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 4 2 4 3 5 8 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 5 1 5 4 6 412 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 6 2 6 1 5 9 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 7 3 13 12 14 380 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 8 3 16 15 17 618 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 9 3 19 18 20 230 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 10 3 22 21 23 537 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 11 1 24 25 29 217 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 12 2 25 24 26 30 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 13 1 26 25 27 323 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 14 2 27 26 28 31 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 15 1 28 27 29 429 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 16 2 29 24 28 32 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 17 3 36 35 37 521 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 18 3 39 38 40 207 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 19 3 42 41 43 609 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 20 3 45 44 46 373 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 21 1 47 48 52 306 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 22 2 48 47 49 53 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 23 1 49 48 50 286 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 24 2 50 49 51 54 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 25 1 51 50 52 395 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 26 2 52 47 51 55 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 27 3 59 58 60 274 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 28 3 62 61 63 548 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 29 3 65 64 66 364 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 30 3 68 67 69 600 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 31 1 70 71 75 328 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 32 2 71 70 72 76 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 33 1 72 71 73 269 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 34 2 73 72 74 77 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 35 1 74 73 75 437 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 36 2 75 70 74 78 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 37 3 82 81 83 255 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 38 3 85 84 86 528 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 39 3 88 87 89 357 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 40 3 91 90 92 591 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 41 3 96 95 97 499 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 42 3 99 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['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 54 3 141 140 142 228 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 55 3 144 143 145 593 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 56 3 147 146 148 483 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 57 3 152 151 153 454 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 58 3 155 154 156 366 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 59 3 158 157 159 530 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 60 3 161 160 162 490 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 61 3 166 165 167 494 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 62 3 169 168 170 611 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 63 3 172 171 173 276 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 64 3 175 174 176 476 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 65 3 180 179 181 517 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 66 3 183 182 184 485 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 67 3 186 185 187 474 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 68 3 189 188 190 382 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 69 3 194 193 195 445 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 70 3 197 196 198 205 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 71 3 200 199 201 598 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 72 3 203 202 204 503 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 73 1 205 206 210 197 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 74 2 206 205 207 211 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 75 1 207 206 208 39 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 76 2 208 207 209 212 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 77 1 209 208 210 415 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 78 2 210 205 209 213 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 79 3 217 216 218 24 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 80 3 220 219 221 501 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 81 3 223 222 224 472 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 82 3 226 225 227 584 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 83 1 228 229 233 141 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 84 2 229 228 230 234 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 85 1 230 229 231 19 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 86 2 231 230 232 235 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 87 1 232 231 233 426 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 88 2 233 228 232 236 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 89 3 240 239 241 1 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 90 3 243 242 244 481 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 91 3 246 245 247 467 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 92 3 249 248 250 575 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 93 1 251 252 256 116 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 94 2 252 251 253 257 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 95 1 253 252 254 392 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 96 2 254 253 255 258 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 97 1 255 254 256 82 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 98 2 256 251 255 259 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 99 3 263 262 264 458 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 100 3 266 265 267 566 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 101 3 269 268 270 72 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 102 3 272 271 273 512 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 103 1 274 275 279 59 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 104 2 275 274 276 280 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 105 1 276 275 277 172 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 106 2 277 276 278 281 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 107 1 278 277 279 434 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 108 2 279 274 278 282 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 109 3 286 285 287 49 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 110 3 289 288 290 492 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 111 3 292 291 293 447 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 112 3 295 294 296 555 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 113 3 300 299 301 546 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 114 3 303 302 304 582 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 115 3 306 305 307 47 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 116 3 309 308 310 371 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 117 3 314 313 315 557 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 118 3 317 316 318 519 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 119 3 320 319 321 362 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 120 3 323 322 324 26 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 121 3 328 327 329 70 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 122 3 331 330 332 384 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 123 3 334 333 335 526 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 124 3 337 336 338 571 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 125 3 342 341 343 564 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 126 3 345 344 346 535 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 127 3 348 347 349 353 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 128 3 351 350 352 3 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 129 1 353 354 358 348 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 130 2 354 353 355 359 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 131 1 355 354 356 130 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 132 2 356 355 357 360 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 133 1 357 356 358 88 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 134 2 358 353 357 361 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 135 1 362 363 367 320 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 136 2 363 362 364 368 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 137 1 364 363 365 65 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 138 2 365 364 366 369 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 139 1 366 365 367 155 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 140 2 367 362 366 370 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 141 1 371 372 376 309 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 142 2 372 371 373 377 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 143 1 373 372 374 45 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 144 2 374 373 375 378 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 145 1 375 374 376 102 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 146 2 376 371 375 379 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 147 1 380 381 385 13 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 148 2 381 380 382 386 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 149 1 382 381 383 189 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 150 2 383 382 384 387 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 151 1 384 383 385 331 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 152 2 385 380 384 388 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 153 3 392 391 393 253 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 154 3 395 394 396 51 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 155 3 398 397 399 562 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 156 3 401 400 402 602 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 157 3 406 405 407 620 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 158 3 409 408 410 580 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 159 3 412 411 413 5 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 160 3 415 414 416 209 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 161 3 420 419 421 573 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 162 3 423 422 424 607 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 163 3 426 425 427 232 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 164 3 429 428 430 28 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 165 3 434 433 435 278 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 166 3 437 436 438 74 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 167 3 440 439 441 553 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 168 3 443 442 444 589 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 169 1 445 446 450 194 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 170 2 446 445 447 451 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 171 1 447 446 448 292 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 172 2 448 447 449 452 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 173 1 449 448 450 133 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 174 2 450 445 449 453 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 175 1 454 455 459 152 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 176 2 455 454 456 460 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 177 1 456 455 457 138 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 178 2 457 456 458 461 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 179 1 458 457 459 263 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 180 2 459 454 458 462 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 181 1 463 464 468 105 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 182 2 464 463 465 469 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 183 1 465 464 466 119 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 184 2 466 465 467 470 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 185 1 467 466 468 246 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 186 2 468 463 467 471 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 187 1 472 473 477 223 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 188 2 473 472 474 478 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 189 1 474 473 475 186 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 190 2 475 474 476 479 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 191 1 476 475 477 175 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 192 2 477 472 476 480 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 193 1 481 482 486 243 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 194 2 482 481 483 487 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 195 1 483 482 484 147 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 196 2 484 483 485 488 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 197 1 485 484 486 183 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 198 2 486 481 485 489 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 199 1 490 491 495 161 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 200 2 491 490 492 496 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 201 1 492 491 493 289 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 202 2 493 492 494 497 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 203 1 494 493 495 166 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 204 2 495 490 494 498 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 205 1 499 500 504 96 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 206 2 500 499 501 505 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 207 1 501 500 502 220 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 208 2 502 501 503 506 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 209 1 503 502 504 203 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 210 2 504 499 503 507 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 211 1 508 509 513 110 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 212 2 509 508 510 514 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 213 1 510 509 511 124 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 214 2 511 510 512 515 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 215 1 512 511 513 272 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 216 2 513 508 512 516 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 217 1 517 518 522 180 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 218 2 518 517 519 523 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 219 1 519 518 520 317 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 220 2 520 519 521 524 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 221 1 521 520 522 36 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 222 2 522 517 521 525 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 223 1 526 527 531 334 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 224 2 527 526 528 532 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 225 1 528 527 529 85 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 226 2 529 528 530 533 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 227 1 530 529 531 158 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 228 2 531 526 530 534 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 229 1 535 536 540 345 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 230 2 536 535 537 541 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 231 1 537 536 538 22 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 232 2 538 537 539 542 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 233 1 539 538 540 99 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 234 2 540 535 539 543 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 235 1 544 545 549 127 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 236 2 545 544 546 550 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 237 1 546 545 547 300 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 238 2 547 546 548 551 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 239 1 548 547 549 62 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 240 2 549 544 548 552 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 241 1 553 554 558 440 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 242 2 554 553 555 559 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 243 1 555 554 556 295 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 244 2 556 555 557 560 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 245 1 557 556 558 314 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 246 2 558 553 557 561 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 247 1 562 563 567 398 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 248 2 563 562 564 568 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 249 1 564 563 565 342 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 250 2 565 564 566 569 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 251 1 566 565 567 266 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 252 2 567 562 566 570 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 253 1 571 572 576 337 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 254 2 572 571 573 577 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 255 1 573 572 574 420 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 256 2 574 573 575 578 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 257 1 575 574 576 249 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 258 2 576 571 575 579 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 259 1 580 581 585 409 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 260 2 581 580 582 586 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 261 1 582 581 583 303 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 262 2 583 582 584 587 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 263 1 584 583 585 226 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 264 2 585 580 584 588 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 265 1 589 590 594 443 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 266 2 590 589 591 595 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 267 1 591 590 592 91 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 268 2 592 591 593 596 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 269 1 593 592 594 144 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 270 2 594 589 593 597 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 271 1 598 599 603 200 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 272 2 599 598 600 604 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 273 1 600 599 601 68 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 274 2 601 600 602 605 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 275 1 602 601 603 401 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 276 2 603 598 602 606 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 277 1 607 608 612 423 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 278 2 608 607 609 613 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 279 1 609 608 610 42 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 280 2 610 609 611 614 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 281 1 611 610 612 169 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 282 2 612 607 611 615 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 283 1 616 617 621 113 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 284 2 617 616 618 622 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 285 1 618 617 619 16 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 286 2 619 618 620 623 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 287 1 620 619 621 406 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 288 2 621 616 620 624 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + diff --git a/examples/USER/mofff/in.hkust1 b/examples/USER/mofff/in.hkust1 new file mode 100644 index 0000000000..cd37cbeb89 --- /dev/null +++ b/examples/USER/mofff/in.hkust1 @@ -0,0 +1,93 @@ +clear +units real +boundary p p p +atom_style full +read_data hkust1.data + +neighbor 2.0 bin + + +# ------------------------ MOF-FF FORCE FIELD ------------------------------ + +pair_style buck6d/coul/gauss/dsf 0.9000 12.0000 + +pair_coeff 1 1 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW +pair_coeff 1 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 1 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 1 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 1 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 1 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 2 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 2 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 2 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 2 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 2 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 3 3 3680 4 32.805 0.10690769 0.9771554 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 3 4 14157.243 3.1914894 489.18197 2.5231391 0.45538909 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 3 5 6320.6076 3.6144578 103.50278 0.44181916 0.75109952 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 3 6 6157.8178 3.4883721 124.7792 0.72632262 0.73006542 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 4 4 54464 2.6548673 5679.4311 33.208515 0.34105936 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 4 5 24315.863 2.9411765 1371.5617 7.9168726 0.42457748 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 4 6 23689.598 2.8571429 1590.0769 11.87959 0.42066711 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 5 5 10856 3.2967033 308.7755 1.6022517 0.63272774 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 5 6 10576.399 3.1914894 365.45138 2.5231391 0.61999948 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 6 6 10304 3.0927835 429.89352 3.9170177 0.60800971 # buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW + +bond_style hybrid class2 morse + +bond_coeff 5 morse 50.000000 1.451345 1.914000 # morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +bond_coeff 4 class2 2.536000 75.465060 -192.435903 286.248406 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW +bond_coeff 3 class2 1.094000 390.634200 -996.117210 1481.724350 # mm3->(c3_c2h1@ph,h1_c1@ph)|benzene +bond_coeff 6 class2 1.278000 585.591600 -1493.258580 2221.222138 # mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW +bond_coeff 1 class2 1.394000 509.335200 -1298.804760 1931.972080 # mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene +bond_coeff 2 class2 1.485000 360.635220 -919.619811 1367.934469 # mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW + +angle_style hybrid class2/p6 cosine/buck6d + +angle_coeff 2 class2/p6 117.711000 57.408120 -46.049402 10.553745 -7.558563 13.610890 # mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +angle_coeff 2 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 2 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 6 class2/p6 126.814000 13.740540 -11.021849 2.526022 -1.809130 3.257744 # mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +angle_coeff 6 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 6 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 7 class2/p6 123.490000 111.075360 -89.098091 20.419778 -14.624589 26.334856 # mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 7 class2/p6 bb 14.244120 1.278000 1.278000 +angle_coeff 7 class2/p6 ba 3.309240 3.309240 1.278000 1.278000 +angle_coeff 1 class2/p6 127.050000 53.307540 -42.760159 9.799907 -7.018666 12.638684 # mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +angle_coeff 1 class2/p6 bb 71.796120 1.394000 1.394000 +angle_coeff 1 class2/p6 ba 6.762360 6.762360 1.394000 1.394000 +angle_coeff 4 class2/p6 84.336000 29.351520 -23.544055 5.395900 -3.864529 6.958951 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +angle_coeff 4 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 4 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 3 class2/p6 120.350000 36.185820 -29.026127 6.652298 -4.764358 8.579296 # mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +angle_coeff 3 class2/p6 bb 93.378120 1.394000 1.094000 +angle_coeff 3 class2/p6 ba -25.179000 53.523360 1.394000 1.094000 +angle_coeff 8 class2/p6 115.098000 79.493700 -63.765149 14.613896 -10.466432 18.847160 # mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 8 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 8 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 5 cosine/buck6d 1.978350 4 180.000000 # fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW + +dihedral_style opls + +dihedral_coeff 3 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 9 0.000000 4.528000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 8 0.000000 0.000000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW +dihedral_coeff 5 0.000000 1.741000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +dihedral_coeff 2 0.000000 6.316000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +dihedral_coeff 1 0.000000 4.379000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +dihedral_coeff 6 0.000000 0.000000 0.000000 0.609000 # cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +dihedral_coeff 4 0.000000 0.000000 0.000000 0.000000 # cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 10 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 7 0.000000 0.000000 0.000000 0.000000 # cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW + +improper_style inversion/harmonic + +improper_coeff 1 18.776340 0.000000 # harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW +improper_coeff 3 41.005800 0.000000 # harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW +improper_coeff 2 4.100580 0.000000 # harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene + +special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0 + +# ------------------------ MOF-FF FORCE FIELD END -------------------------- + +run 0 diff --git a/examples/USER/mofff/in.hkust1_long b/examples/USER/mofff/in.hkust1_long new file mode 100644 index 0000000000..5c1c7426ff --- /dev/null +++ b/examples/USER/mofff/in.hkust1_long @@ -0,0 +1,94 @@ +clear +units real +boundary p p p +atom_style full +read_data hkust1.data + +neighbor 2.0 bin + + +# ------------------------ MOF-FF FORCE FIELD ------------------------------ +kspace_style ewald 1.0e-6 + +pair_style buck6d/coul/gauss/long 0.9 0.9 12.0000 + +pair_coeff 1 1 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW +pair_coeff 1 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 1 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 1 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 1 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 1 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 2 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 2 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 2 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 2 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 2 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 3 3 3680 4 32.805 0.10690769 0.9771554 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 3 4 14157.243 3.1914894 489.18197 2.5231391 0.45538909 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 3 5 6320.6076 3.6144578 103.50278 0.44181916 0.75109952 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 3 6 6157.8178 3.4883721 124.7792 0.72632262 0.73006542 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 4 4 54464 2.6548673 5679.4311 33.208515 0.34105936 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 4 5 24315.863 2.9411765 1371.5617 7.9168726 0.42457748 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 4 6 23689.598 2.8571429 1590.0769 11.87959 0.42066711 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 5 5 10856 3.2967033 308.7755 1.6022517 0.63272774 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 5 6 10576.399 3.1914894 365.45138 2.5231391 0.61999948 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 6 6 10304 3.0927835 429.89352 3.9170177 0.60800971 # buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW + +bond_style hybrid class2 morse + +bond_coeff 5 morse 50.000000 1.451345 1.914000 # morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +bond_coeff 4 class2 2.536000 75.465060 -192.435903 286.248406 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW +bond_coeff 3 class2 1.094000 390.634200 -996.117210 1481.724350 # mm3->(c3_c2h1@ph,h1_c1@ph)|benzene +bond_coeff 6 class2 1.278000 585.591600 -1493.258580 2221.222138 # mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW +bond_coeff 1 class2 1.394000 509.335200 -1298.804760 1931.972080 # mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene +bond_coeff 2 class2 1.485000 360.635220 -919.619811 1367.934469 # mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW + +angle_style hybrid class2/p6 cosine/buck6d + +angle_coeff 2 class2/p6 117.711000 57.408120 -46.049402 10.553745 -7.558563 13.610890 # mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +angle_coeff 2 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 2 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 6 class2/p6 126.814000 13.740540 -11.021849 2.526022 -1.809130 3.257744 # mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +angle_coeff 6 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 6 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 7 class2/p6 123.490000 111.075360 -89.098091 20.419778 -14.624589 26.334856 # mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 7 class2/p6 bb 14.244120 1.278000 1.278000 +angle_coeff 7 class2/p6 ba 3.309240 3.309240 1.278000 1.278000 +angle_coeff 1 class2/p6 127.050000 53.307540 -42.760159 9.799907 -7.018666 12.638684 # mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +angle_coeff 1 class2/p6 bb 71.796120 1.394000 1.394000 +angle_coeff 1 class2/p6 ba 6.762360 6.762360 1.394000 1.394000 +angle_coeff 4 class2/p6 84.336000 29.351520 -23.544055 5.395900 -3.864529 6.958951 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +angle_coeff 4 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 4 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 3 class2/p6 120.350000 36.185820 -29.026127 6.652298 -4.764358 8.579296 # mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +angle_coeff 3 class2/p6 bb 93.378120 1.394000 1.094000 +angle_coeff 3 class2/p6 ba -25.179000 53.523360 1.394000 1.094000 +angle_coeff 8 class2/p6 115.098000 79.493700 -63.765149 14.613896 -10.466432 18.847160 # mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 8 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 8 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 5 cosine/buck6d 1.978350 4 180.000000 #1.0 # fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW + +dihedral_style opls + +dihedral_coeff 3 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 9 0.000000 4.528000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 8 0.000000 0.000000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW +dihedral_coeff 5 0.000000 1.741000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +dihedral_coeff 2 0.000000 6.316000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +dihedral_coeff 1 0.000000 4.379000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +dihedral_coeff 6 0.000000 0.000000 0.000000 0.609000 # cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +dihedral_coeff 4 0.000000 0.000000 0.000000 0.000000 # cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 10 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 7 0.000000 0.000000 0.000000 0.000000 # cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW + +improper_style inversion/harmonic + +improper_coeff 1 18.776340 0.000000 # harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW +improper_coeff 3 41.005800 0.000000 # harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW +improper_coeff 2 4.100580 0.000000 # harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene + +special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0 + +# ------------------------ MOF-FF FORCE FIELD END -------------------------- + +run 0 diff --git a/examples/USER/mofff/log.17Jan18.hkust1.g++.1 b/examples/USER/mofff/log.17Jan18.hkust1.g++.1 new file mode 100644 index 0000000000..13074b5054 --- /dev/null +++ b/examples/USER/mofff/log.17Jan18.hkust1.g++.1 @@ -0,0 +1,166 @@ +LAMMPS (17 Jan 2018) +clear +units real +boundary p p p +atom_style full +read_data hkust1.data + triclinic box = (0 0 0) to (26.4408 26.4408 26.4408) with tilt (0 0 0) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 624 atoms + scanning bonds ... + 5 = max bonds/atom + scanning angles ... + 10 = max angles/atom + scanning dihedrals ... + 32 = max dihedrals/atom + scanning impropers ... + 2 = max impropers/atom + reading bonds ... + 792 bonds + reading angles ... + 1536 angles + reading dihedrals ... + 2688 dihedrals + reading impropers ... + 288 impropers + 5 = max # of 1-2 neighbors + 8 = max # of 1-3 neighbors + 20 = max # of 1-4 neighbors + 17 = max # of special neighbors + +neighbor 2.0 bin + + +# ------------------------ MOF-FF FORCE FIELD ------------------------------ + +pair_style buck6d/coul/gauss/dsf 0.9000 12.0000 + +pair_coeff 1 1 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW +pair_coeff 1 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 1 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 1 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 1 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 1 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 2 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 2 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 2 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 2 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 2 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 3 3 3680 4 32.805 0.10690769 0.9771554 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 3 4 14157.243 3.1914894 489.18197 2.5231391 0.45538909 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 3 5 6320.6076 3.6144578 103.50278 0.44181916 0.75109952 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 3 6 6157.8178 3.4883721 124.7792 0.72632262 0.73006542 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 4 4 54464 2.6548673 5679.4311 33.208515 0.34105936 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 4 5 24315.863 2.9411765 1371.5617 7.9168726 0.42457748 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 4 6 23689.598 2.8571429 1590.0769 11.87959 0.42066711 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 5 5 10856 3.2967033 308.7755 1.6022517 0.63272774 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 5 6 10576.399 3.1914894 365.45138 2.5231391 0.61999948 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 6 6 10304 3.0927835 429.89352 3.9170177 0.60800971 # buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW + +bond_style hybrid class2 morse + +bond_coeff 5 morse 50.000000 1.451345 1.914000 # morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +bond_coeff 4 class2 2.536000 75.465060 -192.435903 286.248406 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW +bond_coeff 3 class2 1.094000 390.634200 -996.117210 1481.724350 # mm3->(c3_c2h1@ph,h1_c1@ph)|benzene +bond_coeff 6 class2 1.278000 585.591600 -1493.258580 2221.222138 # mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW +bond_coeff 1 class2 1.394000 509.335200 -1298.804760 1931.972080 # mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene +bond_coeff 2 class2 1.485000 360.635220 -919.619811 1367.934469 # mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW + +angle_style hybrid class2/p6 cosine/buck6d + +angle_coeff 2 class2/p6 117.711000 57.408120 -46.049402 10.553745 -7.558563 13.610890 # mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +angle_coeff 2 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 2 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 6 class2/p6 126.814000 13.740540 -11.021849 2.526022 -1.809130 3.257744 # mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +angle_coeff 6 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 6 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 7 class2/p6 123.490000 111.075360 -89.098091 20.419778 -14.624589 26.334856 # mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 7 class2/p6 bb 14.244120 1.278000 1.278000 +angle_coeff 7 class2/p6 ba 3.309240 3.309240 1.278000 1.278000 +angle_coeff 1 class2/p6 127.050000 53.307540 -42.760159 9.799907 -7.018666 12.638684 # mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +angle_coeff 1 class2/p6 bb 71.796120 1.394000 1.394000 +angle_coeff 1 class2/p6 ba 6.762360 6.762360 1.394000 1.394000 +angle_coeff 4 class2/p6 84.336000 29.351520 -23.544055 5.395900 -3.864529 6.958951 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +angle_coeff 4 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 4 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 3 class2/p6 120.350000 36.185820 -29.026127 6.652298 -4.764358 8.579296 # mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +angle_coeff 3 class2/p6 bb 93.378120 1.394000 1.094000 +angle_coeff 3 class2/p6 ba -25.179000 53.523360 1.394000 1.094000 +angle_coeff 8 class2/p6 115.098000 79.493700 -63.765149 14.613896 -10.466432 18.847160 # mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 8 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 8 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 5 cosine/buck6d 1.978350 4 180.000000 # fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW + +dihedral_style opls + +dihedral_coeff 3 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 9 0.000000 4.528000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 8 0.000000 0.000000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW +dihedral_coeff 5 0.000000 1.741000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +dihedral_coeff 2 0.000000 6.316000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +dihedral_coeff 1 0.000000 4.379000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +dihedral_coeff 6 0.000000 0.000000 0.000000 0.609000 # cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +dihedral_coeff 4 0.000000 0.000000 0.000000 0.000000 # cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 10 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 7 0.000000 0.000000 0.000000 0.000000 # cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW + +improper_style inversion/harmonic + +improper_coeff 1 18.776340 0.000000 # harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW +improper_coeff 3 41.005800 0.000000 # harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW +improper_coeff 2 4.100580 0.000000 # harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene + +special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0 + 5 = max # of 1-2 neighbors + 8 = max # of 1-3 neighbors + 17 = max # of special neighbors + +# ------------------------ MOF-FF FORCE FIELD END -------------------------- + +run 0 +WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair buck6d/coul/gauss/dsf, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/newton/tri + bin: standard +WARNING: Inconsistent image flags (../domain.cpp:786) +Per MPI rank memory allocation (min/avg/max) = 21.23 | 21.23 | 21.23 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -11833.81 343.7619 -11490.048 -5.8508834 +Loop time of 9.53674e-07 on 1 procs for 0 steps with 624 atoms + +0.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 9.537e-07 | | |100.00 + +Nlocal: 624 ave 624 max 624 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4464 ave 4464 max 4464 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 115368 ave 115368 max 115368 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 115368 +Ave neighs/atom = 184.885 +Ave special neighs/atom = 7.46154 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/USER/mofff/log.17Jan18.hkust1.g++.4 b/examples/USER/mofff/log.17Jan18.hkust1.g++.4 new file mode 100644 index 0000000000..bba6ff5c2e --- /dev/null +++ b/examples/USER/mofff/log.17Jan18.hkust1.g++.4 @@ -0,0 +1,166 @@ +LAMMPS (17 Jan 2018) +clear +units real +boundary p p p +atom_style full +read_data hkust1.data + triclinic box = (0 0 0) to (26.4408 26.4408 26.4408) with tilt (0 0 0) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 624 atoms + scanning bonds ... + 5 = max bonds/atom + scanning angles ... + 10 = max angles/atom + scanning dihedrals ... + 32 = max dihedrals/atom + scanning impropers ... + 2 = max impropers/atom + reading bonds ... + 792 bonds + reading angles ... + 1536 angles + reading dihedrals ... + 2688 dihedrals + reading impropers ... + 288 impropers + 5 = max # of 1-2 neighbors + 8 = max # of 1-3 neighbors + 20 = max # of 1-4 neighbors + 17 = max # of special neighbors + +neighbor 2.0 bin + + +# ------------------------ MOF-FF FORCE FIELD ------------------------------ + +pair_style buck6d/coul/gauss/dsf 0.9000 12.0000 + +pair_coeff 1 1 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW +pair_coeff 1 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 1 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 1 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 1 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 1 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 2 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 2 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 2 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 2 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 2 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 3 3 3680 4 32.805 0.10690769 0.9771554 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 3 4 14157.243 3.1914894 489.18197 2.5231391 0.45538909 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 3 5 6320.6076 3.6144578 103.50278 0.44181916 0.75109952 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 3 6 6157.8178 3.4883721 124.7792 0.72632262 0.73006542 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 4 4 54464 2.6548673 5679.4311 33.208515 0.34105936 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 4 5 24315.863 2.9411765 1371.5617 7.9168726 0.42457748 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 4 6 23689.598 2.8571429 1590.0769 11.87959 0.42066711 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 5 5 10856 3.2967033 308.7755 1.6022517 0.63272774 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 5 6 10576.399 3.1914894 365.45138 2.5231391 0.61999948 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 6 6 10304 3.0927835 429.89352 3.9170177 0.60800971 # buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW + +bond_style hybrid class2 morse + +bond_coeff 5 morse 50.000000 1.451345 1.914000 # morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +bond_coeff 4 class2 2.536000 75.465060 -192.435903 286.248406 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW +bond_coeff 3 class2 1.094000 390.634200 -996.117210 1481.724350 # mm3->(c3_c2h1@ph,h1_c1@ph)|benzene +bond_coeff 6 class2 1.278000 585.591600 -1493.258580 2221.222138 # mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW +bond_coeff 1 class2 1.394000 509.335200 -1298.804760 1931.972080 # mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene +bond_coeff 2 class2 1.485000 360.635220 -919.619811 1367.934469 # mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW + +angle_style hybrid class2/p6 cosine/buck6d + +angle_coeff 2 class2/p6 117.711000 57.408120 -46.049402 10.553745 -7.558563 13.610890 # mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +angle_coeff 2 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 2 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 6 class2/p6 126.814000 13.740540 -11.021849 2.526022 -1.809130 3.257744 # mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +angle_coeff 6 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 6 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 7 class2/p6 123.490000 111.075360 -89.098091 20.419778 -14.624589 26.334856 # mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 7 class2/p6 bb 14.244120 1.278000 1.278000 +angle_coeff 7 class2/p6 ba 3.309240 3.309240 1.278000 1.278000 +angle_coeff 1 class2/p6 127.050000 53.307540 -42.760159 9.799907 -7.018666 12.638684 # mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +angle_coeff 1 class2/p6 bb 71.796120 1.394000 1.394000 +angle_coeff 1 class2/p6 ba 6.762360 6.762360 1.394000 1.394000 +angle_coeff 4 class2/p6 84.336000 29.351520 -23.544055 5.395900 -3.864529 6.958951 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +angle_coeff 4 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 4 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 3 class2/p6 120.350000 36.185820 -29.026127 6.652298 -4.764358 8.579296 # mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +angle_coeff 3 class2/p6 bb 93.378120 1.394000 1.094000 +angle_coeff 3 class2/p6 ba -25.179000 53.523360 1.394000 1.094000 +angle_coeff 8 class2/p6 115.098000 79.493700 -63.765149 14.613896 -10.466432 18.847160 # mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 8 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 8 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 5 cosine/buck6d 1.978350 4 180.000000 # fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW + +dihedral_style opls + +dihedral_coeff 3 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 9 0.000000 4.528000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 8 0.000000 0.000000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW +dihedral_coeff 5 0.000000 1.741000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +dihedral_coeff 2 0.000000 6.316000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +dihedral_coeff 1 0.000000 4.379000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +dihedral_coeff 6 0.000000 0.000000 0.000000 0.609000 # cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +dihedral_coeff 4 0.000000 0.000000 0.000000 0.000000 # cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 10 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 7 0.000000 0.000000 0.000000 0.000000 # cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW + +improper_style inversion/harmonic + +improper_coeff 1 18.776340 0.000000 # harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW +improper_coeff 3 41.005800 0.000000 # harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW +improper_coeff 2 4.100580 0.000000 # harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene + +special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0 + 5 = max # of 1-2 neighbors + 8 = max # of 1-3 neighbors + 17 = max # of special neighbors + +# ------------------------ MOF-FF FORCE FIELD END -------------------------- + +run 0 +WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair buck6d/coul/gauss/dsf, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/newton/tri + bin: standard +WARNING: Inconsistent image flags (../domain.cpp:786) +Per MPI rank memory allocation (min/avg/max) = 20.68 | 20.68 | 20.68 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -11833.81 343.7619 -11490.048 -5.8508834 +Loop time of 2.20537e-06 on 4 procs for 0 steps with 624 atoms + +0.0% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 2.205e-06 | | |100.00 + +Nlocal: 156 ave 156 max 156 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 2718 ave 2718 max 2718 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 28842 ave 28870 max 28814 min +Histogram: 1 1 0 0 0 0 0 0 1 1 + +Total # of neighbors = 115368 +Ave neighs/atom = 184.885 +Ave special neighs/atom = 7.46154 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/USER/mofff/log.17Jan18.hkust1_long.g++.1 b/examples/USER/mofff/log.17Jan18.hkust1_long.g++.1 new file mode 100644 index 0000000000..8f5d33c067 --- /dev/null +++ b/examples/USER/mofff/log.17Jan18.hkust1_long.g++.1 @@ -0,0 +1,175 @@ +LAMMPS (17 Jan 2018) +clear +units real +boundary p p p +atom_style full +read_data hkust1.data + triclinic box = (0 0 0) to (26.4408 26.4408 26.4408) with tilt (0 0 0) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 624 atoms + scanning bonds ... + 5 = max bonds/atom + scanning angles ... + 10 = max angles/atom + scanning dihedrals ... + 32 = max dihedrals/atom + scanning impropers ... + 2 = max impropers/atom + reading bonds ... + 792 bonds + reading angles ... + 1536 angles + reading dihedrals ... + 2688 dihedrals + reading impropers ... + 288 impropers + 5 = max # of 1-2 neighbors + 8 = max # of 1-3 neighbors + 20 = max # of 1-4 neighbors + 17 = max # of special neighbors + +neighbor 2.0 bin + + +# ------------------------ MOF-FF FORCE FIELD ------------------------------ +kspace_style ewald 1.0e-6 + +pair_style buck6d/coul/gauss/long 0.9 0.9 12.0000 + +pair_coeff 1 1 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW +pair_coeff 1 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 1 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 1 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 1 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 1 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 2 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 2 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 2 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 2 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 2 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 3 3 3680 4 32.805 0.10690769 0.9771554 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 3 4 14157.243 3.1914894 489.18197 2.5231391 0.45538909 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 3 5 6320.6076 3.6144578 103.50278 0.44181916 0.75109952 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 3 6 6157.8178 3.4883721 124.7792 0.72632262 0.73006542 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 4 4 54464 2.6548673 5679.4311 33.208515 0.34105936 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 4 5 24315.863 2.9411765 1371.5617 7.9168726 0.42457748 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 4 6 23689.598 2.8571429 1590.0769 11.87959 0.42066711 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 5 5 10856 3.2967033 308.7755 1.6022517 0.63272774 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 5 6 10576.399 3.1914894 365.45138 2.5231391 0.61999948 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 6 6 10304 3.0927835 429.89352 3.9170177 0.60800971 # buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW + +bond_style hybrid class2 morse + +bond_coeff 5 morse 50.000000 1.451345 1.914000 # morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +bond_coeff 4 class2 2.536000 75.465060 -192.435903 286.248406 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW +bond_coeff 3 class2 1.094000 390.634200 -996.117210 1481.724350 # mm3->(c3_c2h1@ph,h1_c1@ph)|benzene +bond_coeff 6 class2 1.278000 585.591600 -1493.258580 2221.222138 # mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW +bond_coeff 1 class2 1.394000 509.335200 -1298.804760 1931.972080 # mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene +bond_coeff 2 class2 1.485000 360.635220 -919.619811 1367.934469 # mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW + +angle_style hybrid class2/p6 cosine/buck6d + +angle_coeff 2 class2/p6 117.711000 57.408120 -46.049402 10.553745 -7.558563 13.610890 # mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +angle_coeff 2 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 2 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 6 class2/p6 126.814000 13.740540 -11.021849 2.526022 -1.809130 3.257744 # mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +angle_coeff 6 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 6 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 7 class2/p6 123.490000 111.075360 -89.098091 20.419778 -14.624589 26.334856 # mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 7 class2/p6 bb 14.244120 1.278000 1.278000 +angle_coeff 7 class2/p6 ba 3.309240 3.309240 1.278000 1.278000 +angle_coeff 1 class2/p6 127.050000 53.307540 -42.760159 9.799907 -7.018666 12.638684 # mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +angle_coeff 1 class2/p6 bb 71.796120 1.394000 1.394000 +angle_coeff 1 class2/p6 ba 6.762360 6.762360 1.394000 1.394000 +angle_coeff 4 class2/p6 84.336000 29.351520 -23.544055 5.395900 -3.864529 6.958951 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +angle_coeff 4 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 4 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 3 class2/p6 120.350000 36.185820 -29.026127 6.652298 -4.764358 8.579296 # mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +angle_coeff 3 class2/p6 bb 93.378120 1.394000 1.094000 +angle_coeff 3 class2/p6 ba -25.179000 53.523360 1.394000 1.094000 +angle_coeff 8 class2/p6 115.098000 79.493700 -63.765149 14.613896 -10.466432 18.847160 # mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 8 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 8 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 5 cosine/buck6d 1.978350 4 180.000000 #1.0 # fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW + +dihedral_style opls + +dihedral_coeff 3 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 9 0.000000 4.528000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 8 0.000000 0.000000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW +dihedral_coeff 5 0.000000 1.741000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +dihedral_coeff 2 0.000000 6.316000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +dihedral_coeff 1 0.000000 4.379000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +dihedral_coeff 6 0.000000 0.000000 0.000000 0.609000 # cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +dihedral_coeff 4 0.000000 0.000000 0.000000 0.000000 # cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 10 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 7 0.000000 0.000000 0.000000 0.000000 # cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW + +improper_style inversion/harmonic + +improper_coeff 1 18.776340 0.000000 # harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW +improper_coeff 3 41.005800 0.000000 # harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW +improper_coeff 2 4.100580 0.000000 # harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene + +special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0 + 5 = max # of 1-2 neighbors + 8 = max # of 1-3 neighbors + 17 = max # of special neighbors + +# ------------------------ MOF-FF FORCE FIELD END -------------------------- + +run 0 +WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) +Ewald initialization ... +WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.267593 + estimated absolute RMS force accuracy = 0.000333665 + estimated relative force accuracy = 1.00482e-06 + KSpace vectors: actual max1d max3d = 1054 8 2456 + kxmax kymax kzmax = 8 8 8 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair buck6d/coul/gauss/long, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/newton/tri + bin: standard +WARNING: Inconsistent image flags (../domain.cpp:786) +Per MPI rank memory allocation (min/avg/max) = 34.64 | 34.64 | 34.64 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -16541.109 343.7619 -16197.347 -629.64956 +Loop time of 9.53674e-07 on 1 procs for 0 steps with 624 atoms + +0.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 0 | 0 | 0 | 0.0 | 0.00 +Kspace | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 9.537e-07 | | |100.00 + +Nlocal: 624 ave 624 max 624 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4464 ave 4464 max 4464 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 115368 ave 115368 max 115368 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 115368 +Ave neighs/atom = 184.885 +Ave special neighs/atom = 7.46154 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/USER/mofff/log.17Jan18.hkust1_long.g++.4 b/examples/USER/mofff/log.17Jan18.hkust1_long.g++.4 new file mode 100644 index 0000000000..8201f7da00 --- /dev/null +++ b/examples/USER/mofff/log.17Jan18.hkust1_long.g++.4 @@ -0,0 +1,175 @@ +LAMMPS (17 Jan 2018) +clear +units real +boundary p p p +atom_style full +read_data hkust1.data + triclinic box = (0 0 0) to (26.4408 26.4408 26.4408) with tilt (0 0 0) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 624 atoms + scanning bonds ... + 5 = max bonds/atom + scanning angles ... + 10 = max angles/atom + scanning dihedrals ... + 32 = max dihedrals/atom + scanning impropers ... + 2 = max impropers/atom + reading bonds ... + 792 bonds + reading angles ... + 1536 angles + reading dihedrals ... + 2688 dihedrals + reading impropers ... + 288 impropers + 5 = max # of 1-2 neighbors + 8 = max # of 1-3 neighbors + 20 = max # of 1-4 neighbors + 17 = max # of special neighbors + +neighbor 2.0 bin + + +# ------------------------ MOF-FF FORCE FIELD ------------------------------ +kspace_style ewald 1.0e-6 + +pair_style buck6d/coul/gauss/long 0.9 0.9 12.0000 + +pair_coeff 1 1 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW +pair_coeff 1 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 1 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 1 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 1 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 1 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 2 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 2 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 2 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 2 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 2 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 3 3 3680 4 32.805 0.10690769 0.9771554 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 3 4 14157.243 3.1914894 489.18197 2.5231391 0.45538909 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 3 5 6320.6076 3.6144578 103.50278 0.44181916 0.75109952 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 3 6 6157.8178 3.4883721 124.7792 0.72632262 0.73006542 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 4 4 54464 2.6548673 5679.4311 33.208515 0.34105936 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 4 5 24315.863 2.9411765 1371.5617 7.9168726 0.42457748 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 4 6 23689.598 2.8571429 1590.0769 11.87959 0.42066711 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 5 5 10856 3.2967033 308.7755 1.6022517 0.63272774 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 5 6 10576.399 3.1914894 365.45138 2.5231391 0.61999948 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 6 6 10304 3.0927835 429.89352 3.9170177 0.60800971 # buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW + +bond_style hybrid class2 morse + +bond_coeff 5 morse 50.000000 1.451345 1.914000 # morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +bond_coeff 4 class2 2.536000 75.465060 -192.435903 286.248406 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW +bond_coeff 3 class2 1.094000 390.634200 -996.117210 1481.724350 # mm3->(c3_c2h1@ph,h1_c1@ph)|benzene +bond_coeff 6 class2 1.278000 585.591600 -1493.258580 2221.222138 # mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW +bond_coeff 1 class2 1.394000 509.335200 -1298.804760 1931.972080 # mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene +bond_coeff 2 class2 1.485000 360.635220 -919.619811 1367.934469 # mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW + +angle_style hybrid class2/p6 cosine/buck6d + +angle_coeff 2 class2/p6 117.711000 57.408120 -46.049402 10.553745 -7.558563 13.610890 # mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +angle_coeff 2 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 2 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 6 class2/p6 126.814000 13.740540 -11.021849 2.526022 -1.809130 3.257744 # mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +angle_coeff 6 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 6 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 7 class2/p6 123.490000 111.075360 -89.098091 20.419778 -14.624589 26.334856 # mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 7 class2/p6 bb 14.244120 1.278000 1.278000 +angle_coeff 7 class2/p6 ba 3.309240 3.309240 1.278000 1.278000 +angle_coeff 1 class2/p6 127.050000 53.307540 -42.760159 9.799907 -7.018666 12.638684 # mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +angle_coeff 1 class2/p6 bb 71.796120 1.394000 1.394000 +angle_coeff 1 class2/p6 ba 6.762360 6.762360 1.394000 1.394000 +angle_coeff 4 class2/p6 84.336000 29.351520 -23.544055 5.395900 -3.864529 6.958951 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +angle_coeff 4 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 4 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 3 class2/p6 120.350000 36.185820 -29.026127 6.652298 -4.764358 8.579296 # mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +angle_coeff 3 class2/p6 bb 93.378120 1.394000 1.094000 +angle_coeff 3 class2/p6 ba -25.179000 53.523360 1.394000 1.094000 +angle_coeff 8 class2/p6 115.098000 79.493700 -63.765149 14.613896 -10.466432 18.847160 # mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 8 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 8 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 5 cosine/buck6d 1.978350 4 180.000000 #1.0 # fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW + +dihedral_style opls + +dihedral_coeff 3 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 9 0.000000 4.528000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 8 0.000000 0.000000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW +dihedral_coeff 5 0.000000 1.741000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +dihedral_coeff 2 0.000000 6.316000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +dihedral_coeff 1 0.000000 4.379000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +dihedral_coeff 6 0.000000 0.000000 0.000000 0.609000 # cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +dihedral_coeff 4 0.000000 0.000000 0.000000 0.000000 # cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 10 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 7 0.000000 0.000000 0.000000 0.000000 # cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW + +improper_style inversion/harmonic + +improper_coeff 1 18.776340 0.000000 # harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW +improper_coeff 3 41.005800 0.000000 # harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW +improper_coeff 2 4.100580 0.000000 # harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene + +special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0 + 5 = max # of 1-2 neighbors + 8 = max # of 1-3 neighbors + 17 = max # of special neighbors + +# ------------------------ MOF-FF FORCE FIELD END -------------------------- + +run 0 +WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) +Ewald initialization ... +WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.267593 + estimated absolute RMS force accuracy = 0.000333665 + estimated relative force accuracy = 1.00482e-06 + KSpace vectors: actual max1d max3d = 1054 8 2456 + kxmax kymax kzmax = 8 8 8 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair buck6d/coul/gauss/long, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/newton/tri + bin: standard +WARNING: Inconsistent image flags (../domain.cpp:786) +Per MPI rank memory allocation (min/avg/max) = 34.1 | 34.1 | 34.1 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -16541.109 343.7619 -16197.347 -629.64956 +Loop time of 6.13928e-06 on 4 procs for 0 steps with 624 atoms + +0.0% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 0 | 0 | 0 | 0.0 | 0.00 +Kspace | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 6.139e-06 | | |100.00 + +Nlocal: 156 ave 156 max 156 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 2718 ave 2718 max 2718 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 28842 ave 28870 max 28814 min +Histogram: 1 1 0 0 0 0 0 0 1 1 + +Total # of neighbors = 115368 +Ave neighs/atom = 184.885 +Ave special neighs/atom = 7.46154 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/coreshell/in.coreshell.wolf b/examples/coreshell/in.coreshell.wolf new file mode 100644 index 0000000000..337057d0c8 --- /dev/null +++ b/examples/coreshell/in.coreshell.wolf @@ -0,0 +1,71 @@ +# Testsystem for core-shell model compared to Mitchel and Finchham +# Shamelessly copied from in.coreshell.dsf but this script uses Wolf summation. + +# ------------------------ INITIALIZATION ---------------------------- + +units metal +dimension 3 +boundary p p p +atom_style full + +# ----------------------- ATOM DEFINITION ---------------------------- + +fix csinfo all property/atom i_CSID +read_data data.coreshell fix csinfo NULL CS-Info + +group cores type 1 2 +group shells type 3 4 + +neighbor 2.0 bin +comm_modify vel yes + +# ------------------------ FORCE FIELDS ------------------------------ + +pair_style born/coul/wolf/cs 0.1 20.0 20.0 # A, rho, sigma=0, C, D +pair_coeff * * 0.0 1.000 0.00 0.00 0.00 +pair_coeff 3 3 487.0 0.23768 0.00 1.05 0.50 #Na-Na +pair_coeff 3 4 145134.0 0.23768 0.00 6.99 8.70 #Na-Cl +pair_coeff 4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl + +bond_style harmonic +bond_coeff 1 63.014 0.0 +bond_coeff 2 25.724 0.0 + +# ------------------------ Equilibration Run ------------------------------- + +reset_timestep 0 + +thermo 50 +thermo_style custom step etotal pe ke temp press & + epair evdwl ecoul elong ebond fnorm fmax vol + +compute CSequ all temp/cs cores shells + +# output via chunk method + +#compute prop all property/atom i_CSID +#compute cs_chunk all chunk/atom c_prop +#compute cstherm all temp/chunk cs_chunk temp internal com yes cdof 3.0 +#fix ave_chunk all ave/time 100 1 100 c_cstherm file chunk.dump mode vector + +thermo_modify temp CSequ + +# velocity bias option + +velocity all create 1427 134 dist gaussian mom yes rot no bias yes temp CSequ +velocity all scale 1427 temp CSequ + +fix thermoberendsen all temp/berendsen 1427 1427 0.4 +fix nve all nve +fix_modify thermoberendsen temp CSequ + +# 2 fmsec timestep + +timestep 0.002 +run 500 + +unfix thermoberendsen + +# ------------------------ Dynamic Run ------------------------------- + +run 1000 diff --git a/examples/coreshell/log.22Sep17.coreshell.wolf.g++.1 b/examples/coreshell/log.22Sep17.coreshell.wolf.g++.1 new file mode 100644 index 0000000000..35c30913fc --- /dev/null +++ b/examples/coreshell/log.22Sep17.coreshell.wolf.g++.1 @@ -0,0 +1,190 @@ +LAMMPS (22 Sep 2017) +# Testsystem for core-shell model compared to Mitchel and Finchham +# Shamelessly copied from in.coreshell.dsf but this script uses Wolf summation. + +# ------------------------ INITIALIZATION ---------------------------- + +units metal +dimension 3 +boundary p p p +atom_style full + +# ----------------------- ATOM DEFINITION ---------------------------- + +fix csinfo all property/atom i_CSID +read_data data.coreshell fix csinfo NULL CS-Info + orthogonal box = (0 0 0) to (24.096 24.096 24.096) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 432 atoms + scanning bonds ... + 1 = max bonds/atom + reading bonds ... + 216 bonds + 1 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + +group cores type 1 2 +216 atoms in group cores +group shells type 3 4 +216 atoms in group shells + +neighbor 2.0 bin +comm_modify vel yes + +# ------------------------ FORCE FIELDS ------------------------------ + +pair_style born/coul/wolf/cs 0.1 20.0 20.0 # A, rho, sigma=0, C, D +pair_coeff * * 0.0 1.000 0.00 0.00 0.00 +pair_coeff 3 3 487.0 0.23768 0.00 1.05 0.50 #Na-Na +pair_coeff 3 4 145134.0 0.23768 0.00 6.99 8.70 #Na-Cl +pair_coeff 4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl + +bond_style harmonic +bond_coeff 1 63.014 0.0 +bond_coeff 2 25.724 0.0 + +# ------------------------ Equilibration Run ------------------------------- + +reset_timestep 0 + +thermo 50 +thermo_style custom step etotal pe ke temp press epair evdwl ecoul elong ebond fnorm fmax vol + +compute CSequ all temp/cs cores shells + +# output via chunk method + +#compute prop all property/atom i_CSID +#compute cs_chunk all chunk/atom c_prop +#compute cstherm all temp/chunk cs_chunk temp internal com yes cdof 3.0 +#fix ave_chunk all ave/time 100 1 100 c_cstherm file chunk.dump mode vector + +thermo_modify temp CSequ + +# velocity bias option + +velocity all create 1427 134 dist gaussian mom yes rot no bias yes temp CSequ +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 22 + ghost atom cutoff = 22 + binsize = 11, bins = 3 3 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair born/coul/wolf/cs, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +velocity all scale 1427 temp CSequ + +fix thermoberendsen all temp/berendsen 1427 1427 0.4 +fix nve all nve +fix_modify thermoberendsen temp CSequ + +# 2 fmsec timestep + +timestep 0.002 +run 500 +Per MPI rank memory allocation (min/avg/max) = 8.59 | 8.59 | 8.59 Mbytes +Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume + 0 -637.41039 -677.06805 39.657659 1427 -21302.622 -677.06805 1.6320365 -678.70009 0 0 1.2935454e-14 3.3306691e-15 13990.5 + 50 -635.62711 -667.67134 32.044236 1153.0465 -4533.0717 -669.45724 37.76997 -707.22721 0 1.7858939 9.6844521 2.2001656 13990.5 + 100 -632.76337 -662.83035 30.066977 1081.8989 -3492.8736 -664.98454 39.197093 -704.18164 0 2.1541967 11.063962 2.1543406 13990.5 + 150 -630.82538 -663.70056 32.875182 1182.9464 -74.330324 -666.12202 46.263665 -712.38569 0 2.4214607 11.739683 2.7558416 13990.5 + 200 -629.1541 -664.54637 35.39227 1273.5187 -1707.5508 -666.87772 41.796197 -708.67391 0 2.3313445 10.594804 3.0025376 13990.5 + 250 -627.86587 -662.60879 34.742918 1250.1531 -1258.7537 -665.21416 43.017024 -708.23118 0 2.6053655 10.576999 1.8400986 13990.5 + 300 -627.10755 -664.12897 37.021419 1332.1403 -1891.3466 -666.39618 40.769593 -707.16577 0 2.2672094 9.412943 1.2434258 13990.5 + 350 -626.27558 -665.04303 38.767448 1394.9676 -1436.8514 -667.47081 41.854746 -709.32556 0 2.4277827 10.304721 1.977594 13990.5 + 400 -625.55098 -661.86388 36.312896 1306.6455 -331.92076 -664.4632 44.426542 -708.88975 0 2.599325 11.081635 2.1734468 13990.5 + 450 -624.88626 -661.07359 36.187328 1302.1272 -2325.834 -663.6031 39.662697 -703.26579 0 2.5295037 9.9810051 1.3068929 13990.5 + 500 -623.87093 -660.24145 36.370525 1308.7192 410.85324 -662.86944 45.869201 -708.73864 0 2.6279856 10.592785 1.8162326 13990.5 +Loop time of 11.7065 on 1 procs for 500 steps with 432 atoms + +Performance: 7.381 ns/day, 3.252 hours/ns, 42.711 timesteps/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 11.535 | 11.535 | 11.535 | 0.0 | 98.54 +Bond | 0.001443 | 0.001443 | 0.001443 | 0.0 | 0.01 +Neigh | 0.10952 | 0.10952 | 0.10952 | 0.0 | 0.94 +Comm | 0.048796 | 0.048796 | 0.048796 | 0.0 | 0.42 +Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.00 +Modify | 0.0067511 | 0.0067511 | 0.0067511 | 0.0 | 0.06 +Other | | 0.004243 | | | 0.04 + +Nlocal: 432 ave 432 max 432 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 9328 ave 9328 max 9328 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 297280 ave 297280 max 297280 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 297280 +Ave neighs/atom = 688.148 +Ave special neighs/atom = 1 +Neighbor list builds = 21 +Dangerous builds = 0 + +unfix thermoberendsen + +# ------------------------ Dynamic Run ------------------------------- + +run 1000 +Per MPI rank memory allocation (min/avg/max) = 8.59 | 8.59 | 8.59 Mbytes +Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume + 500 -623.87093 -660.24145 36.370525 1308.7192 410.85324 -662.86944 45.869201 -708.73864 0 2.6279856 10.592785 1.8162326 13990.5 + 550 -623.95762 -659.99899 36.041371 1296.8752 -442.62446 -662.68699 44.004419 -706.69141 0 2.6879934 10.936057 1.7358509 13990.5 + 600 -624.04214 -661.21748 37.175332 1337.6785 47.615854 -663.76133 45.009742 -708.77107 0 2.5438549 11.431366 2.1185464 13990.5 + 650 -623.98279 -661.85255 37.86976 1362.6661 -1708.3823 -664.31138 40.933446 -705.24482 0 2.4588298 9.7960191 1.4159904 13990.5 + 700 -624.02941 -661.57484 37.54543 1350.9958 -124.09512 -663.95322 44.666402 -708.61962 0 2.3783801 10.518712 2.0854584 13990.5 + 750 -624.03935 -661.11619 37.076837 1334.1344 -1163.2721 -663.82553 42.1219 -705.94743 0 2.7093404 10.634859 1.9381654 13990.5 + 800 -623.98709 -659.43647 35.44938 1275.5737 -285.65702 -662.23782 44.650233 -706.88805 0 2.8013482 11.83459 3.4506407 13990.5 + 850 -623.96081 -661.77923 37.818422 1360.8188 -814.33212 -664.38161 42.860208 -707.24181 0 2.6023728 10.766451 2.9211132 13990.5 + 900 -623.96136 -662.98419 39.022831 1404.157 308.13105 -665.65877 45.053188 -710.71195 0 2.6745786 11.028799 1.8494322 13990.5 + 950 -623.91048 -660.63828 36.7278 1321.575 -445.31526 -663.79806 43.94833 -707.74639 0 3.1597729 11.852051 1.8238458 13990.5 + 1000 -623.90541 -661.03474 37.129332 1336.0233 522.57958 -663.50212 45.863261 -709.36538 0 2.4673781 10.949291 1.8614095 13990.5 + 1050 -624.01134 -660.99076 36.979422 1330.6291 -1710.2829 -663.67762 41.056102 -704.73372 0 2.6868521 10.86533 2.2154165 13990.5 + 1100 -624.02639 -660.86661 36.840225 1325.6204 1151.0236 -663.5066 47.207185 -710.71378 0 2.6399847 11.298044 1.8900703 13990.5 + 1150 -624.04418 -661.29819 37.254006 1340.5094 161.09847 -663.73735 45.222561 -708.95991 0 2.4391651 11.261119 2.2245673 13990.5 + 1200 -624.08628 -662.39932 38.313043 1378.6168 -1405.0927 -664.93121 41.728112 -706.65933 0 2.5318927 10.458041 2.1153159 13990.5 + 1250 -624.03036 -661.25661 37.226248 1339.5106 63.407721 -663.72719 45.086961 -708.81415 0 2.4705832 11.766021 2.2297809 13990.5 + 1300 -623.97475 -661.55998 37.585229 1352.4278 -763.66781 -663.80645 42.870244 -706.6767 0 2.2464703 10.098322 1.7614596 13990.5 + 1350 -623.93123 -660.30786 36.376631 1308.9389 -2389.8052 -663.04725 39.749029 -702.79628 0 2.7393936 10.879364 2.6622521 13990.5 + 1400 -623.86468 -658.44644 34.581765 1244.3543 2262.7586 -660.95368 50.10608 -711.05976 0 2.5072434 11.528291 1.7861906 13990.5 + 1450 -623.85494 -661.47216 37.617217 1353.5789 -1435.0174 -664.13587 41.701767 -705.83764 0 2.6637191 11.297444 2.0038345 13990.5 + 1500 -623.79928 -659.70124 35.901959 1291.8588 -198.39562 -662.57415 44.358482 -706.93263 0 2.872907 11.075746 2.2821286 13990.5 +Loop time of 23.4119 on 1 procs for 1000 steps with 432 atoms + +Performance: 7.381 ns/day, 3.252 hours/ns, 42.713 timesteps/s +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 23.069 | 23.069 | 23.069 | 0.0 | 98.54 +Bond | 0.0029275 | 0.0029275 | 0.0029275 | 0.0 | 0.01 +Neigh | 0.22821 | 0.22821 | 0.22821 | 0.0 | 0.97 +Comm | 0.097941 | 0.097941 | 0.097941 | 0.0 | 0.42 +Output | 0.00074033 | 0.00074033 | 0.00074033 | 0.0 | 0.00 +Modify | 0.0042015 | 0.0042015 | 0.0042015 | 0.0 | 0.02 +Other | | 0.00865 | | | 0.04 + +Nlocal: 432 ave 432 max 432 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 9388 ave 9388 max 9388 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 297212 ave 297212 max 297212 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 297212 +Ave neighs/atom = 687.991 +Ave special neighs/atom = 1 +Neighbor list builds = 45 +Dangerous builds = 0 +Total wall time: 0:00:35 diff --git a/examples/coreshell/log.22Sep17.coreshell.wolf.g++.4 b/examples/coreshell/log.22Sep17.coreshell.wolf.g++.4 new file mode 100644 index 0000000000..84f854cf67 --- /dev/null +++ b/examples/coreshell/log.22Sep17.coreshell.wolf.g++.4 @@ -0,0 +1,190 @@ +LAMMPS (22 Sep 2017) +# Testsystem for core-shell model compared to Mitchel and Finchham +# Shamelessly copied from in.coreshell.dsf but this script uses Wolf summation. + +# ------------------------ INITIALIZATION ---------------------------- + +units metal +dimension 3 +boundary p p p +atom_style full + +# ----------------------- ATOM DEFINITION ---------------------------- + +fix csinfo all property/atom i_CSID +read_data data.coreshell fix csinfo NULL CS-Info + orthogonal box = (0 0 0) to (24.096 24.096 24.096) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 432 atoms + scanning bonds ... + 1 = max bonds/atom + reading bonds ... + 216 bonds + 1 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + +group cores type 1 2 +216 atoms in group cores +group shells type 3 4 +216 atoms in group shells + +neighbor 2.0 bin +comm_modify vel yes + +# ------------------------ FORCE FIELDS ------------------------------ + +pair_style born/coul/wolf/cs 0.1 20.0 20.0 # A, rho, sigma=0, C, D +pair_coeff * * 0.0 1.000 0.00 0.00 0.00 +pair_coeff 3 3 487.0 0.23768 0.00 1.05 0.50 #Na-Na +pair_coeff 3 4 145134.0 0.23768 0.00 6.99 8.70 #Na-Cl +pair_coeff 4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl + +bond_style harmonic +bond_coeff 1 63.014 0.0 +bond_coeff 2 25.724 0.0 + +# ------------------------ Equilibration Run ------------------------------- + +reset_timestep 0 + +thermo 50 +thermo_style custom step etotal pe ke temp press epair evdwl ecoul elong ebond fnorm fmax vol + +compute CSequ all temp/cs cores shells + +# output via chunk method + +#compute prop all property/atom i_CSID +#compute cs_chunk all chunk/atom c_prop +#compute cstherm all temp/chunk cs_chunk temp internal com yes cdof 3.0 +#fix ave_chunk all ave/time 100 1 100 c_cstherm file chunk.dump mode vector + +thermo_modify temp CSequ + +# velocity bias option + +velocity all create 1427 134 dist gaussian mom yes rot no bias yes temp CSequ +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 22 + ghost atom cutoff = 22 + binsize = 11, bins = 3 3 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair born/coul/wolf/cs, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +velocity all scale 1427 temp CSequ + +fix thermoberendsen all temp/berendsen 1427 1427 0.4 +fix nve all nve +fix_modify thermoberendsen temp CSequ + +# 2 fmsec timestep + +timestep 0.002 +run 500 +Per MPI rank memory allocation (min/avg/max) = 6.881 | 6.881 | 6.881 Mbytes +Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume + 0 -637.41039 -677.06805 39.657659 1427 -21302.622 -677.06805 1.6320365 -678.70009 0 0 1.3530839e-14 3.6429193e-15 13990.5 + 50 -635.62704 -667.67108 32.044047 1153.0397 -4532.6842 -669.45828 37.771018 -707.2293 0 1.787201 9.6848095 2.2028349 13990.5 + 100 -632.76343 -662.83014 30.066711 1081.8893 -3493.0827 -664.98212 39.195967 -704.17809 0 2.151977 11.060773 2.1578583 13990.5 + 150 -630.82533 -663.70172 32.876385 1182.9897 -75.706974 -666.12608 46.261038 -712.38712 0 2.4243598 11.746728 2.7663319 13990.5 + 200 -629.15463 -664.55009 35.395466 1273.6337 -1707.9185 -666.88117 41.794868 -708.67604 0 2.331082 10.596229 3.0031523 13990.5 + 250 -627.86625 -662.60876 34.742511 1250.1384 -1263.5726 -665.214 43.005742 -708.21974 0 2.6052329 10.572641 1.841604 13990.5 + 300 -627.10829 -664.12159 37.013298 1331.8481 -1884.8587 -666.39136 40.786141 -707.1775 0 2.2697693 9.4160685 1.2472271 13990.5 + 350 -626.2729 -665.01858 38.745682 1394.1844 -1433.1302 -667.44315 41.864785 -709.30793 0 2.4245625 10.312641 1.9815612 13990.5 + 400 -625.54274 -661.84438 36.301638 1306.2404 -355.45544 -664.4483 44.370671 -708.81897 0 2.6039276 11.076154 2.1819703 13990.5 + 450 -624.88802 -661.12299 36.234964 1303.8413 -2356.6101 -663.6463 39.57847 -703.22477 0 2.523314 9.8995886 1.3113549 13990.5 + 500 -623.86344 -660.20235 36.338906 1307.5814 462.72862 -662.8515 45.983055 -708.83455 0 2.6491489 10.523732 1.6709561 13990.5 +Loop time of 4.63313 on 4 procs for 500 steps with 432 atoms + +Performance: 18.648 ns/day, 1.287 hours/ns, 107.919 timesteps/s +99.4% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.8133 | 3.5934 | 4.4255 | 36.3 | 77.56 +Bond | 0.00042245 | 0.00050305 | 0.00059825 | 0.0 | 0.01 +Neigh | 0.0411 | 0.041561 | 0.04202 | 0.2 | 0.90 +Comm | 0.15622 | 0.9884 | 1.7686 | 69.2 | 21.33 +Output | 0.00028311 | 0.00031345 | 0.00040011 | 0.0 | 0.01 +Modify | 0.0039899 | 0.00403 | 0.0040654 | 0.0 | 0.09 +Other | | 0.004911 | | | 0.11 + +Nlocal: 108 ave 112 max 106 min +Histogram: 2 0 0 1 0 0 0 0 0 1 +Nghost: 6531.75 ave 6611 max 6460 min +Histogram: 1 0 0 1 0 1 0 0 0 1 +Neighs: 74316.2 ave 75641 max 72780 min +Histogram: 1 0 0 1 0 0 0 0 1 1 + +Total # of neighbors = 297265 +Ave neighs/atom = 688.113 +Ave special neighs/atom = 1 +Neighbor list builds = 21 +Dangerous builds = 0 + +unfix thermoberendsen + +# ------------------------ Dynamic Run ------------------------------- + +run 1000 +Per MPI rank memory allocation (min/avg/max) = 6.884 | 7.01 | 7.138 Mbytes +Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume + 500 -623.86344 -660.20235 36.338906 1307.5814 462.72862 -662.8515 45.983055 -708.83455 0 2.6491489 10.523732 1.6709561 13990.5 + 550 -623.95339 -660.07946 36.126069 1299.9229 -362.67288 -662.8047 44.180832 -706.98553 0 2.725239 11.07199 2.0461377 13990.5 + 600 -624.04508 -661.27298 37.227902 1339.5701 110.39823 -663.90927 45.166569 -709.07584 0 2.6362911 11.747923 2.1846828 13990.5 + 650 -623.9608 -661.50573 37.544934 1350.9779 -1594.4701 -663.91531 41.226571 -705.14188 0 2.4095736 10.022027 1.6264014 13990.5 + 700 -624.00658 -663.55636 39.549777 1423.1181 -588.9804 -665.88666 43.124023 -709.01068 0 2.3302979 9.924587 2.1027837 13990.5 + 750 -623.99813 -659.97695 35.978816 1294.6243 -364.1415 -662.75959 43.973556 -706.73315 0 2.782646 11.487832 1.8799695 13990.5 + 800 -624.01235 -661.04908 37.036728 1332.6911 -85.655852 -663.49204 44.570117 -708.06215 0 2.4429547 11.213149 1.6792926 13990.5 + 850 -624.02581 -659.39933 35.373519 1272.844 -1090.9179 -662.11969 42.375064 -704.49476 0 2.7203673 11.214629 2.2907474 13990.5 + 900 -624.09244 -663.33386 39.241421 1412.0225 303.76207 -666.00593 45.332458 -711.33839 0 2.6720667 11.897188 2.0599033 13990.5 + 950 -624.04544 -661.11578 37.070341 1333.9007 1637.6438 -663.61305 48.65892 -712.27197 0 2.49727 12.343774 2.429225 13990.5 + 1000 -623.95457 -661.51816 37.563586 1351.6491 -851.77182 -663.83594 42.813468 -706.64941 0 2.317782 10.251422 1.6922864 13990.5 + 1050 -623.98731 -662.01988 38.032562 1368.5242 -2123.9075 -664.72609 39.917382 -704.64348 0 2.706218 9.600838 1.7365559 13990.5 + 1100 -623.9653 -659.32023 35.354929 1272.1751 -436.90576 -662.14454 44.057776 -706.20232 0 2.8243167 11.267546 2.6807602 13990.5 + 1150 -624.02273 -665.13902 41.116293 1479.486 -128.13268 -667.4769 44.013761 -711.49066 0 2.3378768 10.406604 1.5102324 13990.5 + 1200 -623.97328 -663.08042 39.107135 1407.1905 -539.63284 -665.67946 43.319308 -708.99877 0 2.599042 10.632657 1.4608707 13990.5 + 1250 -623.92529 -661.81902 37.893723 1363.5284 1708.0621 -664.63624 48.396874 -713.03311 0 2.8172251 11.369352 1.8836979 13990.5 + 1300 -623.99283 -662.19734 38.204509 1374.7114 -820.77291 -664.34556 42.656202 -707.00176 0 2.1482151 10.186898 1.7081329 13990.5 + 1350 -623.99798 -658.70752 34.709535 1248.9519 776.28486 -662.01647 46.925412 -708.94188 0 3.3089536 12.457581 2.5027978 13990.5 + 1400 -623.96941 -662.15959 38.190183 1374.1959 880.21756 -664.90452 46.628183 -711.5327 0 2.7449282 11.918894 3.0466188 13990.5 + 1450 -623.95068 -662.25435 38.303671 1378.2795 -391.56711 -664.7631 43.644066 -708.40716 0 2.5087493 10.465803 1.8744864 13990.5 + 1500 -624.00637 -661.48756 37.481185 1348.684 430.69453 -664.32151 45.704366 -710.02587 0 2.8339501 11.650821 2.0752813 13990.5 +Loop time of 6.7003 on 4 procs for 1000 steps with 432 atoms + +Performance: 25.790 ns/day, 0.931 hours/ns, 149.247 timesteps/s +99.1% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.9613 | 6.0752 | 6.2064 | 4.1 | 90.67 +Bond | 0.00087095 | 0.00088993 | 0.00091671 | 0.0 | 0.01 +Neigh | 0.06494 | 0.064964 | 0.064987 | 0.0 | 0.97 +Comm | 0.41743 | 0.54863 | 0.6626 | 13.8 | 8.19 +Output | 0.00053867 | 0.00059268 | 0.00074867 | 0.0 | 0.01 +Modify | 0.0013288 | 0.0013592 | 0.0013841 | 0.1 | 0.02 +Other | | 0.008613 | | | 0.13 + +Nlocal: 108 ave 116 max 102 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Nghost: 6504.5 ave 6624 max 6380 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Neighs: 74267 ave 79230 max 70993 min +Histogram: 2 0 0 0 0 1 0 0 0 1 + +Total # of neighbors = 297068 +Ave neighs/atom = 687.657 +Ave special neighs/atom = 1 +Neighbor list builds = 45 +Dangerous builds = 0 +Total wall time: 0:00:11 diff --git a/examples/gcmc/in.gcmc.co2 b/examples/gcmc/in.gcmc.co2 index d11ef72fdd..b5e11d212d 100644 --- a/examples/gcmc/in.gcmc.co2 +++ b/examples/gcmc/in.gcmc.co2 @@ -58,23 +58,37 @@ timestep 1.0 # rigid constraints with thermostat -fix myrigidnvt all rigid/nvt/small molecule temp ${temp} ${temp} 100 mol co2mol -fix_modify myrigidnvt dynamic/dof no +fix myrigidnvt co2 rigid/nvt/small molecule temp ${temp} ${temp} 100 mol co2mol + +# dynamically update fix rigid/nvt/small temperature ndof +fix_modify myrigidnvt dynamic/dof yes # gcmc variable tfac equal 5.0/3.0 # (3 trans + 2 rot)/(3 trans) -fix mygcmc all gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol & +fix mygcmc co2 gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol & co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt +# atom counts + +variable carbon atom "type==1" +variable oxygen atom "type==2" +group carbon dynamic co2 var carbon +group oxygen dynamic co2 var oxygen +variable nC equal count(carbon) +variable nO equal count(oxygen) + # output variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1) variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1) variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1) variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1) + +# dynamically update default temperature ndof compute_modify thermo_temp dynamic/dof yes -thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc + +thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc v_nC v_nO thermo 1000 # run diff --git a/examples/gcmc/in.gcmc.h2o b/examples/gcmc/in.gcmc.h2o index 7ffaafa975..f689711c21 100644 --- a/examples/gcmc/in.gcmc.h2o +++ b/examples/gcmc/in.gcmc.h2o @@ -30,8 +30,6 @@ create_box 2 box & extra/angle/per/atom 1 & extra/special/per/atom 2 -# we can load multiple molecule templates, but don't have to use them all -molecule co2mol CO2.txt molecule h2omol H2O.txt create_atoms 0 box mol h2omol 464563 units box @@ -58,28 +56,42 @@ timestep 1.0 minimize 0.0 0.0 100 1000 reset_timestep 0 + # rigid constraints with thermostat -fix mynvt all nvt temp ${temp} ${temp} 100 -fix wshake all shake 0.0001 50 0 b 1 a 1 mol h2omol -# gcmc +fix mynvt h2o nvt temp ${temp} ${temp} 100 +fix wshake h2o shake 0.0001 50 0 b 1 a 1 mol h2omol +# important to make temperature dofs dynamic +compute_modify thermo_temp dynamic/dof yes +compute_modify mynvt_temp dynamic/dof yes run 1000 +reset_timestep 0 + +# gcmc variable tfac equal 5.0/3.0 # (3 trans + 2 rot)/(3 trans) -fix mygcmc all gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol & +fix mygcmc h2o gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol & h2omol tfac_insert ${tfac} group h2o shake wshake +# atom counts + +variable oxygen atom "type==1" +variable hydrogen atom "type==2" +group oxygen dynamic all var oxygen +group hydrogen dynamic all var hydrogen +variable nO equal count(oxygen) +variable nH equal count(hydrogen) + # output variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1) variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1) variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1) variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1) -compute_modify thermo_temp dynamic/dof yes -thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc +thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc v_nO v_nH thermo 1000 # run diff --git a/examples/gcmc/in.gcmc.lj b/examples/gcmc/in.gcmc.lj index fc9afdb7f8..a1c7c6eb10 100644 --- a/examples/gcmc/in.gcmc.lj +++ b/examples/gcmc/in.gcmc.lj @@ -29,9 +29,19 @@ create_box 1 box pair_coeff * * 1.0 1.0 mass * 1.0 +# we recommend setting up a dedicated group for gcmc + +group gcmcgroup type 1 + # gcmc -fix mygcmc all gcmc 1 100 100 1 29494 ${temp} ${mu} ${disp} +fix mygcmc gcmcgroup gcmc 1 100 100 1 29494 ${temp} ${mu} ${disp} + +# atom count + +variable type1 atom "type==1" +group type1 dynamic gcmcgroup var type1 +variable n1 equal count(type1) # averaging @@ -40,10 +50,11 @@ variable p equal press variable nugget equal 1.0e-8 variable lambda equal 1.0 variable muex equal ${mu}-${temp}*ln(density*${lambda}+${nugget}) -fix ave all ave/time 10 100 1000 v_rho v_p v_muex ave one file rho_vs_p.dat +fix ave all ave/time 10 100 1000 v_rho v_p v_muex v_n1 ave one file rho_vs_p.dat variable rhoav equal f_ave[1] variable pav equal f_ave[2] variable muexav equal f_ave[3] +variable n1av equal f_ave[4] # output @@ -51,7 +62,7 @@ variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+${nugget}) variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+${nugget}) variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+${nugget}) compute_modify thermo_temp dynamic yes -thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav +thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav v_n1av thermo 1000 # run diff --git a/examples/gcmc/log.30Mar18.gcmc.co2.g++.1 b/examples/gcmc/log.30Mar18.gcmc.co2.g++.1 new file mode 100644 index 0000000000..46afe5ea2a --- /dev/null +++ b/examples/gcmc/log.30Mar18.gcmc.co2.g++.1 @@ -0,0 +1,196 @@ +LAMMPS (30 Mar 2018) + using 1 OpenMP thread(s) per MPI task +# GCMC for CO2 molecular fluid, rigid/small/nvt dynamics +# Rigid CO2 TraPPE model +# [Potoff and J.I. Siepmann, Vapor-liquid equilibria of +# mixtures containing alkanes, carbon dioxide and +# nitrogen AIChE J., 47,1676-1682 (2001)]. + +# variables available on command line + +variable mu index -8.1 +variable disp index 0.5 +variable temp index 338.0 +variable lbox index 10.0 +variable spacing index 5.0 + +# global model settings + +units real +atom_style full +boundary p p p +pair_style lj/cut/coul/long 14 +pair_modify mix arithmetic tail yes +kspace_style ewald 0.0001 +bond_style harmonic +angle_style harmonic + +# box, start molecules on simple cubic lattice + +lattice sc ${spacing} +lattice sc 5.0 +Lattice spacing in x,y,z = 5 5 5 +region box block 0 ${lbox} 0 ${lbox} 0 ${lbox} units box +region box block 0 10.0 0 ${lbox} 0 ${lbox} units box +region box block 0 10.0 0 10.0 0 ${lbox} units box +region box block 0 10.0 0 10.0 0 10.0 units box +create_box 2 box bond/types 1 angle/types 1 extra/bond/per/atom 2 extra/angle/per/atom 1 extra/special/per/atom 2 +Created orthogonal box = (0 0 0) to (10 10 10) + 1 by 1 by 1 MPI processor grid +molecule co2mol CO2.txt +Read molecule co2mol: + 3 atoms with max type 2 + 2 bonds with max type 1 + 1 angles with max type 1 + 0 dihedrals with max type 0 + 0 impropers with max type 0 +create_atoms 0 box mol co2mol 464563 units box +Created 24 atoms + Time spent = 0.00241756 secs + +# rigid CO2 TraPPE model + +pair_coeff 1 1 0.053649 2.8 +pair_coeff 2 2 0.156973 3.05 +bond_coeff 1 0 1.16 +angle_coeff 1 0 180 + +# masses + +mass 1 12.0107 +mass 2 15.9994 + +# MD settings + +group co2 type 1 2 +24 atoms in group co2 +neighbor 2.0 bin +neigh_modify every 1 delay 10 check yes +velocity all create ${temp} 54654 +velocity all create 338.0 54654 +timestep 1.0 + +# rigid constraints with thermostat + +fix myrigidnvt co2 rigid/nvt/small molecule temp ${temp} ${temp} 100 mol co2mol +fix myrigidnvt co2 rigid/nvt/small molecule temp 338.0 ${temp} 100 mol co2mol +fix myrigidnvt co2 rigid/nvt/small molecule temp 338.0 338.0 100 mol co2mol +8 rigid bodies with 24 atoms + 1.16 = max distance from body owner to body atom + +# dynamically update fix rigid/nvt/small temperature ndof +fix_modify myrigidnvt dynamic/dof yes + +# gcmc + +variable tfac equal 5.0/3.0 # (3 trans + 2 rot)/(3 trans) +fix mygcmc co2 gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt +fix mygcmc co2 gcmc 100 100 0 0 54341 338.0 ${mu} ${disp} mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt +fix mygcmc co2 gcmc 100 100 0 0 54341 338.0 -8.1 ${disp} mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt +fix mygcmc co2 gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt +fix mygcmc co2 gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol co2mol tfac_insert 1.66666666666667 group co2 rigid myrigidnvt + +# atom counts + +variable carbon atom "type==1" +variable oxygen atom "type==2" +group carbon dynamic co2 var carbon +dynamic group carbon defined +group oxygen dynamic co2 var oxygen +dynamic group oxygen defined +variable nC equal count(carbon) +variable nO equal count(oxygen) + +# output + +variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1) +variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1) +variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1) +variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1) + +# dynamically update default temperature ndof +compute_modify thermo_temp dynamic/dof yes + +thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc v_nC v_nO +thermo 1000 + +# run + +run 20000 +Ewald initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.164636 + estimated absolute RMS force accuracy = 0.0332064 + estimated relative force accuracy = 0.0001 + KSpace vectors: actual max1d max3d = 16 2 62 + kxmax kymax kzmax = 2 2 2 +WARNING: Fix gcmc using full_energy option (../fix_gcmc.cpp:485) +0 atoms in group FixGCMC:gcmc_exclusion_group:mygcmc +0 atoms in group FixGCMC:rotation_gas_atoms:mygcmc +WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (../neighbor.cpp:472) +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 16 + ghost atom cutoff = 16 + binsize = 8, bins = 2 2 2 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 15.62 | 15.62 | 15.62 Mbytes +Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc v_nC v_nO + 0 364.27579 4238.8631 -9.6809388 13.391989 0.5846359 24 0 0 0 0 8 16 + 1000 330.05964 -376.0111 -13.936335 13.773831 0.65771539 27 0.21142067 0.21453147 0 0 9 18 + 2000 293.79769 -321.3209 -19.049256 13.720163 0.73079488 30 0.25170944 0.25426294 0 0 10 20 + 3000 348.9085 259.04079 -0.23347965 2.4267366 0.14615898 6 0.22016906 0.23200597 0 0 2 4 + 4000 360.54577 -329.12072 -16.584234 15.046059 0.65771539 27 0.19173099 0.19785362 0 0 9 18 + 5000 275.58628 -58.283006 -12.520856 11.500585 0.65771539 27 0.16490585 0.17329884 0 0 9 18 + 6000 338.59574 364.93514 -19.866569 17.494353 0.80387436 33 0.17971759 0.18331589 0 0 11 22 + 7000 286.11586 -1252.5069 -19.588667 13.361427 0.73079488 30 0.15729895 0.16220459 0 0 10 20 + 8000 454.86786 -642.89382 -20.818357 21.242037 0.73079488 30 0.15500235 0.15802382 0 0 10 20 + 9000 326.36695 -364.71382 -31.376162 18.48392 0.87695385 36 0.14203985 0.14510714 0 0 12 24 + 10000 348.46961 -387.75245 -21.068466 18.00451 0.80387436 33 0.14000907 0.14343389 0 0 11 22 + 11000 409.74257 -15.843895 -20.648252 21.170323 0.80387436 33 0.14689306 0.15117074 0 0 11 22 + 12000 523.93502 1003.0729 -6.0563102 14.055757 0.43847693 18 0.15337575 0.1580166 0 0 6 12 + 13000 278.14441 -717.1097 -2.3488496 4.6982087 0.29231795 12 0.15952356 0.16422306 0 0 4 8 + 14000 367.89375 1239.0841 -11.203323 13.524997 0.5846359 24 0.17002439 0.17460294 0 0 8 16 + 15000 197.05319 -471.14343 -9.3890758 6.2653668 0.51155641 21 0.17702612 0.18155802 0 0 7 14 + 16000 138.17147 -935.93437 -2.3846783 2.3338898 0.29231795 12 0.17884346 0.18268758 0 0 4 8 + 17000 245.61833 -166.1694 -5.0970057 5.3690384 0.36539744 15 0.18909252 0.19317817 0 0 5 10 + 18000 232.0142 -175.732 -14.320198 9.6822635 0.65771539 27 0.18977089 0.19280537 0 0 9 18 + 19000 362.01189 864.87258 -6.4515321 9.7117982 0.43847693 18 0.19207244 0.19488984 0 0 6 12 + 20000 441.19548 186.19779 -18.147268 20.603546 0.73079488 30 0.19713351 0.199073 0 0 10 20 +Loop time of 16.4949 on 1 procs for 20000 steps with 30 atoms + +Performance: 104.760 ns/day, 0.229 hours/ns, 1212.498 timesteps/s +99.4% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.8955 | 1.8955 | 1.8955 | 0.0 | 11.49 +Bond | 0.026564 | 0.026564 | 0.026564 | 0.0 | 0.16 +Kspace | 0.21215 | 0.21215 | 0.21215 | 0.0 | 1.29 +Neigh | 0.088336 | 0.088336 | 0.088336 | 0.0 | 0.54 +Comm | 0.19828 | 0.19828 | 0.19828 | 0.0 | 1.20 +Output | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.01 +Modify | 14.024 | 14.024 | 14.024 | 0.0 | 85.02 +Other | | 0.0491 | | | 0.30 + +Nlocal: 30 ave 30 max 30 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2094 ave 2094 max 2094 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 7664 ave 7664 max 7664 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7664 +Ave neighs/atom = 255.467 +Ave special neighs/atom = 2 +Neighbor list builds = 20076 +Dangerous builds = 0 + +Total wall time: 0:00:16 diff --git a/examples/gcmc/log.30Mar18.gcmc.co2.g++.4 b/examples/gcmc/log.30Mar18.gcmc.co2.g++.4 new file mode 100644 index 0000000000..a824945cbf --- /dev/null +++ b/examples/gcmc/log.30Mar18.gcmc.co2.g++.4 @@ -0,0 +1,131 @@ +LAMMPS (30 Mar 2018) + using 1 OpenMP thread(s) per MPI task +# GCMC for CO2 molecular fluid, rigid/small/nvt dynamics +# Rigid CO2 TraPPE model +# [Potoff and J.I. Siepmann, Vapor-liquid equilibria of +# mixtures containing alkanes, carbon dioxide and +# nitrogen AIChE J., 47,1676-1682 (2001)]. + +# variables available on command line + +variable mu index -8.1 +variable disp index 0.5 +variable temp index 338.0 +variable lbox index 10.0 +variable spacing index 5.0 + +# global model settings + +units real +atom_style full +boundary p p p +pair_style lj/cut/coul/long 14 +pair_modify mix arithmetic tail yes +kspace_style ewald 0.0001 +bond_style harmonic +angle_style harmonic + +# box, start molecules on simple cubic lattice + +lattice sc ${spacing} +lattice sc 5.0 +Lattice spacing in x,y,z = 5 5 5 +region box block 0 ${lbox} 0 ${lbox} 0 ${lbox} units box +region box block 0 10.0 0 ${lbox} 0 ${lbox} units box +region box block 0 10.0 0 10.0 0 ${lbox} units box +region box block 0 10.0 0 10.0 0 10.0 units box +create_box 2 box bond/types 1 angle/types 1 extra/bond/per/atom 2 extra/angle/per/atom 1 extra/special/per/atom 2 +Created orthogonal box = (0 0 0) to (10 10 10) + 1 by 2 by 2 MPI processor grid +molecule co2mol CO2.txt +Read molecule co2mol: + 3 atoms with max type 2 + 2 bonds with max type 1 + 1 angles with max type 1 + 0 dihedrals with max type 0 + 0 impropers with max type 0 +create_atoms 0 box mol co2mol 464563 units box +Created 24 atoms + Time spent = 0.00257635 secs + +# rigid CO2 TraPPE model + +pair_coeff 1 1 0.053649 2.8 +pair_coeff 2 2 0.156973 3.05 +bond_coeff 1 0 1.16 +angle_coeff 1 0 180 + +# masses + +mass 1 12.0107 +mass 2 15.9994 + +# MD settings + +group co2 type 1 2 +24 atoms in group co2 +neighbor 2.0 bin +neigh_modify every 1 delay 10 check yes +velocity all create ${temp} 54654 +velocity all create 338.0 54654 +timestep 1.0 + +# rigid constraints with thermostat + +fix myrigidnvt co2 rigid/nvt/small molecule temp ${temp} ${temp} 100 mol co2mol +fix myrigidnvt co2 rigid/nvt/small molecule temp 338.0 ${temp} 100 mol co2mol +fix myrigidnvt co2 rigid/nvt/small molecule temp 338.0 338.0 100 mol co2mol +8 rigid bodies with 24 atoms + 1.16 = max distance from body owner to body atom + +# dynamically update fix rigid/nvt/small temperature ndof +fix_modify myrigidnvt dynamic/dof yes + +# gcmc + +variable tfac equal 5.0/3.0 # (3 trans + 2 rot)/(3 trans) +fix mygcmc co2 gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt +fix mygcmc co2 gcmc 100 100 0 0 54341 338.0 ${mu} ${disp} mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt +fix mygcmc co2 gcmc 100 100 0 0 54341 338.0 -8.1 ${disp} mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt +fix mygcmc co2 gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt +fix mygcmc co2 gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol co2mol tfac_insert 1.66666666666667 group co2 rigid myrigidnvt + +# atom counts + +variable carbon atom "type==1" +variable oxygen atom "type==2" +group carbon dynamic co2 var carbon +dynamic group carbon defined +group oxygen dynamic co2 var oxygen +dynamic group oxygen defined +variable nC equal count(carbon) +variable nO equal count(oxygen) + +# output + +variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1) +variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1) +variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1) +variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1) + +# dynamically update default temperature ndof +compute_modify thermo_temp dynamic/dof yes + +thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc v_nC v_nO +thermo 1000 + +# run + +run 20000 +Ewald initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.164636 + estimated absolute RMS force accuracy = 0.0332064 + estimated relative force accuracy = 0.0001 + KSpace vectors: actual max1d max3d = 16 2 62 + kxmax kymax kzmax = 2 2 2 +WARNING: Fix gcmc using full_energy option (../fix_gcmc.cpp:485) +0 atoms in group FixGCMC:gcmc_exclusion_group:mygcmc +0 atoms in group FixGCMC:rotation_gas_atoms:mygcmc +ERROR: fix gcmc does currently not support full_energy option with molecules on more than 1 MPI process. (../fix_gcmc.cpp:721) +Last command: run 20000 diff --git a/examples/gcmc/log.30Mar18.gcmc.h2o.g++.1 b/examples/gcmc/log.30Mar18.gcmc.h2o.g++.1 new file mode 100644 index 0000000000..2f11cb116e --- /dev/null +++ b/examples/gcmc/log.30Mar18.gcmc.h2o.g++.1 @@ -0,0 +1,290 @@ +LAMMPS (30 Mar 2018) + using 1 OpenMP thread(s) per MPI task +# fix gcmc example with fix shake + +# variables available on command line + +variable mu index -8.1 +variable disp index 0.5 +variable temp index 338.0 +variable lbox index 10.0 +variable spacing index 5.0 + +# global model settings + +units real +atom_style full +boundary p p p +pair_style lj/cut/coul/long 14 +pair_modify mix arithmetic tail yes +kspace_style ewald 0.0001 +bond_style harmonic +angle_style harmonic + +# box, start molecules on simple cubic lattice + +lattice sc ${spacing} +lattice sc 5.0 +Lattice spacing in x,y,z = 5 5 5 +region box block 0 ${lbox} 0 ${lbox} 0 ${lbox} units box +region box block 0 10.0 0 ${lbox} 0 ${lbox} units box +region box block 0 10.0 0 10.0 0 ${lbox} units box +region box block 0 10.0 0 10.0 0 10.0 units box +create_box 2 box bond/types 1 angle/types 1 extra/bond/per/atom 2 extra/angle/per/atom 1 extra/special/per/atom 2 +Created orthogonal box = (0 0 0) to (10 10 10) + 1 by 1 by 1 MPI processor grid + +molecule h2omol H2O.txt +Read molecule h2omol: + 3 atoms with max type 2 + 2 bonds with max type 1 + 1 angles with max type 1 + 0 dihedrals with max type 0 + 0 impropers with max type 0 +create_atoms 0 box mol h2omol 464563 units box +Created 24 atoms + Time spent = 0.00204968 secs + +# rigid SPC/E water model + +pair_coeff 1 1 0.15535 3.166 +pair_coeff * 2 0.0000 0.0000 + +bond_coeff 1 1000 1.0 +angle_coeff 1 100 109.47 + +# masses + +mass 1 15.9994 +mass 2 1.0 + +# MD settings + +group h2o type 1 2 +24 atoms in group h2o +neighbor 2.0 bin +neigh_modify every 1 delay 1 check yes +velocity all create ${temp} 54654 +velocity all create 338.0 54654 +timestep 1.0 + +minimize 0.0 0.0 100 1000 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) +Ewald initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.170448 + estimated absolute RMS force accuracy = 0.0332064 + estimated relative force accuracy = 0.0001 + KSpace vectors: actual max1d max3d = 16 2 62 + kxmax kymax kzmax = 2 2 2 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 16 + ghost atom cutoff = 16 + binsize = 8, bins = 2 2 2 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 11.88 | 11.88 | 11.88 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 338 -4.1890564 9.2628112e-06 18.98377 739.06991 + 100 338 -30.182886 0.85607237 -6.1539961 -2535.3207 +Loop time of 0.0512006 on 1 procs for 100 steps with 24 atoms + +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -4.18904713252 -28.9258064504 -29.3268133965 + Force two-norm initial, final = 18.0027 42.4511 + Force max component initial, final = 5.8993 16.0523 + Final line search alpha, max atom move = 0.00353207 0.056698 + Iterations, force evaluations = 100 238 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.04303 | 0.04303 | 0.04303 | 0.0 | 84.04 +Bond | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.92 +Kspace | 0.0029728 | 0.0029728 | 0.0029728 | 0.0 | 5.81 +Neigh | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.90 +Comm | 0.003406 | 0.003406 | 0.003406 | 0.0 | 6.65 +Output | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.04 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0008392 | | | 1.64 + +Nlocal: 24 ave 24 max 24 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2047 ave 2047 max 2047 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 4936 ave 4936 max 4936 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 4936 +Ave neighs/atom = 205.667 +Ave special neighs/atom = 2 +Neighbor list builds = 2 +Dangerous builds = 0 +reset_timestep 0 + +# rigid constraints with thermostat + +fix mynvt h2o nvt temp ${temp} ${temp} 100 +fix mynvt h2o nvt temp 338.0 ${temp} 100 +fix mynvt h2o nvt temp 338.0 338.0 100 +fix wshake h2o shake 0.0001 50 0 b 1 a 1 mol h2omol + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 8 = # of frozen angles + +# important to make temperature dofs dynamic + +compute_modify thermo_temp dynamic/dof yes +compute_modify mynvt_temp dynamic/dof yes + +run 1000 +Ewald initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.170448 + estimated absolute RMS force accuracy = 0.0332064 + estimated relative force accuracy = 0.0001 + KSpace vectors: actual max1d max3d = 16 2 62 + kxmax kymax kzmax = 2 2 2 +Per MPI rank memory allocation (min/avg/max) = 11.63 | 11.63 | 11.63 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 518.26667 -30.182886 0 -7.0100684 993.1985 + 1000 326.9865 -62.258443 0 -47.638173 -5.3439918 +Loop time of 0.139436 on 1 procs for 1000 steps with 24 atoms + +Performance: 619.641 ns/day, 0.039 hours/ns, 7171.773 timesteps/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.10588 | 0.10588 | 0.10588 | 0.0 | 75.94 +Bond | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.11 +Kspace | 0.011144 | 0.011144 | 0.011144 | 0.0 | 7.99 +Neigh | 0.00459 | 0.00459 | 0.00459 | 0.0 | 3.29 +Comm | 0.011396 | 0.011396 | 0.011396 | 0.0 | 8.17 +Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 +Modify | 0.0043328 | 0.0043328 | 0.0043328 | 0.0 | 3.11 +Other | | 0.001914 | | | 1.37 + +Nlocal: 24 ave 24 max 24 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1660 ave 1660 max 1660 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 5112 ave 5112 max 5112 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 5112 +Ave neighs/atom = 213 +Ave special neighs/atom = 2 +Neighbor list builds = 25 +Dangerous builds = 0 +reset_timestep 0 + +# gcmc + +variable tfac equal 5.0/3.0 # (3 trans + 2 rot)/(3 trans) +fix mygcmc h2o gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol h2omol tfac_insert ${tfac} group h2o shake wshake +fix mygcmc h2o gcmc 100 100 0 0 54341 338.0 ${mu} ${disp} mol h2omol tfac_insert ${tfac} group h2o shake wshake +fix mygcmc h2o gcmc 100 100 0 0 54341 338.0 -8.1 ${disp} mol h2omol tfac_insert ${tfac} group h2o shake wshake +fix mygcmc h2o gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol h2omol tfac_insert ${tfac} group h2o shake wshake +fix mygcmc h2o gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol h2omol tfac_insert 1.66666666666667 group h2o shake wshake + +# atom counts + +variable oxygen atom "type==1" +variable hydrogen atom "type==2" +group oxygen dynamic all var oxygen +dynamic group oxygen defined +group hydrogen dynamic all var hydrogen +dynamic group hydrogen defined +variable nO equal count(oxygen) +variable nH equal count(hydrogen) + +# output + +variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1) +variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1) +variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1) +variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1) +thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc v_nO v_nH +thermo 1000 + +# run + +run 20000 +Ewald initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.170448 + estimated absolute RMS force accuracy = 0.0332064 + estimated relative force accuracy = 0.0001 + KSpace vectors: actual max1d max3d = 16 2 62 + kxmax kymax kzmax = 2 2 2 +WARNING: Fix gcmc using full_energy option (../fix_gcmc.cpp:485) +0 atoms in group FixGCMC:gcmc_exclusion_group:mygcmc +0 atoms in group FixGCMC:rotation_gas_atoms:mygcmc +WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (../neighbor.cpp:472) +Per MPI rank memory allocation (min/avg/max) = 11.63 | 11.63 | 11.63 Mbytes +Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc v_nO v_nH + 0 326.9865 -4.3508819 -62.258443 14.62027 0.23910963 24 0 0 0 0 8 16 + 1000 354.423 -3760.1354 -235.34169 51.766914 0.74721761 75 0.046175467 0.011949811 0 0 25 50 + 2000 335.19661 -3018.659 -270.44089 52.955344 0.80699501 81 0.026473882 0.0068755525 0 0 27 54 + 3000 333.47175 2657.2052 -336.48359 64.611037 0.98632724 99 0.022634978 0.0060076096 0 0 33 66 + 4000 321.48504 2055.4786 -345.06113 62.288579 0.98632724 99 0.016897769 0.0045269353 0 0 33 66 + 5000 333.45735 1918.5375 -368.5463 66.596193 1.0162159 102 0.013784412 0.0036569014 0 0 34 68 + 6000 301.90666 -698.74074 -371.32122 60.295069 1.0162159 102 0.01160439 0.0030159847 0 0 34 68 + 7000 336.42505 1537.9483 -378.51731 69.194524 1.0461046 105 0.010174953 0.0025995783 0 0 35 70 + 8000 338.95331 -1032.1084 -390.7067 69.714524 1.0461046 105 0.0089594585 0.002260114 0 0 35 70 + 9000 311.44605 -1494.7788 -383.9272 64.056945 1.0461046 105 0.007938083 0.0020156323 0 0 35 70 + 10000 330.70877 2082.4597 -366.57249 68.018822 1.0461046 105 0.0071412985 0.0018148454 0 0 35 70 + 11000 286.34718 2238.3752 -370.91119 60.601806 1.0759934 108 0.0066641451 0.0016519521 0 0 36 72 + 12000 371.02522 3048.7157 -398.51333 78.522854 1.0759934 108 0.0061145907 0.0015128339 0 0 36 72 + 13000 392.87611 4486.1134 -387.07077 83.147323 1.0759934 108 0.0056427384 0.0013968431 0 0 36 72 + 14000 332.80747 3586.2698 -406.12151 70.434545 1.0759934 108 0.0052496417 0.0012945729 0 0 36 72 + 15000 325.61844 4198.3864 -387.5733 68.913077 1.0759934 108 0.0048934679 0.0012098238 0 0 36 72 + 16000 254.10285 1560.976 -409.98615 55.292559 1.1058821 111 0.0047204383 0.0011320612 0 0 37 74 + 17000 367.46414 2750.8283 -412.22037 79.959878 1.1058821 111 0.0044407568 0.0010659592 0 0 37 74 + 18000 407.74215 2308.5027 -408.73046 88.724338 1.1058821 111 0.0042016342 0.0010049017 0 0 37 74 + 19000 341.53799 5777.9814 -407.00637 74.31837 1.1058821 111 0.0039877848 0.00095025921 0 0 37 74 + 20000 395.75303 3159.4677 -403.82798 86.115516 1.1058821 111 0.0037874635 0.00090297077 0 0 37 74 +Loop time of 231.351 on 1 procs for 20000 steps with 111 atoms + +Performance: 7.469 ns/day, 3.213 hours/ns, 86.449 timesteps/s +99.4% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 39.09 | 39.09 | 39.09 | 0.0 | 16.90 +Bond | 0.092728 | 0.092728 | 0.092728 | 0.0 | 0.04 +Kspace | 0.87751 | 0.87751 | 0.87751 | 0.0 | 0.38 +Neigh | 3.9658 | 3.9658 | 3.9658 | 0.0 | 1.71 +Comm | 1.0608 | 1.0608 | 1.0608 | 0.0 | 0.46 +Output | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.00 +Modify | 186.07 | 186.07 | 186.07 | 0.0 | 80.43 +Other | | 0.1892 | | | 0.08 + +Nlocal: 111 ave 111 max 111 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 8070 ave 8070 max 8070 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 105469 ave 105469 max 105469 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 105469 +Ave neighs/atom = 950.171 +Ave special neighs/atom = 2 +Neighbor list builds = 20910 +Dangerous builds = 0 + +Total wall time: 0:03:51 diff --git a/examples/gcmc/log.30Mar18.gcmc.h2o.g++.4 b/examples/gcmc/log.30Mar18.gcmc.h2o.g++.4 new file mode 100644 index 0000000000..c5caf57113 --- /dev/null +++ b/examples/gcmc/log.30Mar18.gcmc.h2o.g++.4 @@ -0,0 +1,237 @@ +LAMMPS (30 Mar 2018) + using 1 OpenMP thread(s) per MPI task +# fix gcmc example with fix shake + +# variables available on command line + +variable mu index -8.1 +variable disp index 0.5 +variable temp index 338.0 +variable lbox index 10.0 +variable spacing index 5.0 + +# global model settings + +units real +atom_style full +boundary p p p +pair_style lj/cut/coul/long 14 +pair_modify mix arithmetic tail yes +kspace_style ewald 0.0001 +bond_style harmonic +angle_style harmonic + +# box, start molecules on simple cubic lattice + +lattice sc ${spacing} +lattice sc 5.0 +Lattice spacing in x,y,z = 5 5 5 +region box block 0 ${lbox} 0 ${lbox} 0 ${lbox} units box +region box block 0 10.0 0 ${lbox} 0 ${lbox} units box +region box block 0 10.0 0 10.0 0 ${lbox} units box +region box block 0 10.0 0 10.0 0 10.0 units box +create_box 2 box bond/types 1 angle/types 1 extra/bond/per/atom 2 extra/angle/per/atom 1 extra/special/per/atom 2 +Created orthogonal box = (0 0 0) to (10 10 10) + 1 by 2 by 2 MPI processor grid + +molecule h2omol H2O.txt +Read molecule h2omol: + 3 atoms with max type 2 + 2 bonds with max type 1 + 1 angles with max type 1 + 0 dihedrals with max type 0 + 0 impropers with max type 0 +create_atoms 0 box mol h2omol 464563 units box +Created 24 atoms + Time spent = 0.00285625 secs + +# rigid SPC/E water model + +pair_coeff 1 1 0.15535 3.166 +pair_coeff * 2 0.0000 0.0000 + +bond_coeff 1 1000 1.0 +angle_coeff 1 100 109.47 + +# masses + +mass 1 15.9994 +mass 2 1.0 + +# MD settings + +group h2o type 1 2 +24 atoms in group h2o +neighbor 2.0 bin +neigh_modify every 1 delay 1 check yes +velocity all create ${temp} 54654 +velocity all create 338.0 54654 +timestep 1.0 + +minimize 0.0 0.0 100 1000 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) +Ewald initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.170448 + estimated absolute RMS force accuracy = 0.0332064 + estimated relative force accuracy = 0.0001 + KSpace vectors: actual max1d max3d = 16 2 62 + kxmax kymax kzmax = 2 2 2 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 16 + ghost atom cutoff = 16 + binsize = 8, bins = 2 2 2 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 11.85 | 11.85 | 11.85 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 338 -4.9610706 9.2628112e-06 18.211756 730.90791 + 100 338 -15.742442 0.14954269 7.579918 -637.49568 +Loop time of 0.0695416 on 4 procs for 100 steps with 24 atoms + +94.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -4.96106135393 -15.5388622715 -15.592899346 + Force two-norm initial, final = 15.474 18.1478 + Force max component initial, final = 5.80042 7.56514 + Final line search alpha, max atom move = 0.00151131 0.0114333 + Iterations, force evaluations = 100 328 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0093951 | 0.017625 | 0.028943 | 5.3 | 25.34 +Bond | 0.00035357 | 0.00042325 | 0.00055075 | 0.0 | 0.61 +Kspace | 0.00664 | 0.019695 | 0.029924 | 6.1 | 28.32 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.022505 | 0.02509 | 0.027851 | 1.3 | 36.08 +Output | 3.3855e-05 | 3.5942e-05 | 4.1485e-05 | 0.0 | 0.05 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.006672 | | | 9.59 + +Nlocal: 6 ave 8 max 3 min +Histogram: 1 0 0 0 1 0 0 0 0 2 +Nghost: 1722 ave 1725 max 1720 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Neighs: 1256.75 ave 2101 max 667 min +Histogram: 1 0 1 0 1 0 0 0 0 1 + +Total # of neighbors = 5027 +Ave neighs/atom = 209.458 +Ave special neighs/atom = 2 +Neighbor list builds = 0 +Dangerous builds = 0 +reset_timestep 0 + +# rigid constraints with thermostat + +fix mynvt h2o nvt temp ${temp} ${temp} 100 +fix mynvt h2o nvt temp 338.0 ${temp} 100 +fix mynvt h2o nvt temp 338.0 338.0 100 +fix wshake h2o shake 0.0001 50 0 b 1 a 1 mol h2omol + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 8 = # of frozen angles + +# important to make temperature dofs dynamic + +compute_modify thermo_temp dynamic/dof yes +compute_modify mynvt_temp dynamic/dof yes + +run 1000 +Ewald initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.170448 + estimated absolute RMS force accuracy = 0.0332064 + estimated relative force accuracy = 0.0001 + KSpace vectors: actual max1d max3d = 16 2 62 + kxmax kymax kzmax = 2 2 2 +Per MPI rank memory allocation (min/avg/max) = 11.6 | 11.6 | 11.6 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 518.26667 -15.742442 0 7.4303753 -613.0781 + 1000 369.81793 -54.202682 0 -37.667327 294.98832 +Loop time of 0.191619 on 4 procs for 1000 steps with 24 atoms + +Performance: 450.894 ns/day, 0.053 hours/ns, 5218.680 timesteps/s +96.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.015873 | 0.028989 | 0.040172 | 5.3 | 15.13 +Bond | 0.00024271 | 0.00027657 | 0.00034404 | 0.0 | 0.14 +Kspace | 0.022896 | 0.034492 | 0.047924 | 5.1 | 18.00 +Neigh | 0.0025764 | 0.0025961 | 0.0026152 | 0.0 | 1.35 +Comm | 0.068467 | 0.070095 | 0.071535 | 0.4 | 36.58 +Output | 4.8161e-05 | 5.0783e-05 | 5.7936e-05 | 0.0 | 0.03 +Modify | 0.049141 | 0.049894 | 0.05072 | 0.3 | 26.04 +Other | | 0.005226 | | | 2.73 + +Nlocal: 6 ave 8 max 3 min +Histogram: 1 0 0 0 0 0 1 0 1 1 +Nghost: 1331.5 ave 1369 max 1290 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Neighs: 1259.75 ave 1642 max 428 min +Histogram: 1 0 0 0 0 0 0 1 0 2 + +Total # of neighbors = 5039 +Ave neighs/atom = 209.958 +Ave special neighs/atom = 2 +Neighbor list builds = 27 +Dangerous builds = 0 +reset_timestep 0 + +# gcmc + +variable tfac equal 5.0/3.0 # (3 trans + 2 rot)/(3 trans) +fix mygcmc h2o gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol h2omol tfac_insert ${tfac} group h2o shake wshake +fix mygcmc h2o gcmc 100 100 0 0 54341 338.0 ${mu} ${disp} mol h2omol tfac_insert ${tfac} group h2o shake wshake +fix mygcmc h2o gcmc 100 100 0 0 54341 338.0 -8.1 ${disp} mol h2omol tfac_insert ${tfac} group h2o shake wshake +fix mygcmc h2o gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol h2omol tfac_insert ${tfac} group h2o shake wshake +fix mygcmc h2o gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol h2omol tfac_insert 1.66666666666667 group h2o shake wshake + +# atom counts + +variable oxygen atom "type==1" +variable hydrogen atom "type==2" +group oxygen dynamic all var oxygen +dynamic group oxygen defined +group hydrogen dynamic all var hydrogen +dynamic group hydrogen defined +variable nO equal count(oxygen) +variable nH equal count(hydrogen) + +# output + +variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1) +variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1) +variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1) +variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1) +thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc v_nO v_nH +thermo 1000 + +# run + +run 20000 +Ewald initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.170448 + estimated absolute RMS force accuracy = 0.0332064 + estimated relative force accuracy = 0.0001 + KSpace vectors: actual max1d max3d = 16 2 62 + kxmax kymax kzmax = 2 2 2 +WARNING: Fix gcmc using full_energy option (../fix_gcmc.cpp:485) +0 atoms in group FixGCMC:gcmc_exclusion_group:mygcmc +0 atoms in group FixGCMC:rotation_gas_atoms:mygcmc +ERROR: fix gcmc does currently not support full_energy option with molecules on more than 1 MPI process. (../fix_gcmc.cpp:721) +Last command: run 20000 diff --git a/examples/gcmc/log.30Mar18.gcmc.lj.g++.1 b/examples/gcmc/log.30Mar18.gcmc.lj.g++.1 new file mode 100644 index 0000000000..20a25c0f95 --- /dev/null +++ b/examples/gcmc/log.30Mar18.gcmc.lj.g++.1 @@ -0,0 +1,141 @@ +LAMMPS (30 Mar 2018) + using 1 OpenMP thread(s) per MPI task +# GCMC for LJ simple fluid, no dynamics +# T = 2.0 +# rho ~ 0.5 +# p ~ 1.5 +# mu_ex ~ 0.0 +# comparable to Frenkel and Smit GCMC Case Study, Figure 5.8 + +# variables modifiable using -var command line switch + +variable mu index -1.25 +variable temp index 2.0 +variable disp index 1.0 +variable lbox index 5.0 + +# global model settings + +units lj +atom_style atomic +pair_style lj/cut 3.0 +pair_modify tail no # turn of to avoid triggering full_energy + +# box + +region box block 0 ${lbox} 0 ${lbox} 0 ${lbox} +region box block 0 5.0 0 ${lbox} 0 ${lbox} +region box block 0 5.0 0 5.0 0 ${lbox} +region box block 0 5.0 0 5.0 0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (5 5 5) + 1 by 1 by 1 MPI processor grid + +# lj parameters + +pair_coeff * * 1.0 1.0 +mass * 1.0 + +# we recommend setting up a dedicated group for gcmc + +group gcmcgroup type 1 +0 atoms in group gcmcgroup + +# gcmc + +fix mygcmc gcmcgroup gcmc 1 100 100 1 29494 ${temp} ${mu} ${disp} +fix mygcmc gcmcgroup gcmc 1 100 100 1 29494 2.0 ${mu} ${disp} +fix mygcmc gcmcgroup gcmc 1 100 100 1 29494 2.0 -1.25 ${disp} +fix mygcmc gcmcgroup gcmc 1 100 100 1 29494 2.0 -1.25 1.0 + +# atom count + +variable type1 atom "type==1" +group type1 dynamic gcmcgroup var type1 +dynamic group type1 defined +variable n1 equal count(type1) + +# averaging + +variable rho equal density +variable p equal press +variable nugget equal 1.0e-8 +variable lambda equal 1.0 +variable muex equal ${mu}-${temp}*ln(density*${lambda}+${nugget}) +variable muex equal -1.25-${temp}*ln(density*${lambda}+${nugget}) +variable muex equal -1.25-2.0*ln(density*${lambda}+${nugget}) +variable muex equal -1.25-2.0*ln(density*1+${nugget}) +variable muex equal -1.25-2.0*ln(density*1+1e-08) +fix ave all ave/time 10 100 1000 v_rho v_p v_muex v_n1 ave one file rho_vs_p.dat +variable rhoav equal f_ave[1] +variable pav equal f_ave[2] +variable muexav equal f_ave[3] +variable n1av equal f_ave[4] + +# output + +variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+${nugget}) +variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+1e-08) +variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+${nugget}) +variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+1e-08) +variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+${nugget}) +variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+1e-08) +compute_modify thermo_temp dynamic yes +thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav v_n1av +thermo 1000 + +# run + +run 10000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3 + ghost atom cutoff = 3.3 + binsize = 1.65, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 0.433 | 0.433 | 0.433 Mbytes +Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav v_n1av + 0 0 0 0 -0 0 0 0 0 0 0 0 0 0 + 1000 2.0603874 2.9024736 -3.2576986 3.0482443 0.584 73 0.069266074 0.066959582 0.11158434 0.53624 1.3978532 0.0014407586 64.19 + 2000 2.1586837 1.5581387 -2.8420766 3.1857993 0.496 62 0.068487803 0.067570935 0.1126652 0.53128 1.3713694 0.020274019 63.41 + 3000 2.4664064 0.65471138 -3.3428236 3.6435549 0.528 66 0.068182273 0.067547792 0.11226502 0.53472 1.3892234 0.0070204504 63.68 + 4000 1.8880496 1.4802782 -2.7846019 2.785647 0.488 61 0.068250075 0.067843541 0.11299989 0.52744 1.299496 0.033918563 63.1 + 5000 2.0578649 1.3204331 -3.5571862 3.0433213 0.568 71 0.067858571 0.067732262 0.11271981 0.5364 1.4237505 0.00065741209 64 + 6000 2.3627973 0.97064566 -3.1107668 3.4879388 0.504 63 0.067846204 0.06757018 0.11272207 0.5332 1.3945131 0.014216594 63.7 + 7000 1.6629817 0.98138972 -2.7780297 2.4514644 0.464 58 0.067451389 0.067269791 0.11263692 0.53688 1.4207486 -0.0012887793 63.82 + 8000 2.2135488 2.0878792 -3.0471089 3.2707661 0.536 67 0.067926473 0.067738312 0.1135594 0.52736 1.4348314 0.034380623 62.43 + 9000 1.8904287 0.52639383 -3.3548657 2.7920177 0.52 65 0.06818197 0.068003094 0.11356319 0.53072 1.4528143 0.021683615 63.23 + 10000 2.2353281 0.73275312 -3.2197702 3.3006016 0.512 64 0.068465059 0.068208485 0.11414748 0.52712 1.4143492 0.03497858 62.44 +Loop time of 21.2409 on 1 procs for 10000 steps with 64 atoms + +Performance: 203381.368 tau/day, 470.790 timesteps/s +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.45931 | 0.45931 | 0.45931 | 0.0 | 2.16 +Neigh | 1.1637 | 1.1637 | 1.1637 | 0.0 | 5.48 +Comm | 0.17294 | 0.17294 | 0.17294 | 0.0 | 0.81 +Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 +Modify | 19.416 | 19.416 | 19.416 | 0.0 | 91.41 +Other | | 0.02919 | | | 0.14 + +Nlocal: 64 ave 64 max 64 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 714 ave 714 max 714 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 2423 ave 2423 max 2423 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2423 +Ave neighs/atom = 37.8594 +Neighbor list builds = 10000 +Dangerous builds = 0 +Total wall time: 0:00:21 diff --git a/examples/gcmc/log.30Mar18.gcmc.lj.g++.4 b/examples/gcmc/log.30Mar18.gcmc.lj.g++.4 new file mode 100644 index 0000000000..819d0ed086 --- /dev/null +++ b/examples/gcmc/log.30Mar18.gcmc.lj.g++.4 @@ -0,0 +1,141 @@ +LAMMPS (30 Mar 2018) + using 1 OpenMP thread(s) per MPI task +# GCMC for LJ simple fluid, no dynamics +# T = 2.0 +# rho ~ 0.5 +# p ~ 1.5 +# mu_ex ~ 0.0 +# comparable to Frenkel and Smit GCMC Case Study, Figure 5.8 + +# variables modifiable using -var command line switch + +variable mu index -1.25 +variable temp index 2.0 +variable disp index 1.0 +variable lbox index 5.0 + +# global model settings + +units lj +atom_style atomic +pair_style lj/cut 3.0 +pair_modify tail no # turn of to avoid triggering full_energy + +# box + +region box block 0 ${lbox} 0 ${lbox} 0 ${lbox} +region box block 0 5.0 0 ${lbox} 0 ${lbox} +region box block 0 5.0 0 5.0 0 ${lbox} +region box block 0 5.0 0 5.0 0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (5 5 5) + 1 by 2 by 2 MPI processor grid + +# lj parameters + +pair_coeff * * 1.0 1.0 +mass * 1.0 + +# we recommend setting up a dedicated group for gcmc + +group gcmcgroup type 1 +0 atoms in group gcmcgroup + +# gcmc + +fix mygcmc gcmcgroup gcmc 1 100 100 1 29494 ${temp} ${mu} ${disp} +fix mygcmc gcmcgroup gcmc 1 100 100 1 29494 2.0 ${mu} ${disp} +fix mygcmc gcmcgroup gcmc 1 100 100 1 29494 2.0 -1.25 ${disp} +fix mygcmc gcmcgroup gcmc 1 100 100 1 29494 2.0 -1.25 1.0 + +# atom count + +variable type1 atom "type==1" +group type1 dynamic gcmcgroup var type1 +dynamic group type1 defined +variable n1 equal count(type1) + +# averaging + +variable rho equal density +variable p equal press +variable nugget equal 1.0e-8 +variable lambda equal 1.0 +variable muex equal ${mu}-${temp}*ln(density*${lambda}+${nugget}) +variable muex equal -1.25-${temp}*ln(density*${lambda}+${nugget}) +variable muex equal -1.25-2.0*ln(density*${lambda}+${nugget}) +variable muex equal -1.25-2.0*ln(density*1+${nugget}) +variable muex equal -1.25-2.0*ln(density*1+1e-08) +fix ave all ave/time 10 100 1000 v_rho v_p v_muex v_n1 ave one file rho_vs_p.dat +variable rhoav equal f_ave[1] +variable pav equal f_ave[2] +variable muexav equal f_ave[3] +variable n1av equal f_ave[4] + +# output + +variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+${nugget}) +variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+1e-08) +variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+${nugget}) +variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+1e-08) +variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+${nugget}) +variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+1e-08) +compute_modify thermo_temp dynamic yes +thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav v_n1av +thermo 1000 + +# run + +run 10000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3 + ghost atom cutoff = 3.3 + binsize = 1.65, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 0.4477 | 0.4477 | 0.4477 Mbytes +Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav v_n1av + 0 0 0 0 -0 0 0 0 0 0 0 0 0 0 + 1000 2.4378552 1.9014939 -3.23439 3.6030066 0.544 68 0.073050445 0.070796636 0.11934255 0.52552 1.3006333 0.04152087 62.56 + 2000 1.9339159 1.0360287 -3.5001391 2.8594327 0.56 70 0.069588893 0.068587488 0.11319584 0.542 1.4012888 -0.020696665 64.56 + 3000 1.8891807 2.2857708 -3.3755633 2.7954769 0.592 74 0.068329031 0.067640916 0.11187803 0.53536 1.3380926 0.0062359288 64.21 + 4000 2.0436517 1.7600211 -3.4067452 3.0229014 0.576 72 0.067464211 0.067003868 0.11060324 0.54144 1.4484907 -0.016246603 64.75 + 5000 2.1512268 1.0811095 -3.2418366 3.1786785 0.536 67 0.066830654 0.066717982 0.1094094 0.54368 1.4962073 -0.025791643 65.04 + 6000 2.128931 1.5444487 -3.1904474 3.1450116 0.528 66 0.067479197 0.067193531 0.1104464 0.53112 1.4247377 0.019908014 63.01 + 7000 1.8194311 0.72981963 -3.6601329 2.6912418 0.576 72 0.068131849 0.067910074 0.11182024 0.51968 1.4517098 0.063444774 61.72 + 8000 1.947817 0.74570466 -3.0935809 2.8753489 0.504 63 0.068034071 0.067855883 0.11217045 0.53304 1.4924302 0.012298733 63.45 + 9000 1.8942389 1.3367401 -2.8925016 2.7962574 0.504 63 0.068117479 0.067943081 0.11236152 0.536 1.4091106 0.0011494886 63.73 + 10000 2.2092799 0.95517153 -2.9117781 3.2586879 0.48 60 0.068264792 0.068016591 0.11310789 0.52272 1.4774174 0.051284873 62.04 +Loop time of 29.2417 on 4 procs for 10000 steps with 60 atoms + +Performance: 147733.999 tau/day, 341.977 timesteps/s +96.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.11648 | 0.1221 | 0.13001 | 1.5 | 0.42 +Neigh | 0.34452 | 0.35618 | 0.36328 | 1.2 | 1.22 +Comm | 0.63561 | 0.65617 | 0.67542 | 1.8 | 2.24 +Output | 0.00056601 | 0.00069755 | 0.00074744 | 0.0 | 0.00 +Modify | 28.069 | 28.076 | 28.082 | 0.1 | 96.01 +Other | | 0.03094 | | | 0.11 + +Nlocal: 15 ave 16 max 14 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 437 ave 446 max 431 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Neighs: 529 ave 595 max 437 min +Histogram: 1 0 0 0 1 0 0 0 0 2 + +Total # of neighbors = 2116 +Ave neighs/atom = 35.2667 +Neighbor list builds = 10000 +Dangerous builds = 0 +Total wall time: 0:00:29 diff --git a/examples/gcmc/log.6Jul17.gcmc.co2.g++.1 b/examples/gcmc/log.6Jul17.gcmc.co2.g++.1 deleted file mode 100644 index f9e494c43f..0000000000 --- a/examples/gcmc/log.6Jul17.gcmc.co2.g++.1 +++ /dev/null @@ -1,180 +0,0 @@ -LAMMPS (6 Jul 2017) - using 1 OpenMP thread(s) per MPI task -# GCMC for CO2 molecular fluid, rigid/small/nvt dynamics -# Rigid CO2 TraPPE model -# [Potoff and J.I. Siepmann, Vapor-liquid equilibria of -# mixtures containing alkanes, carbon dioxide and -# nitrogen AIChE J., 47,1676-1682 (2001)]. - -# variables available on command line - -variable mu index -8.1 -variable disp index 0.5 -variable temp index 338.0 -variable lbox index 10.0 -variable spacing index 5.0 - -# global model settings - -units real -atom_style full -boundary p p p -pair_style lj/cut/coul/long 14 -pair_modify mix arithmetic tail yes -kspace_style ewald 0.0001 -bond_style harmonic -angle_style harmonic - -# box, start molecules on simple cubic lattice - -lattice sc ${spacing} -lattice sc 5.0 -Lattice spacing in x,y,z = 5 5 5 -region box block 0 ${lbox} 0 ${lbox} 0 ${lbox} units box -region box block 0 10.0 0 ${lbox} 0 ${lbox} units box -region box block 0 10.0 0 10.0 0 ${lbox} units box -region box block 0 10.0 0 10.0 0 10.0 units box -create_box 2 box bond/types 1 angle/types 1 extra/bond/per/atom 2 extra/angle/per/atom 1 extra/special/per/atom 2 -Created orthogonal box = (0 0 0) to (10 10 10) - 1 by 1 by 1 MPI processor grid -molecule co2mol CO2.txt -Read molecule co2mol: - 3 atoms with 2 types - 2 bonds with 1 types - 1 angles with 1 types - 0 dihedrals with 0 types - 0 impropers with 0 types -create_atoms 0 box mol co2mol 464563 units box -Created 24 atoms - -# rigid CO2 TraPPE model - -pair_coeff 1 1 0.053649 2.8 -pair_coeff 2 2 0.156973 3.05 -bond_coeff 1 0 1.16 -angle_coeff 1 0 180 - -# masses - -mass 1 12.0107 -mass 2 15.9994 - -# MD settings - -group co2 type 1 2 -24 atoms in group co2 -neighbor 2.0 bin -neigh_modify every 1 delay 10 check yes -velocity all create ${temp} 54654 -velocity all create 338.0 54654 -timestep 1.0 - -# rigid constraints with thermostat - -fix myrigidnvt all rigid/nvt/small molecule temp ${temp} ${temp} 100 mol co2mol -fix myrigidnvt all rigid/nvt/small molecule temp 338.0 ${temp} 100 mol co2mol -fix myrigidnvt all rigid/nvt/small molecule temp 338.0 338.0 100 mol co2mol -8 rigid bodies with 24 atoms - 1.16 = max distance from body owner to body atom -fix_modify myrigidnvt dynamic/dof no - -# gcmc - -variable tfac equal 5.0/3.0 # (3 trans + 2 rot)/(3 trans) -fix mygcmc all gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt -fix mygcmc all gcmc 100 100 0 0 54341 338.0 ${mu} ${disp} mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt -fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 ${disp} mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt -fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt -fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol co2mol tfac_insert 1.66666666666667 group co2 rigid myrigidnvt - -# output - -variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1) -variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1) -variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1) -variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1) -compute_modify thermo_temp dynamic/dof yes -thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc -thermo 1000 - -# run - -run 20000 -Ewald initialization ... -WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) - G vector (1/distance) = 0.164636 - estimated absolute RMS force accuracy = 0.0332064 - estimated relative force accuracy = 0.0001 - KSpace vectors: actual max1d max3d = 16 2 62 - kxmax kymax kzmax = 2 2 2 -WARNING: Fix gcmc using full_energy option (../fix_gcmc.cpp:445) -0 atoms in group FixGCMC:gcmc_exclusion_group:mygcmc -0 atoms in group FixGCMC:rotation_gas_atoms:mygcmc -WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (../neighbor.cpp:472) -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 16 - ghost atom cutoff = 16 - binsize = 8, bins = 2 2 2 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 15.62 | 15.62 | 15.62 Mbytes -Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc - 0 364.27579 4238.8631 -9.6809388 13.391989 0.5846359 24 0 0 0 0 -WARNING: Using kspace solver on system with no charge (../kspace.cpp:289) - 1000 420.43475 1722.4052 -9.6956123 15.456579 0.5846359 24 0.20879341 0.20713005 0 0 - 2000 302.29516 -547.83641 -22.017674 14.11699 0.73079488 30 0.1742478 0.1678018 0 0 - 3000 316.6934 -1080.2672 -8.2218891 10.069364 0.51155641 21 0.13544917 0.13720634 0 0 - 4000 246.81618 -679.83642 -14.577244 10.29997 0.65771539 27 0.1568939 0.15860229 0 0 - 5000 260.22849 -896.29914 -16.097593 10.859684 0.65771539 27 0.13138744 0.13547049 0 0 - 6000 291.70796 -1521.99 -22.303136 13.622574 0.73079488 30 0.12615476 0.12717694 0 0 - 7000 236.02638 -599.92186 -27.580831 13.367447 0.87695385 36 0.119703 0.12145398 0 0 - 8000 321.45341 688.10577 -10.09204 11.817696 0.5846359 24 0.10917411 0.11032646 0 0 - 9000 502.85382 -302.31056 -0.22330142 0.99927447 0.073079488 3 0.1254105 0.12905828 0 0 - 10000 249.98239 -510.0091 -32.815145 15.399767 0.95003334 39 0.1274504 0.12875623 0 0 - 11000 247.59424 -1129.0274 -25.320205 12.792544 0.80387436 33 0.11739076 0.11916784 0 0 - 12000 0 -20.39554 -0.14872889 -0 0 0 0.1254933 0.12920375 0 0 - 13000 1272.2738 -474.79484 -0.29450485 8.8489483 0.14615898 6 0.13767133 0.14112496 0 0 - 14000 516.54246 -36.296516 -5.0012009 11.291243 0.36539744 15 0.15632744 0.15955377 0 0 - 15000 307.09233 1951.9301 -14.820362 12.815375 0.65771539 27 0.15393544 0.15716192 0 0 - 16000 198.31989 -559.48443 -30.459487 11.231925 0.87695385 36 0.1482565 0.15025652 0 0 - 17000 246.99311 657.85683 -18.579206 11.53442 0.73079488 30 0.14143958 0.14375423 0 0 - 18000 467.13468 167.03738 -1.0945268 5.569759 0.21923846 9 0.13847359 0.14098533 0 0 - 19000 359.54027 -1413.5407 -12.156233 13.217895 0.5846359 24 0.15169146 0.15294205 0 0 - 20000 227.79597 -1204.5652 -23.24144 10.637925 0.73079488 30 0.14917199 0.15022946 0 0 -Loop time of 20.153 on 1 procs for 20000 steps with 30 atoms - -Performance: 85.744 ns/day, 0.280 hours/ns, 992.408 timesteps/s -99.3% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 2.5352 | 2.5352 | 2.5352 | 0.0 | 12.58 -Bond | 0.026112 | 0.026112 | 0.026112 | 0.0 | 0.13 -Kspace | 0.25 | 0.25 | 0.25 | 0.0 | 1.24 -Neigh | 0.10364 | 0.10364 | 0.10364 | 0.0 | 0.51 -Comm | 0.22907 | 0.22907 | 0.22907 | 0.0 | 1.14 -Output | 0.0013065 | 0.0013065 | 0.0013065 | 0.0 | 0.01 -Modify | 16.957 | 16.957 | 16.957 | 0.0 | 84.14 -Other | | 0.05061 | | | 0.25 - -Nlocal: 30 ave 30 max 30 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 2310 ave 2310 max 2310 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 7736 ave 7736 max 7736 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 7736 -Ave neighs/atom = 257.867 -Ave special neighs/atom = 2 -Neighbor list builds = 20349 -Dangerous builds = 0 - -Total wall time: 0:00:20 diff --git a/examples/gcmc/log.6Jul17.gcmc.co2.g++.4 b/examples/gcmc/log.6Jul17.gcmc.co2.g++.4 deleted file mode 100644 index 0df25430d2..0000000000 --- a/examples/gcmc/log.6Jul17.gcmc.co2.g++.4 +++ /dev/null @@ -1,180 +0,0 @@ -LAMMPS (6 Jul 2017) - using 1 OpenMP thread(s) per MPI task -# GCMC for CO2 molecular fluid, rigid/small/nvt dynamics -# Rigid CO2 TraPPE model -# [Potoff and J.I. Siepmann, Vapor-liquid equilibria of -# mixtures containing alkanes, carbon dioxide and -# nitrogen AIChE J., 47,1676-1682 (2001)]. - -# variables available on command line - -variable mu index -8.1 -variable disp index 0.5 -variable temp index 338.0 -variable lbox index 10.0 -variable spacing index 5.0 - -# global model settings - -units real -atom_style full -boundary p p p -pair_style lj/cut/coul/long 14 -pair_modify mix arithmetic tail yes -kspace_style ewald 0.0001 -bond_style harmonic -angle_style harmonic - -# box, start molecules on simple cubic lattice - -lattice sc ${spacing} -lattice sc 5.0 -Lattice spacing in x,y,z = 5 5 5 -region box block 0 ${lbox} 0 ${lbox} 0 ${lbox} units box -region box block 0 10.0 0 ${lbox} 0 ${lbox} units box -region box block 0 10.0 0 10.0 0 ${lbox} units box -region box block 0 10.0 0 10.0 0 10.0 units box -create_box 2 box bond/types 1 angle/types 1 extra/bond/per/atom 2 extra/angle/per/atom 1 extra/special/per/atom 2 -Created orthogonal box = (0 0 0) to (10 10 10) - 1 by 2 by 2 MPI processor grid -molecule co2mol CO2.txt -Read molecule co2mol: - 3 atoms with 2 types - 2 bonds with 1 types - 1 angles with 1 types - 0 dihedrals with 0 types - 0 impropers with 0 types -create_atoms 0 box mol co2mol 464563 units box -Created 24 atoms - -# rigid CO2 TraPPE model - -pair_coeff 1 1 0.053649 2.8 -pair_coeff 2 2 0.156973 3.05 -bond_coeff 1 0 1.16 -angle_coeff 1 0 180 - -# masses - -mass 1 12.0107 -mass 2 15.9994 - -# MD settings - -group co2 type 1 2 -24 atoms in group co2 -neighbor 2.0 bin -neigh_modify every 1 delay 10 check yes -velocity all create ${temp} 54654 -velocity all create 338.0 54654 -timestep 1.0 - -# rigid constraints with thermostat - -fix myrigidnvt all rigid/nvt/small molecule temp ${temp} ${temp} 100 mol co2mol -fix myrigidnvt all rigid/nvt/small molecule temp 338.0 ${temp} 100 mol co2mol -fix myrigidnvt all rigid/nvt/small molecule temp 338.0 338.0 100 mol co2mol -8 rigid bodies with 24 atoms - 1.16 = max distance from body owner to body atom -fix_modify myrigidnvt dynamic/dof no - -# gcmc - -variable tfac equal 5.0/3.0 # (3 trans + 2 rot)/(3 trans) -fix mygcmc all gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt -fix mygcmc all gcmc 100 100 0 0 54341 338.0 ${mu} ${disp} mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt -fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 ${disp} mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt -fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt -fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol co2mol tfac_insert 1.66666666666667 group co2 rigid myrigidnvt - -# output - -variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1) -variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1) -variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1) -variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1) -compute_modify thermo_temp dynamic/dof yes -thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc -thermo 1000 - -# run - -run 20000 -Ewald initialization ... -WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) - G vector (1/distance) = 0.164636 - estimated absolute RMS force accuracy = 0.0332064 - estimated relative force accuracy = 0.0001 - KSpace vectors: actual max1d max3d = 16 2 62 - kxmax kymax kzmax = 2 2 2 -WARNING: Fix gcmc using full_energy option (../fix_gcmc.cpp:445) -0 atoms in group FixGCMC:gcmc_exclusion_group:mygcmc -0 atoms in group FixGCMC:rotation_gas_atoms:mygcmc -WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (../neighbor.cpp:472) -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 16 - ghost atom cutoff = 16 - binsize = 8, bins = 2 2 2 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 15.41 | 15.41 | 15.41 Mbytes -Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc - 0 386.52184 23582.465 -3.2433417 14.209828 0.5846359 24 0 0 0 0 -WARNING: Using kspace solver on system with no charge (../kspace.cpp:289) - 1000 335.66829 -3.7743052 -4.6268612 7.3374649 0.36539744 15 0.20601899 0.20787963 0 0 - 2000 459.73529 238.91592 -0.42937831 5.4815343 0.21923846 9 0.30392058 0.30105616 0 0 - 3000 255.47773 -479.67802 -36.850434 15.738299 0.95003334 39 0.22220744 0.2197582 0 0 - 4000 182.70803 -1059.2262 -43.044833 12.163134 1.0231128 42 0.16781689 0.16716177 0 0 - 5000 234.00907 -1821.0444 -46.04795 15.578317 1.0231128 42 0.13498091 0.13704201 0 0 - 6000 163.42759 -774.67294 -49.686261 11.691518 1.0961923 45 0.11401677 0.11296973 0 0 - 7000 171.64616 -355.23516 -49.323434 12.27947 1.0961923 45 0.098302308 0.098552065 0 0 - 8000 251.29791 -905.47863 -37.841209 15.480807 0.95003334 39 0.086856972 0.08638658 0 0 - 9000 143.69498 -849.95393 -49.073188 10.279858 1.0961923 45 0.078261061 0.077955243 0 0 - 10000 239.35727 -1158.1879 -43.562047 15.934355 1.0231128 42 0.070789792 0.070807529 0 0 - 11000 169.51213 -1574.7885 -51.125228 12.126803 1.0961923 45 0.065008734 0.06498871 0 0 - 12000 181.39739 160.11631 -46.850937 12.977068 1.0961923 45 0.059648717 0.059514803 0 0 - 13000 164.14601 -1107.7629 -50.726722 11.742914 1.0961923 45 0.055207333 0.055097701 0 0 - 14000 287.26285 418.51463 -41.664766 19.123497 1.0231128 42 0.051346789 0.051222285 0 0 - 15000 256.94593 -532.36615 -41.651618 17.105257 1.0231128 42 0.047870301 0.047861685 0 0 - 16000 166.92132 151.15933 -39.957018 11.11219 1.0231128 42 0.045205599 0.045042211 0 0 - 17000 163.22452 -1299.8119 -42.677558 10.866089 1.0231128 42 0.043122086 0.042993687 0 0 - 18000 158.01154 475.77329 -48.803162 11.304057 1.0961923 45 0.041016683 0.040647229 0 0 - 19000 138.49297 -1585.1508 -47.517099 9.9077098 1.0961923 45 0.038929287 0.038436764 0 0 - 20000 173.84439 -1362.6301 -53.002743 12.436731 1.0961923 45 0.036973919 0.036523816 0 0 -Loop time of 31.8386 on 4 procs for 20000 steps with 45 atoms - -Performance: 54.274 ns/day, 0.442 hours/ns, 628.168 timesteps/s -98.5% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.1546 | 1.6687 | 2.1338 | 29.5 | 5.24 -Bond | 0.019769 | 0.020369 | 0.02132 | 0.4 | 0.06 -Kspace | 0.53392 | 0.99911 | 1.5116 | 37.8 | 3.14 -Neigh | 0.06737 | 0.067842 | 0.068412 | 0.2 | 0.21 -Comm | 1.9408 | 1.9582 | 1.9733 | 1.1 | 6.15 -Output | 0.0019503 | 0.0020472 | 0.0022476 | 0.3 | 0.01 -Modify | 26.974 | 26.99 | 27.001 | 0.2 | 84.77 -Other | | 0.1322 | | | 0.42 - -Nlocal: 11.25 ave 14 max 8 min -Histogram: 1 0 0 0 0 1 1 0 0 1 -Nghost: 2639.75 ave 2656 max 2617 min -Histogram: 1 0 0 0 0 0 2 0 0 1 -Neighs: 4320 ave 5824 max 2201 min -Histogram: 1 0 0 0 0 0 1 1 0 1 - -Total # of neighbors = 17280 -Ave neighs/atom = 384 -Ave special neighs/atom = 2 -Neighbor list builds = 20394 -Dangerous builds = 0 - -Total wall time: 0:00:31 diff --git a/examples/gcmc/log.6Jul17.gcmc.h2o.g++.1 b/examples/gcmc/log.6Jul17.gcmc.h2o.g++.1 deleted file mode 100644 index 3b1606e65d..0000000000 --- a/examples/gcmc/log.6Jul17.gcmc.h2o.g++.1 +++ /dev/null @@ -1,281 +0,0 @@ -LAMMPS (6 Jul 2017) - using 1 OpenMP thread(s) per MPI task -# fix gcmc example with fix shake - -# variables available on command line - -variable mu index -8.1 -variable disp index 0.5 -variable temp index 338.0 -variable lbox index 10.0 -variable spacing index 5.0 - -# global model settings - -units real -atom_style full -boundary p p p -pair_style lj/cut/coul/long 14 -pair_modify mix arithmetic tail yes -kspace_style ewald 0.0001 -bond_style harmonic -angle_style harmonic - -# box, start molecules on simple cubic lattice - -lattice sc ${spacing} -lattice sc 5.0 -Lattice spacing in x,y,z = 5 5 5 -region box block 0 ${lbox} 0 ${lbox} 0 ${lbox} units box -region box block 0 10.0 0 ${lbox} 0 ${lbox} units box -region box block 0 10.0 0 10.0 0 ${lbox} units box -region box block 0 10.0 0 10.0 0 10.0 units box -create_box 2 box bond/types 1 angle/types 1 extra/bond/per/atom 2 extra/angle/per/atom 1 extra/special/per/atom 2 -Created orthogonal box = (0 0 0) to (10 10 10) - 1 by 1 by 1 MPI processor grid - -# we can load multiple molecule templates, but don't have to use them all -molecule co2mol CO2.txt -Read molecule co2mol: - 3 atoms with 2 types - 2 bonds with 1 types - 1 angles with 1 types - 0 dihedrals with 0 types - 0 impropers with 0 types -molecule h2omol H2O.txt -Read molecule h2omol: - 3 atoms with 2 types - 2 bonds with 1 types - 1 angles with 1 types - 0 dihedrals with 0 types - 0 impropers with 0 types -create_atoms 0 box mol h2omol 464563 units box -Created 24 atoms - -# rigid SPC/E water model - -pair_coeff 1 1 0.15535 3.166 -pair_coeff * 2 0.0000 0.0000 - -bond_coeff 1 1000 1.0 -angle_coeff 1 100 109.47 - -# masses - -mass 1 15.9994 -mass 2 1.0 - -# MD settings - -group h2o type 1 2 -24 atoms in group h2o -neighbor 2.0 bin -neigh_modify every 1 delay 1 check yes -velocity all create ${temp} 54654 -velocity all create 338.0 54654 -timestep 1.0 - -minimize 0.0 0.0 100 1000 -WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) -Ewald initialization ... -WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) - G vector (1/distance) = 0.170448 - estimated absolute RMS force accuracy = 0.0332064 - estimated relative force accuracy = 0.0001 - KSpace vectors: actual max1d max3d = 16 2 62 - kxmax kymax kzmax = 2 2 2 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 16 - ghost atom cutoff = 16 - binsize = 8, bins = 2 2 2 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 11.88 | 11.88 | 11.88 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 338 -4.1890564 9.2628112e-06 18.98377 739.06991 - 100 338 -30.182886 0.85607237 -6.1539961 -2535.3207 -Loop time of 0.0525794 on 1 procs for 100 steps with 24 atoms - -99.4% CPU use with 1 MPI tasks x 1 OpenMP threads - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - -4.18904713252 -28.9258064504 -29.3268133965 - Force two-norm initial, final = 18.0027 42.4511 - Force max component initial, final = 5.8993 16.0523 - Final line search alpha, max atom move = 0.00353207 0.056698 - Iterations, force evaluations = 100 238 - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.044199 | 0.044199 | 0.044199 | 0.0 | 84.06 -Bond | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.93 -Kspace | 0.0031631 | 0.0031631 | 0.0031631 | 0.0 | 6.02 -Neigh | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.88 -Comm | 0.0034101 | 0.0034101 | 0.0034101 | 0.0 | 6.49 -Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.04 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0.0008333 | | | 1.58 - -Nlocal: 24 ave 24 max 24 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 2047 ave 2047 max 2047 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 4936 ave 4936 max 4936 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 4936 -Ave neighs/atom = 205.667 -Ave special neighs/atom = 2 -Neighbor list builds = 2 -Dangerous builds = 0 -reset_timestep 0 -# rigid constraints with thermostat - -fix mynvt all nvt temp ${temp} ${temp} 100 -fix mynvt all nvt temp 338.0 ${temp} 100 -fix mynvt all nvt temp 338.0 338.0 100 -fix wshake all shake 0.0001 50 0 b 1 a 1 mol h2omol - 0 = # of size 2 clusters - 0 = # of size 3 clusters - 0 = # of size 4 clusters - 8 = # of frozen angles -# gcmc - - - -run 1000 -Ewald initialization ... -WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) - G vector (1/distance) = 0.170448 - estimated absolute RMS force accuracy = 0.0332064 - estimated relative force accuracy = 0.0001 - KSpace vectors: actual max1d max3d = 16 2 62 - kxmax kymax kzmax = 2 2 2 -Per MPI rank memory allocation (min/avg/max) = 11.63 | 11.63 | 11.63 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 518.26667 -30.182886 0 -7.0100684 993.1985 - 1000 326.9865 -62.258445 0 -47.638175 -5.3440813 -Loop time of 0.14263 on 1 procs for 1000 steps with 24 atoms - -Performance: 605.764 ns/day, 0.040 hours/ns, 7011.155 timesteps/s -99.5% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.10849 | 0.10849 | 0.10849 | 0.0 | 76.07 -Bond | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.11 -Kspace | 0.01205 | 0.01205 | 0.01205 | 0.0 | 8.45 -Neigh | 0.0046577 | 0.0046577 | 0.0046577 | 0.0 | 3.27 -Comm | 0.011531 | 0.011531 | 0.011531 | 0.0 | 8.08 -Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.01 -Modify | 0.0037699 | 0.0037699 | 0.0037699 | 0.0 | 2.64 -Other | | 0.001957 | | | 1.37 - -Nlocal: 24 ave 24 max 24 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1660 ave 1660 max 1660 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 5112 ave 5112 max 5112 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 5112 -Ave neighs/atom = 213 -Ave special neighs/atom = 2 -Neighbor list builds = 25 -Dangerous builds = 0 - -variable tfac equal 5.0/3.0 # (3 trans + 2 rot)/(3 trans) -fix mygcmc all gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol h2omol tfac_insert ${tfac} group h2o shake wshake -fix mygcmc all gcmc 100 100 0 0 54341 338.0 ${mu} ${disp} mol h2omol tfac_insert ${tfac} group h2o shake wshake -fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 ${disp} mol h2omol tfac_insert ${tfac} group h2o shake wshake -fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol h2omol tfac_insert ${tfac} group h2o shake wshake -fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol h2omol tfac_insert 1.66666666666667 group h2o shake wshake - -# output - -variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1) -variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1) -variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1) -variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1) -compute_modify thermo_temp dynamic/dof yes -thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc -thermo 1000 - -# run - -run 20000 -Ewald initialization ... -WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) - G vector (1/distance) = 0.170448 - estimated absolute RMS force accuracy = 0.0332064 - estimated relative force accuracy = 0.0001 - KSpace vectors: actual max1d max3d = 16 2 62 - kxmax kymax kzmax = 2 2 2 -WARNING: Fix gcmc using full_energy option (../fix_gcmc.cpp:445) -0 atoms in group FixGCMC:gcmc_exclusion_group:mygcmc -0 atoms in group FixGCMC:rotation_gas_atoms:mygcmc -WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (../neighbor.cpp:472) -Per MPI rank memory allocation (min/avg/max) = 11.63 | 11.63 | 11.63 Mbytes -Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc - 1000 326.9865 -4.3509713 -62.258445 14.62027 0.23910963 24 0 0 0 0 - 2000 116.99793 -5344.1527 -286.61595 17.088682 0.74721761 75 0.048183096 0.013941446 0 0 - 3000 106.86746 -3920.4926 -361.60598 18.794545 0.89666113 90 0.035637919 0.012768883 0 0 - 4000 75.002668 540.46846 -414.8511 14.531966 0.98632724 99 0.025963651 0.0093451705 0 0 - 5000 79.924788 -2131.1173 -437.21216 15.962121 1.0162159 102 0.019879728 0.0070418993 0 0 - 6000 95.552773 -3647.0233 -438.24276 19.083253 1.0162159 102 0.015753613 0.0056885133 0 0 - 7000 79.501736 -2071.5369 -440.77351 15.877631 1.0162159 102 0.01326216 0.0046915318 0 0 - 8000 62.567091 -3102.9616 -442.21884 12.495541 1.0162159 102 0.011305503 0.0040437885 0 0 - 9000 68.324047 -3812.7866 -440.46835 13.645287 1.0162159 102 0.0099549538 0.0035157329 0 0 - 10000 83.857631 -2158.2659 -444.8183 16.747566 1.0162159 102 0.0088200922 0.0031354281 0 0 - 11000 68.350984 -2084.0789 -440.14081 13.650667 1.0162159 102 0.0081331455 0.0030247424 0 0 - 12000 76.867315 -1585.6723 -443.36199 15.3515 1.0162159 102 0.0073845932 0.0027532534 0 0 - 13000 59.74266 -2211.0211 -446.07791 11.931462 1.0162159 102 0.0067756276 0.0025213898 0 0 - 14000 81.154979 -907.0176 -441.53368 16.207808 1.0162159 102 0.0062527642 0.0023280719 0 0 - 15000 66.814346 -2804.5134 -455.80704 13.7421 1.0461046 105 0.0059590528 0.0021576214 0 0 - 16000 71.42983 -3930.4004 -458.43218 14.691394 1.0461046 105 0.0055547473 0.0020163729 0 0 - 17000 89.624855 -3569.8136 -455.18164 18.433672 1.0461046 105 0.0052173265 0.0018867687 0 0 - 18000 63.519962 -1882.8157 -456.58939 13.064525 1.0461046 105 0.0049082049 0.0017765986 0 0 - 19000 71.872698 -2243.5046 -454.93359 14.782481 1.0461046 105 0.0046439115 0.0016748361 0 0 - 20000 73.660765 -2285.3173 -476.35473 15.589381 1.0759934 108 0.0045124933 0.0015837653 0 0 - 21000 95.675868 987.92089 -475.46736 20.248603 1.0759934 108 0.004285814 0.0015049513 0 0 -Loop time of 226.155 on 1 procs for 20000 steps with 108 atoms - -Performance: 7.641 ns/day, 3.141 hours/ns, 88.435 timesteps/s -99.2% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 38.053 | 38.053 | 38.053 | 0.0 | 16.83 -Bond | 0.089673 | 0.089673 | 0.089673 | 0.0 | 0.04 -Kspace | 0.92778 | 0.92778 | 0.92778 | 0.0 | 0.41 -Neigh | 1.2619 | 1.2619 | 1.2619 | 0.0 | 0.56 -Comm | 0.97483 | 0.97483 | 0.97483 | 0.0 | 0.43 -Output | 0.0013306 | 0.0013306 | 0.0013306 | 0.0 | 0.00 -Modify | 184.68 | 184.68 | 184.68 | 0.0 | 81.66 -Other | | 0.171 | | | 0.08 - -Nlocal: 108 ave 108 max 108 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 7850 ave 7850 max 7850 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 99828 ave 99828 max 99828 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 99828 -Ave neighs/atom = 924.333 -Ave special neighs/atom = 2 -Neighbor list builds = 20439 -Dangerous builds = 0 - -Total wall time: 0:03:46 diff --git a/examples/gcmc/log.6Jul17.gcmc.h2o.g++.4 b/examples/gcmc/log.6Jul17.gcmc.h2o.g++.4 deleted file mode 100644 index c04b25f45e..0000000000 --- a/examples/gcmc/log.6Jul17.gcmc.h2o.g++.4 +++ /dev/null @@ -1,281 +0,0 @@ -LAMMPS (6 Jul 2017) - using 1 OpenMP thread(s) per MPI task -# fix gcmc example with fix shake - -# variables available on command line - -variable mu index -8.1 -variable disp index 0.5 -variable temp index 338.0 -variable lbox index 10.0 -variable spacing index 5.0 - -# global model settings - -units real -atom_style full -boundary p p p -pair_style lj/cut/coul/long 14 -pair_modify mix arithmetic tail yes -kspace_style ewald 0.0001 -bond_style harmonic -angle_style harmonic - -# box, start molecules on simple cubic lattice - -lattice sc ${spacing} -lattice sc 5.0 -Lattice spacing in x,y,z = 5 5 5 -region box block 0 ${lbox} 0 ${lbox} 0 ${lbox} units box -region box block 0 10.0 0 ${lbox} 0 ${lbox} units box -region box block 0 10.0 0 10.0 0 ${lbox} units box -region box block 0 10.0 0 10.0 0 10.0 units box -create_box 2 box bond/types 1 angle/types 1 extra/bond/per/atom 2 extra/angle/per/atom 1 extra/special/per/atom 2 -Created orthogonal box = (0 0 0) to (10 10 10) - 1 by 2 by 2 MPI processor grid - -# we can load multiple molecule templates, but don't have to use them all -molecule co2mol CO2.txt -Read molecule co2mol: - 3 atoms with 2 types - 2 bonds with 1 types - 1 angles with 1 types - 0 dihedrals with 0 types - 0 impropers with 0 types -molecule h2omol H2O.txt -Read molecule h2omol: - 3 atoms with 2 types - 2 bonds with 1 types - 1 angles with 1 types - 0 dihedrals with 0 types - 0 impropers with 0 types -create_atoms 0 box mol h2omol 464563 units box -Created 24 atoms - -# rigid SPC/E water model - -pair_coeff 1 1 0.15535 3.166 -pair_coeff * 2 0.0000 0.0000 - -bond_coeff 1 1000 1.0 -angle_coeff 1 100 109.47 - -# masses - -mass 1 15.9994 -mass 2 1.0 - -# MD settings - -group h2o type 1 2 -24 atoms in group h2o -neighbor 2.0 bin -neigh_modify every 1 delay 1 check yes -velocity all create ${temp} 54654 -velocity all create 338.0 54654 -timestep 1.0 - -minimize 0.0 0.0 100 1000 -WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) -Ewald initialization ... -WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) - G vector (1/distance) = 0.170448 - estimated absolute RMS force accuracy = 0.0332064 - estimated relative force accuracy = 0.0001 - KSpace vectors: actual max1d max3d = 16 2 62 - kxmax kymax kzmax = 2 2 2 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 16 - ghost atom cutoff = 16 - binsize = 8, bins = 2 2 2 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 11.85 | 11.85 | 11.85 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 338 -4.9610706 9.2628112e-06 18.211756 730.90791 - 100 338 -15.742442 0.14954269 7.579918 -637.49568 -Loop time of 0.0828406 on 4 procs for 100 steps with 24 atoms - -98.7% CPU use with 4 MPI tasks x 1 OpenMP threads - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - -4.96106135393 -15.5388622715 -15.592899346 - Force two-norm initial, final = 15.474 18.1478 - Force max component initial, final = 5.80042 7.56514 - Final line search alpha, max atom move = 0.00151131 0.0114333 - Iterations, force evaluations = 100 328 - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.012844 | 0.025471 | 0.047008 | 8.1 | 30.75 -Bond | 0.00038934 | 0.00046468 | 0.00054336 | 0.0 | 0.56 -Kspace | 0.0061138 | 0.027556 | 0.04014 | 7.8 | 33.26 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.023276 | 0.023636 | 0.023804 | 0.1 | 28.53 -Output | 3.171e-05 | 3.3557e-05 | 3.8147e-05 | 0.0 | 0.04 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0.00568 | | | 6.86 - -Nlocal: 6 ave 8 max 3 min -Histogram: 1 0 0 0 1 0 0 0 0 2 -Nghost: 1722 ave 1725 max 1720 min -Histogram: 2 0 0 0 0 0 1 0 0 1 -Neighs: 1256.75 ave 2101 max 667 min -Histogram: 1 0 1 0 1 0 0 0 0 1 - -Total # of neighbors = 5027 -Ave neighs/atom = 209.458 -Ave special neighs/atom = 2 -Neighbor list builds = 0 -Dangerous builds = 0 -reset_timestep 0 -# rigid constraints with thermostat - -fix mynvt all nvt temp ${temp} ${temp} 100 -fix mynvt all nvt temp 338.0 ${temp} 100 -fix mynvt all nvt temp 338.0 338.0 100 -fix wshake all shake 0.0001 50 0 b 1 a 1 mol h2omol - 0 = # of size 2 clusters - 0 = # of size 3 clusters - 0 = # of size 4 clusters - 8 = # of frozen angles -# gcmc - - - -run 1000 -Ewald initialization ... -WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) - G vector (1/distance) = 0.170448 - estimated absolute RMS force accuracy = 0.0332064 - estimated relative force accuracy = 0.0001 - KSpace vectors: actual max1d max3d = 16 2 62 - kxmax kymax kzmax = 2 2 2 -Per MPI rank memory allocation (min/avg/max) = 11.6 | 11.6 | 11.6 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 518.26667 -15.742442 0 7.4303753 -613.0781 - 1000 369.81793 -54.202686 0 -37.667331 294.98823 -Loop time of 0.199641 on 4 procs for 1000 steps with 24 atoms - -Performance: 432.777 ns/day, 0.055 hours/ns, 5008.996 timesteps/s -98.5% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.017161 | 0.034988 | 0.05833 | 8.0 | 17.53 -Bond | 0.00017357 | 0.00021374 | 0.00027347 | 0.0 | 0.11 -Kspace | 0.018025 | 0.044624 | 0.065613 | 8.4 | 22.35 -Neigh | 0.0029755 | 0.0033154 | 0.0036366 | 0.6 | 1.66 -Comm | 0.059933 | 0.06537 | 0.070709 | 1.5 | 32.74 -Output | 3.4571e-05 | 3.6657e-05 | 4.22e-05 | 0.0 | 0.02 -Modify | 0.043458 | 0.045628 | 0.04767 | 0.9 | 22.86 -Other | | 0.005465 | | | 2.74 - -Nlocal: 6 ave 8 max 3 min -Histogram: 1 0 0 0 0 0 1 0 1 1 -Nghost: 1331.5 ave 1369 max 1290 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Neighs: 1259.75 ave 1642 max 428 min -Histogram: 1 0 0 0 0 0 0 1 0 2 - -Total # of neighbors = 5039 -Ave neighs/atom = 209.958 -Ave special neighs/atom = 2 -Neighbor list builds = 27 -Dangerous builds = 0 - -variable tfac equal 5.0/3.0 # (3 trans + 2 rot)/(3 trans) -fix mygcmc all gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol h2omol tfac_insert ${tfac} group h2o shake wshake -fix mygcmc all gcmc 100 100 0 0 54341 338.0 ${mu} ${disp} mol h2omol tfac_insert ${tfac} group h2o shake wshake -fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 ${disp} mol h2omol tfac_insert ${tfac} group h2o shake wshake -fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol h2omol tfac_insert ${tfac} group h2o shake wshake -fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol h2omol tfac_insert 1.66666666666667 group h2o shake wshake - -# output - -variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1) -variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1) -variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1) -variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1) -compute_modify thermo_temp dynamic/dof yes -thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc -thermo 1000 - -# run - -run 20000 -Ewald initialization ... -WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) - G vector (1/distance) = 0.170448 - estimated absolute RMS force accuracy = 0.0332064 - estimated relative force accuracy = 0.0001 - KSpace vectors: actual max1d max3d = 16 2 62 - kxmax kymax kzmax = 2 2 2 -WARNING: Fix gcmc using full_energy option (../fix_gcmc.cpp:445) -0 atoms in group FixGCMC:gcmc_exclusion_group:mygcmc -0 atoms in group FixGCMC:rotation_gas_atoms:mygcmc -WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (../neighbor.cpp:472) -Per MPI rank memory allocation (min/avg/max) = 11.6 | 11.6 | 11.6 Mbytes -Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc - 1000 369.81793 295.32434 -54.202686 16.535355 0.23910963 24 0 0 0 0 - 2000 84.544466 -2810.9047 -344.81664 14.364627 0.86677242 87 0.052198354 0.0099581757 0 0 - 3000 75.188527 -3688.256 -425.02228 14.567977 0.98632724 99 0.030546787 0.0049111089 0 0 - 4000 75.019396 -5669.3063 -427.69454 14.535207 0.98632724 99 0.019972039 0.0033375609 0 0 - 5000 90.415371 -2141.7596 -434.65925 17.518218 0.98632724 99 0.014909796 0.002514964 0 0 - 6000 78.212628 -943.75125 -428.80584 15.153904 0.98632724 99 0.01181521 0.0020316119 0 0 - 7000 71.754139 -2028.5122 -435.2139 13.902555 0.98632724 99 0.0099466198 0.0016755471 0 0 - 8000 84.446231 -1969.1657 -428.27313 16.361681 0.98632724 99 0.0084791272 0.0014442102 0 0 - 9000 70.952348 -2476.9812 -446.33824 14.170197 1.0162159 102 0.0077150892 0.0012556189 0 0 - 10000 71.418543 -1875.7083 -443.7214 14.263302 1.0162159 102 0.0068355714 0.0011197957 0 0 - 11000 86.094994 -4508.7581 -444.82687 17.194399 1.0162159 102 0.0061494515 0.0010082475 0 0 - 12000 81.906091 -1547.8105 -442.36719 16.357815 1.0162159 102 0.0055834729 0.00091775114 0 0 - 13000 57.221548 -4607.6222 -448.30939 11.42796 1.0162159 102 0.0051230355 0.00084046326 0 0 - 14000 61.288344 -2518.1779 -445.70636 12.240157 1.0162159 102 0.0047276997 0.00077602396 0 0 - 15000 85.787669 -2407.7111 -443.3834 17.133022 1.0162159 102 0.0043983485 0.00071920715 0 0 - 16000 74.845939 -3288.3403 -445.8247 14.947802 1.0162159 102 0.0042321884 0.00080654918 0 0 - 17000 73.835431 -1926.9566 -445.67476 14.745989 1.0162159 102 0.0039751059 0.00075470749 0 0 - 18000 72.634985 -3997.552 -447.2351 14.506243 1.0162159 102 0.0037395847 0.00071063946 0 0 - 19000 96.776472 -714.44132 -453.65552 19.904587 1.0461046 105 0.0036487876 0.00066993446 0 0 - 20000 75.470786 183.16972 -464.04688 15.522521 1.0461046 105 0.0034630763 0.00063350614 0 0 - 21000 65.658309 -773.41266 -466.27068 13.504331 1.0461046 105 0.003289113 0.00060198052 0 0 -Loop time of 93.8859 on 4 procs for 20000 steps with 105 atoms - -Performance: 18.405 ns/day, 1.304 hours/ns, 213.024 timesteps/s -98.8% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 6.7882 | 10.264 | 14.758 | 93.2 | 10.93 -Bond | 0.028286 | 0.034218 | 0.039038 | 2.5 | 0.04 -Kspace | 0.57255 | 5.2227 | 8.8493 | 133.8 | 5.56 -Neigh | 0.3635 | 0.36915 | 0.37473 | 0.9 | 0.39 -Comm | 2.9961 | 3.2542 | 3.509 | 11.4 | 3.47 -Output | 0.0011675 | 0.0012342 | 0.001375 | 0.2 | 0.00 -Modify | 74.428 | 74.499 | 74.571 | 0.7 | 79.35 -Other | | 0.2411 | | | 0.26 - -Nlocal: 26.25 ave 31 max 22 min -Histogram: 1 0 1 0 0 0 1 0 0 1 -Nghost: 6049.25 ave 6133 max 5962 min -Histogram: 1 0 0 0 1 0 1 0 0 1 -Neighs: 23613 ave 35083 max 14025 min -Histogram: 1 0 0 1 1 0 0 0 0 1 - -Total # of neighbors = 94452 -Ave neighs/atom = 899.543 -Ave special neighs/atom = 2 -Neighbor list builds = 20428 -Dangerous builds = 0 - -Total wall time: 0:01:34 diff --git a/examples/gcmc/log.6Jul17.gcmc.lj.g++.1 b/examples/gcmc/log.6Jul17.gcmc.lj.g++.1 deleted file mode 100644 index 69fc2ede1c..0000000000 --- a/examples/gcmc/log.6Jul17.gcmc.lj.g++.1 +++ /dev/null @@ -1,128 +0,0 @@ -LAMMPS (6 Jul 2017) - using 1 OpenMP thread(s) per MPI task -# GCMC for LJ simple fluid, no dynamics -# T = 2.0 -# rho ~ 0.5 -# p ~ 1.5 -# mu_ex ~ 0.0 -# comparable to Frenkel and Smit GCMC Case Study, Figure 5.8 - -# variables modifiable using -var command line switch - -variable mu index -1.25 -variable temp index 2.0 -variable disp index 1.0 -variable lbox index 5.0 - -# global model settings - -units lj -atom_style atomic -pair_style lj/cut 3.0 -pair_modify tail no # turn of to avoid triggering full_energy - -# box - -region box block 0 ${lbox} 0 ${lbox} 0 ${lbox} -region box block 0 5.0 0 ${lbox} 0 ${lbox} -region box block 0 5.0 0 5.0 0 ${lbox} -region box block 0 5.0 0 5.0 0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (5 5 5) - 1 by 1 by 1 MPI processor grid - -# lj parameters - -pair_coeff * * 1.0 1.0 -mass * 1.0 - -# gcmc - -fix mygcmc all gcmc 1 100 100 1 29494 ${temp} ${mu} ${disp} -fix mygcmc all gcmc 1 100 100 1 29494 2.0 ${mu} ${disp} -fix mygcmc all gcmc 1 100 100 1 29494 2.0 -1.25 ${disp} -fix mygcmc all gcmc 1 100 100 1 29494 2.0 -1.25 1.0 - -# averaging - -variable rho equal density -variable p equal press -variable nugget equal 1.0e-8 -variable lambda equal 1.0 -variable muex equal ${mu}-${temp}*ln(density*${lambda}+${nugget}) -variable muex equal -1.25-${temp}*ln(density*${lambda}+${nugget}) -variable muex equal -1.25-2.0*ln(density*${lambda}+${nugget}) -variable muex equal -1.25-2.0*ln(density*1+${nugget}) -variable muex equal -1.25-2.0*ln(density*1+1e-08) -fix ave all ave/time 10 100 1000 v_rho v_p v_muex ave one file rho_vs_p.dat -variable rhoav equal f_ave[1] -variable pav equal f_ave[2] -variable muexav equal f_ave[3] - -# output - -variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+${nugget}) -variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+1e-08) -variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+${nugget}) -variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+1e-08) -variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+${nugget}) -variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+1e-08) -compute_modify thermo_temp dynamic yes -thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav -thermo 1000 - -# run - -run 10000 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 3.3 - ghost atom cutoff = 3.3 - binsize = 1.65, bins = 4 4 4 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 0.433 | 0.433 | 0.433 Mbytes -Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav - 0 0 0 0 -0 0 0 0 0 0 0 0 0 - 1000 2.4038954 2.1735585 -2.7041368 3.5476844 0.496 62 0.064790036 0.06313096 0.1081294 0.54304 1.4513524 -0.025479219 - 2000 2.0461168 1.1913842 -2.9880181 3.0212194 0.512 64 0.067416408 0.066335853 0.11306166 0.52736 1.3274665 0.034690004 - 3000 1.7930436 1.3788681 -3.2212667 2.6505861 0.552 69 0.067733191 0.066877836 0.1133516 0.5344 1.3834744 0.0070582537 - 4000 1.981449 1.2541054 -2.8222868 2.9217977 0.472 59 0.068546991 0.067856412 0.11442807 0.52504 1.3815629 0.043309657 - 5000 2.0946818 1.0701629 -3.5213291 3.0977688 0.568 71 0.06813743 0.067567891 0.11342906 0.53824 1.4049567 -0.0054539777 - 6000 1.9793484 0.68224187 -3.410211 2.9247088 0.536 67 0.067797628 0.067420108 0.11295333 0.5384 1.401683 -0.0066894359 - 7000 2.1885798 1.6745012 -3.185499 3.2345922 0.544 68 0.068630201 0.068261832 0.11403705 0.5244 1.449239 0.045987399 - 8000 2.2175324 1.5897263 -3.078898 3.2759002 0.528 66 0.068180395 0.067899629 0.11332691 0.53928 1.5488388 -0.01075766 - 9000 1.8610779 1.0396231 -2.923262 2.7465908 0.496 62 0.068346453 0.068028117 0.1134132 0.52912 1.4352871 0.027082544 - 10000 2.1079271 1.1746643 -2.9112062 3.1091925 0.48 60 0.068352878 0.068054948 0.11335434 0.5316 1.4462327 0.018503094 -Loop time of 20.6892 on 1 procs for 10000 steps with 60 atoms - -Performance: 208804.611 tau/day, 483.344 timesteps/s -99.4% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.47227 | 0.47227 | 0.47227 | 0.0 | 2.28 -Neigh | 1.1729 | 1.1729 | 1.1729 | 0.0 | 5.67 -Comm | 0.17133 | 0.17133 | 0.17133 | 0.0 | 0.83 -Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.00 -Modify | 18.852 | 18.852 | 18.852 | 0.0 | 91.12 -Other | | 0.02063 | | | 0.10 - -Nlocal: 60 ave 60 max 60 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 663 ave 663 max 663 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 2133 ave 2133 max 2133 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 2133 -Ave neighs/atom = 35.55 -Neighbor list builds = 10000 -Dangerous builds = 0 -Total wall time: 0:00:20 diff --git a/examples/gcmc/log.6Jul17.gcmc.lj.g++.4 b/examples/gcmc/log.6Jul17.gcmc.lj.g++.4 deleted file mode 100644 index 6bd3b3189c..0000000000 --- a/examples/gcmc/log.6Jul17.gcmc.lj.g++.4 +++ /dev/null @@ -1,128 +0,0 @@ -LAMMPS (6 Jul 2017) - using 1 OpenMP thread(s) per MPI task -# GCMC for LJ simple fluid, no dynamics -# T = 2.0 -# rho ~ 0.5 -# p ~ 1.5 -# mu_ex ~ 0.0 -# comparable to Frenkel and Smit GCMC Case Study, Figure 5.8 - -# variables modifiable using -var command line switch - -variable mu index -1.25 -variable temp index 2.0 -variable disp index 1.0 -variable lbox index 5.0 - -# global model settings - -units lj -atom_style atomic -pair_style lj/cut 3.0 -pair_modify tail no # turn of to avoid triggering full_energy - -# box - -region box block 0 ${lbox} 0 ${lbox} 0 ${lbox} -region box block 0 5.0 0 ${lbox} 0 ${lbox} -region box block 0 5.0 0 5.0 0 ${lbox} -region box block 0 5.0 0 5.0 0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (5 5 5) - 1 by 2 by 2 MPI processor grid - -# lj parameters - -pair_coeff * * 1.0 1.0 -mass * 1.0 - -# gcmc - -fix mygcmc all gcmc 1 100 100 1 29494 ${temp} ${mu} ${disp} -fix mygcmc all gcmc 1 100 100 1 29494 2.0 ${mu} ${disp} -fix mygcmc all gcmc 1 100 100 1 29494 2.0 -1.25 ${disp} -fix mygcmc all gcmc 1 100 100 1 29494 2.0 -1.25 1.0 - -# averaging - -variable rho equal density -variable p equal press -variable nugget equal 1.0e-8 -variable lambda equal 1.0 -variable muex equal ${mu}-${temp}*ln(density*${lambda}+${nugget}) -variable muex equal -1.25-${temp}*ln(density*${lambda}+${nugget}) -variable muex equal -1.25-2.0*ln(density*${lambda}+${nugget}) -variable muex equal -1.25-2.0*ln(density*1+${nugget}) -variable muex equal -1.25-2.0*ln(density*1+1e-08) -fix ave all ave/time 10 100 1000 v_rho v_p v_muex ave one file rho_vs_p.dat -variable rhoav equal f_ave[1] -variable pav equal f_ave[2] -variable muexav equal f_ave[3] - -# output - -variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+${nugget}) -variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+1e-08) -variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+${nugget}) -variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+1e-08) -variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+${nugget}) -variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+1e-08) -compute_modify thermo_temp dynamic yes -thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav -thermo 1000 - -# run - -run 10000 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 3.3 - ghost atom cutoff = 3.3 - binsize = 1.65, bins = 4 4 4 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 0.4477 | 0.4477 | 0.4477 Mbytes -Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav - 0 0 0 0 -0 0 0 0 0 0 0 0 0 - 1000 1.956397 1.7699101 -2.7889468 2.8864874 0.488 61 0.068894746 0.067229075 0.1141726 0.53288 1.3832798 0.013392866 - 2000 2.040943 0.56060899 -2.8001647 3.0077055 0.456 57 0.069858594 0.068831934 0.11629114 0.5232 1.3587174 0.049995794 - 3000 2.0004866 1.5736515 -3.3098044 2.9572411 0.552 69 0.069594029 0.068727791 0.11592543 0.53096 1.4129434 0.020022578 - 4000 2.1127942 2.642809 -2.8865084 3.1211733 0.528 66 0.070268697 0.069533235 0.11693806 0.52424 1.3444615 0.046884078 - 5000 2.3663648 1.354269 -3.1917346 3.4957662 0.528 66 0.070519633 0.069960064 0.11710321 0.52688 1.3595814 0.036270867 - 6000 1.9224136 0.82756699 -3.1965 2.839257 0.52 65 0.06985018 0.069474645 0.11628632 0.536 1.47062 0.00141549 - 7000 2.0266192 1.5593811 -2.9972341 2.9931606 0.52 65 0.070244693 0.069880791 0.11666541 0.52528 1.3246332 0.040754793 - 8000 1.7790467 1.8680568 -2.8028819 2.6275151 0.52 65 0.070454494 0.070172368 0.11736806 0.524 1.4213649 0.047985191 - 9000 1.7968847 1.3195587 -3.261001 2.6550983 0.536 67 0.069952011 0.069618327 0.11650087 0.53904 1.4624201 -0.01069837 - 10000 2.1566109 1.1015729 -3.4999837 3.1880335 0.552 69 0.069603309 0.069284134 0.11625548 0.53128 1.3587249 0.02075238 -Loop time of 24.9916 on 4 procs for 10000 steps with 69 atoms - -Performance: 172857.936 tau/day, 400.134 timesteps/s -98.2% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.11696 | 0.12516 | 0.1321 | 1.7 | 0.50 -Neigh | 0.34874 | 0.35644 | 0.36545 | 1.2 | 1.43 -Comm | 0.48531 | 0.51366 | 0.54755 | 3.8 | 2.06 -Output | 0.0005362 | 0.00069767 | 0.00076008 | 0.0 | 0.00 -Modify | 23.956 | 23.972 | 23.988 | 0.3 | 95.92 -Other | | 0.02376 | | | 0.10 - -Nlocal: 17.25 ave 23 max 10 min -Histogram: 1 0 0 0 0 0 2 0 0 1 -Nghost: 506.5 ave 519 max 490 min -Histogram: 1 0 1 0 0 0 0 0 0 2 -Neighs: 705.75 ave 998 max 369 min -Histogram: 1 0 0 0 0 1 1 0 0 1 - -Total # of neighbors = 2823 -Ave neighs/atom = 40.913 -Neighbor list builds = 10000 -Dangerous builds = 0 -Total wall time: 0:00:24 diff --git a/examples/latte/latte.in b/examples/latte/latte.in index 7df354a742..b8b214b78b 100644 --- a/examples/latte/latte.in +++ b/examples/latte/latte.in @@ -12,7 +12,7 @@ CONTROL{ xControl= 1 BASISTYPE= NONORTHO COORDSFILE= "./coords.dat" - PARAMPATH= "/home/user/LATTE/TBparam" + PARAMPATH= "./TBparam" KBT= 0.0 ENTROPYKIND= 1 PPOTON= 1 diff --git a/examples/python/README.fix_python_move b/examples/python/README.fix_python_move new file mode 100644 index 0000000000..95730d327c --- /dev/null +++ b/examples/python/README.fix_python_move @@ -0,0 +1,16 @@ +This folder contains several LAMMPS input scripts and a python module +file py_nve.py to demonstrate the use of the fix style python/move +to reimplement NVE using Python. + +in.fix_python_move_nve_melt: +This is a version of the melt example which replaces the default NVE integrator +with a Python implementation. Fix python/move is used to create an +instance of the py_nve.NVE class which implements the required interface. +It demonstrates how to access LAMMPS data as numpy arrays. This gives direct +access to memory owned by the C++ code, allows easy manipulation through numpy +operations and avoids unnecessary copies. + +in.fix_python_move_nve_melt_opt: +This version of melt example uses NVE_Opt instead of NVE. While this Python +implementation is still much slower than the native version, it shows that +simple code transformations can lead to speedups. diff --git a/examples/python/funcs.py b/examples/python/funcs.py index f38aca53f2..71865f62f4 100644 --- a/examples/python/funcs.py +++ b/examples/python/funcs.py @@ -8,17 +8,21 @@ def loop(N,cut0,thresh,lmpptr): from lammps import lammps lmp = lammps(ptr=lmpptr) natoms = lmp.get_natoms() - - for i in range(N): - cut = cut0 + i*0.1 - lmp.set_variable("cut",cut) # set a variable in LAMMPS + try: + for i in range(N): + cut = cut0 + i*0.1 - lmp.command("pair_style lj/cut ${cut}") # LAMMPS command - #lmp.command("pair_style lj/cut %d" % cut) # LAMMPS command option + lmp.set_variable("cut",cut) # set a variable in LAMMPS + + lmp.command("pair_style lj/cut ${cut}") # LAMMPS command + #lmp.command("pair_style lj/cut %d" % cut) # LAMMPS command option + + lmp.command("pair_coeff * * 1.0 1.0") # ditto + lmp.command("run 10") # ditto + pe = lmp.extract_compute("thermo_pe",0,0) # extract total PE from LAMMPS + print("PE",pe/natoms,thresh) + if pe/natoms < thresh: return + except Exception as e: + print("LOOP error:", e) - lmp.command("pair_coeff * * 1.0 1.0") # ditto - lmp.command("run 10") # ditto - pe = lmp.extract_compute("thermo_pe",0,0) # extract total PE from LAMMPS - print("PE",pe/natoms,thresh) - if pe/natoms < thresh: return diff --git a/examples/python/in.fix_python b/examples/python/in.fix_python_invoke similarity index 88% rename from examples/python/in.fix_python rename to examples/python/in.fix_python_invoke index c98029a63b..f77cc15c90 100644 --- a/examples/python/in.fix_python +++ b/examples/python/in.fix_python_invoke @@ -33,8 +33,8 @@ def post_force_callback(lmp, v): """ fix 1 all nve -fix 2 all python 50 end_of_step end_of_step_callback -fix 3 all python 50 post_force post_force_callback +fix 2 all python/invoke 50 end_of_step end_of_step_callback +fix 3 all python/invoke 50 post_force post_force_callback #dump id all atom 50 dump.melt diff --git a/examples/python/in.fix_python_move_nve_melt b/examples/python/in.fix_python_move_nve_melt new file mode 100644 index 0000000000..24828d7445 --- /dev/null +++ b/examples/python/in.fix_python_move_nve_melt @@ -0,0 +1,23 @@ +# 3d Lennard-Jones melt + +units lj +atom_style atomic + +lattice fcc 0.8442 +region box block 0 10 0 10 0 10 +create_box 1 box +create_atoms 1 box +mass * 1.0 + +velocity all create 3.0 87287 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify every 20 delay 0 check no + +fix 1 all python/move py_nve.NVE + +thermo 50 +run 250 diff --git a/examples/python/in.fix_python_move_nve_melt_opt b/examples/python/in.fix_python_move_nve_melt_opt new file mode 100644 index 0000000000..9564ffa02e --- /dev/null +++ b/examples/python/in.fix_python_move_nve_melt_opt @@ -0,0 +1,23 @@ +# 3d Lennard-Jones melt + +units lj +atom_style atomic + +lattice fcc 0.8442 +region box block 0 10 0 10 0 10 +create_box 1 box +create_atoms 1 box +mass * 1.0 + +velocity all create 3.0 87287 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify every 20 delay 0 check no + +fix 1 all python/move py_nve.NVE_Opt + +thermo 50 +run 250 diff --git a/examples/python/in.python b/examples/python/in.python index c5aa504d43..9372c684d6 100644 --- a/examples/python/in.python +++ b/examples/python/in.python @@ -28,6 +28,7 @@ python simple here """ from __future__ import print_function def simple(): + foo = 0 print("Inside simple function") try: foo += 1 diff --git a/examples/python/py_nve.py b/examples/python/py_nve.py new file mode 100644 index 0000000000..79331528b1 --- /dev/null +++ b/examples/python/py_nve.py @@ -0,0 +1,118 @@ +from __future__ import print_function +import lammps +import ctypes +import traceback +import numpy as np + +class LAMMPSFix(object): + def __init__(self, ptr, group_name="all"): + self.lmp = lammps.lammps(ptr=ptr) + self.group_name = group_name + +class LAMMPSFixMove(LAMMPSFix): + def __init__(self, ptr, group_name="all"): + super(LAMMPSFixMove, self).__init__(ptr, group_name) + + def init(self): + pass + + def initial_integrate(self, vflag): + pass + + def final_integrate(self): + pass + + def initial_integrate_respa(self, vflag, ilevel, iloop): + pass + + def final_integrate_respa(self, ilevel, iloop): + pass + + def reset_dt(self): + pass + + +class NVE(LAMMPSFixMove): + """ Python implementation of fix/nve """ + def __init__(self, ptr, group_name="all"): + super(NVE, self).__init__(ptr) + assert(self.group_name == "all") + + def init(self): + dt = self.lmp.extract_global("dt", 1) + ftm2v = self.lmp.extract_global("ftm2v", 1) + self.ntypes = self.lmp.extract_global("ntypes", 0) + self.dtv = dt + self.dtf = 0.5 * dt * ftm2v + + def initial_integrate(self, vflag): + nlocal = self.lmp.extract_global("nlocal", 0) + mass = self.lmp.numpy.extract_atom_darray("mass", self.ntypes+1) + atype = self.lmp.numpy.extract_atom_iarray("type", nlocal) + x = self.lmp.numpy.extract_atom_darray("x", nlocal, dim=3) + v = self.lmp.numpy.extract_atom_darray("v", nlocal, dim=3) + f = self.lmp.numpy.extract_atom_darray("f", nlocal, dim=3) + + for i in range(x.shape[0]): + dtfm = self.dtf / mass[int(atype[i])] + v[i,:]+= dtfm * f[i,:] + x[i,:] += self.dtv * v[i,:] + + def final_integrate(self): + nlocal = self.lmp.extract_global("nlocal", 0) + mass = self.lmp.numpy.extract_atom_darray("mass", self.ntypes+1) + atype = self.lmp.numpy.extract_atom_iarray("type", nlocal) + v = self.lmp.numpy.extract_atom_darray("v", nlocal, dim=3) + f = self.lmp.numpy.extract_atom_darray("f", nlocal, dim=3) + + for i in range(v.shape[0]): + dtfm = self.dtf / mass[int(atype[i])] + v[i,:] += dtfm * f[i,:] + + +class NVE_Opt(LAMMPSFixMove): + """ Performance-optimized Python implementation of fix/nve """ + def __init__(self, ptr, group_name="all"): + super(NVE_Opt, self).__init__(ptr) + assert(self.group_name == "all") + + def init(self): + dt = self.lmp.extract_global("dt", 1) + ftm2v = self.lmp.extract_global("ftm2v", 1) + self.ntypes = self.lmp.extract_global("ntypes", 0) + self.dtv = dt + self.dtf = 0.5 * dt * ftm2v + self.mass = self.lmp.numpy.extract_atom_darray("mass", self.ntypes+1) + + def initial_integrate(self, vflag): + nlocal = self.lmp.extract_global("nlocal", 0) + atype = self.lmp.numpy.extract_atom_iarray("type", nlocal) + x = self.lmp.numpy.extract_atom_darray("x", nlocal, dim=3) + v = self.lmp.numpy.extract_atom_darray("v", nlocal, dim=3) + f = self.lmp.numpy.extract_atom_darray("f", nlocal, dim=3) + dtf = self.dtf + dtv = self.dtv + mass = self.mass + + dtfm = dtf / np.take(mass, atype) + dtfm.reshape((nlocal, 1)) + + for d in range(x.shape[1]): + v[:,d] += dtfm[:,0] * f[:,d] + x[:,d] += dtv * v[:,d] + + def final_integrate(self): + nlocal = self.lmp.extract_global("nlocal", 0) + mass = self.lmp.numpy.extract_atom_darray("mass", self.ntypes+1) + atype = self.lmp.numpy.extract_atom_iarray("type", nlocal) + v = self.lmp.numpy.extract_atom_darray("v", nlocal, dim=3) + f = self.lmp.numpy.extract_atom_darray("f", nlocal, dim=3) + dtf = self.dtf + dtv = self.dtv + mass = self.mass + + dtfm = dtf / np.take(mass, atype) + dtfm.reshape((nlocal, 1)) + + for d in range(v.shape[1]): + v[:,d] += dtfm[:,0] * f[:,d] diff --git a/examples/reax/AB/log.5Oct16.AB.g++.4 b/examples/reax/AB/log.5Oct16.AB.g++.4 deleted file mode 100644 index cfc4476ef5..0000000000 --- a/examples/reax/AB/log.5Oct16.AB.g++.4 +++ /dev/null @@ -1,70 +0,0 @@ -LAMMPS (5 Oct 2016) -# REAX potential for Nitroamines system -# ..... - -units real - -atom_style charge -read_data data.AB - orthogonal box = (0 0 0) to (25 25 25) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 104 atoms - -pair_style reax/c lmp_control -pair_coeff * * ffield.reax.AB H B N -Reading potential file ffield.reax.AB with DATE: 2011-02-18 - -neighbor 2 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq -fix 3 all temp/berendsen 500.0 500.0 100.0 - -timestep 0.25 - -#dump 1 all atom 30 dump.reax.ab - -run 3000 -Neighbor list info ... - 2 neighbor list requests - update every 10 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12 - ghost atom cutoff = 12 - binsize = 6 -> bins = 5 5 5 -Memory usage per processor = 12.622 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -8505.1816 0 -8505.1816 -673.36566 - 3000 496.56561 -8405.3755 0 -8252.9182 472.58916 -Loop time of 7.23109 on 4 procs for 3000 steps with 104 atoms - -Performance: 8.961 ns/day, 2.678 hours/ns, 414.875 timesteps/s -99.4% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 5.705 | 5.7262 | 5.7504 | 0.7 | 79.19 -Neigh | 0.14367 | 0.15976 | 0.16805 | 2.4 | 2.21 -Comm | 0.053353 | 0.077311 | 0.097821 | 5.7 | 1.07 -Output | 1.812e-05 | 1.9848e-05 | 2.408e-05 | 0.1 | 0.00 -Modify | 1.2559 | 1.2647 | 1.2818 | 0.9 | 17.49 -Other | | 0.003126 | | | 0.04 - -Nlocal: 26 ave 35 max 13 min -Histogram: 1 0 0 0 0 1 0 0 1 1 -Nghost: 421 ave 450 max 377 min -Histogram: 1 0 0 0 0 1 0 0 1 1 -Neighs: 847.25 ave 1149 max 444 min -Histogram: 1 0 0 0 1 0 0 0 1 1 - -Total # of neighbors = 3389 -Ave neighs/atom = 32.5865 -Neighbor list builds = 300 -Dangerous builds not checked - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:07 diff --git a/examples/reax/AB/log.5Oct16.AB.g++.1 b/examples/reax/AB/log.8Mar18.AB.g++.1 similarity index 50% rename from examples/reax/AB/log.5Oct16.AB.g++.1 rename to examples/reax/AB/log.8Mar18.AB.g++.1 index df7d20d8bc..065b1a1e67 100644 --- a/examples/reax/AB/log.5Oct16.AB.g++.1 +++ b/examples/reax/AB/log.8Mar18.AB.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task # REAX potential for Nitroamines system # ..... @@ -28,43 +29,53 @@ timestep 0.25 run 3000 Neighbor list info ... - 2 neighbor list requests update every 10 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 - binsize = 6 -> bins = 5 5 5 -Memory usage per processor = 18.4119 Mbytes + binsize = 6, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 19.3 | 19.3 | 19.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8505.1816 0 -8505.1816 -673.36566 - 3000 499.30579 -8405.1387 0 -8251.8401 -94.844317 -Loop time of 12.5114 on 1 procs for 3000 steps with 104 atoms + 3000 478.18595 -8398.4168 0 -8251.6025 1452.6935 +Loop time of 14.3573 on 1 procs for 3000 steps with 104 atoms -Performance: 5.179 ns/day, 4.634 hours/ns, 239.782 timesteps/s -99.3% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 4.513 ns/day, 5.318 hours/ns, 208.952 timesteps/s +96.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 11.137 | 11.137 | 11.137 | 0.0 | 89.01 -Neigh | 0.29816 | 0.29816 | 0.29816 | 0.0 | 2.38 -Comm | 0.016993 | 0.016993 | 0.016993 | 0.0 | 0.14 -Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 -Modify | 1.0552 | 1.0552 | 1.0552 | 0.0 | 8.43 -Other | | 0.004142 | | | 0.03 +Pair | 12.709 | 12.709 | 12.709 | 0.0 | 88.52 +Neigh | 0.36804 | 0.36804 | 0.36804 | 0.0 | 2.56 +Comm | 0.022419 | 0.022419 | 0.022419 | 0.0 | 0.16 +Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 +Modify | 1.2513 | 1.2513 | 1.2513 | 0.0 | 8.72 +Other | | 0.006263 | | | 0.04 Nlocal: 104 ave 104 max 104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 694 ave 694 max 694 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 2927 ave 2927 max 2927 min +Neighs: 2866 ave 2866 max 2866 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 2927 -Ave neighs/atom = 28.1442 +Total # of neighbors = 2866 +Ave neighs/atom = 27.5577 Neighbor list builds = 300 Dangerous builds not checked Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:12 +Total wall time: 0:00:14 diff --git a/examples/reax/AB/log.8Mar18.AB.g++.4 b/examples/reax/AB/log.8Mar18.AB.g++.4 new file mode 100644 index 0000000000..1e02ec5725 --- /dev/null +++ b/examples/reax/AB/log.8Mar18.AB.g++.4 @@ -0,0 +1,81 @@ +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task +# REAX potential for Nitroamines system +# ..... + +units real + +atom_style charge +read_data data.AB + orthogonal box = (0 0 0) to (25 25 25) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 104 atoms + +pair_style reax/c lmp_control +pair_coeff * * ffield.reax.AB H B N +Reading potential file ffield.reax.AB with DATE: 2011-02-18 + +neighbor 2 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq +fix 3 all temp/berendsen 500.0 500.0 100.0 + +timestep 0.25 + +#dump 1 all atom 30 dump.reax.ab + +run 3000 +Neighbor list info ... + update every 10 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 12.38 | 13.22 | 13.64 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -8505.1816 0 -8505.1816 -673.36566 + 3000 555.17702 -8426.5541 0 -8256.1017 219.26856 +Loop time of 9.03521 on 4 procs for 3000 steps with 104 atoms + +Performance: 7.172 ns/day, 3.346 hours/ns, 332.034 timesteps/s +94.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 7.0347 | 7.0652 | 7.1049 | 1.0 | 78.20 +Neigh | 0.18481 | 0.20727 | 0.22108 | 3.0 | 2.29 +Comm | 0.075175 | 0.11496 | 0.14517 | 7.4 | 1.27 +Output | 2.2888e-05 | 2.569e-05 | 3.1948e-05 | 0.0 | 0.00 +Modify | 1.6286 | 1.6421 | 1.6649 | 1.1 | 18.17 +Other | | 0.005646 | | | 0.06 + +Nlocal: 26 ave 35 max 13 min +Histogram: 1 0 0 0 0 1 0 0 1 1 +Nghost: 420.25 ave 454 max 370 min +Histogram: 1 0 0 0 0 1 0 0 1 1 +Neighs: 862.5 ave 1178 max 444 min +Histogram: 1 0 0 0 1 0 0 0 1 1 + +Total # of neighbors = 3450 +Ave neighs/atom = 33.1731 +Neighbor list builds = 300 +Dangerous builds not checked + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:09 diff --git a/examples/reax/AuO/log.5Oct16.AuO.g++.1 b/examples/reax/AuO/log.8Mar18.AuO.g++.1 similarity index 52% rename from examples/reax/AuO/log.5Oct16.AuO.g++.1 rename to examples/reax/AuO/log.8Mar18.AuO.g++.1 index 7ae86b9d60..3c609ac023 100644 --- a/examples/reax/AuO/log.5Oct16.AuO.g++.1 +++ b/examples/reax/AuO/log.8Mar18.AuO.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task # REAX potential for AuO system # ..... @@ -28,30 +29,40 @@ timestep 0.25 run 100 Neighbor list info ... - 2 neighbor list requests update every 10 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 - binsize = 6 -> bins = 5 4 5 -Memory usage per processor = 144.382 Mbytes + binsize = 6, bins = 5 4 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 157.6 | 157.6 | 157.6 Mbytes Step Temp E_pair E_mol TotEng Press - 0 0 -72201.743 0 -72201.743 -166.1947 - 100 69.043346 -72076.31 0 -71878.943 22702.308 -Loop time of 17.7559 on 1 procs for 100 steps with 960 atoms + 0 0 -72201.743 0 -72201.743 -166.19482 + 100 69.043331 -72076.309 0 -71878.942 22702.89 +Loop time of 18.4369 on 1 procs for 100 steps with 960 atoms -Performance: 0.122 ns/day, 197.288 hours/ns, 5.632 timesteps/s -99.8% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.117 ns/day, 204.854 hours/ns, 5.424 timesteps/s +98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 15.102 | 15.102 | 15.102 | 0.0 | 85.05 -Neigh | 0.49358 | 0.49358 | 0.49358 | 0.0 | 2.78 -Comm | 0.0067561 | 0.0067561 | 0.0067561 | 0.0 | 0.04 -Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 -Modify | 2.1525 | 2.1525 | 2.1525 | 0.0 | 12.12 -Other | | 0.001267 | | | 0.01 +Pair | 15.373 | 15.373 | 15.373 | 0.0 | 83.38 +Neigh | 0.58774 | 0.58774 | 0.58774 | 0.0 | 3.19 +Comm | 0.0079026 | 0.0079026 | 0.0079026 | 0.0 | 0.04 +Output | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.00 +Modify | 2.4665 | 2.4665 | 2.4665 | 0.0 | 13.38 +Other | | 0.001366 | | | 0.01 Nlocal: 960 ave 960 max 960 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/reax/AuO/log.5Oct16.AuO.g++.4 b/examples/reax/AuO/log.8Mar18.AuO.g++.4 similarity index 51% rename from examples/reax/AuO/log.5Oct16.AuO.g++.4 rename to examples/reax/AuO/log.8Mar18.AuO.g++.4 index 01f29738f2..ed98e1f2f4 100644 --- a/examples/reax/AuO/log.5Oct16.AuO.g++.4 +++ b/examples/reax/AuO/log.8Mar18.AuO.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task # REAX potential for AuO system # ..... @@ -28,30 +29,40 @@ timestep 0.25 run 100 Neighbor list info ... - 2 neighbor list requests update every 10 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 - binsize = 6 -> bins = 5 4 5 -Memory usage per processor = 80.1039 Mbytes + binsize = 6, bins = 5 4 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 87.17 | 87.17 | 87.17 Mbytes Step Temp E_pair E_mol TotEng Press - 0 0 -72201.743 0 -72201.743 -166.20356 - 100 69.043372 -72076.31 0 -71878.943 22701.855 -Loop time of 7.66838 on 4 procs for 100 steps with 960 atoms + 0 0 -72201.743 0 -72201.743 -166.2027 + 100 69.043379 -72076.31 0 -71878.943 22701.771 +Loop time of 8.44797 on 4 procs for 100 steps with 960 atoms -Performance: 0.282 ns/day, 85.204 hours/ns, 13.041 timesteps/s -99.7% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.256 ns/day, 93.866 hours/ns, 11.837 timesteps/s +96.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 6.7833 | 6.7864 | 6.7951 | 0.2 | 88.50 -Neigh | 0.2412 | 0.24206 | 0.24396 | 0.2 | 3.16 -Comm | 0.010402 | 0.019419 | 0.022561 | 3.7 | 0.25 -Output | 2.0981e-05 | 2.3007e-05 | 2.9087e-05 | 0.1 | 0.00 -Modify | 0.61733 | 0.61964 | 0.62064 | 0.2 | 8.08 -Other | | 0.0007888 | | | 0.01 +Pair | 7.3702 | 7.3757 | 7.3879 | 0.3 | 87.31 +Neigh | 0.28875 | 0.29449 | 0.29747 | 0.6 | 3.49 +Comm | 0.015008 | 0.027055 | 0.032681 | 4.3 | 0.32 +Output | 2.4319e-05 | 2.8551e-05 | 3.8624e-05 | 0.0 | 0.00 +Modify | 0.74721 | 0.74985 | 0.75539 | 0.4 | 8.88 +Other | | 0.0008975 | | | 0.01 Nlocal: 240 ave 240 max 240 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -67,4 +78,4 @@ Dangerous builds not checked Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:07 +Total wall time: 0:00:08 diff --git a/examples/reax/CHO/log.5Oct16.CHO.g++.1 b/examples/reax/CHO/log.8Mar18.CHO.g++.1 similarity index 53% rename from examples/reax/CHO/log.5Oct16.CHO.g++.1 rename to examples/reax/CHO/log.8Mar18.CHO.g++.1 index 2e346f7585..305ccbf3a0 100644 --- a/examples/reax/CHO/log.5Oct16.CHO.g++.1 +++ b/examples/reax/CHO/log.8Mar18.CHO.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task # REAX potential for CHO system # ..... @@ -28,30 +29,40 @@ timestep 0.25 run 3000 Neighbor list info ... - 2 neighbor list requests update every 10 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 - binsize = 6 -> bins = 5 5 5 -Memory usage per processor = 17.7936 Mbytes + binsize = 6, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 18.68 | 18.68 | 18.68 Mbytes Step Temp E_pair E_mol TotEng Press - 0 0 -10226.557 0 -10226.557 -106.09789 - 3000 548.72503 -10170.457 0 -10000.349 34.314945 -Loop time of 11.5678 on 1 procs for 3000 steps with 105 atoms + 0 0 -10226.557 0 -10226.557 -106.09755 + 3000 548.5116 -10170.389 0 -10000.348 40.372297 +Loop time of 12.6046 on 1 procs for 3000 steps with 105 atoms -Performance: 5.602 ns/day, 4.284 hours/ns, 259.340 timesteps/s -99.3% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 5.141 ns/day, 4.668 hours/ns, 238.008 timesteps/s +98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 10.111 | 10.111 | 10.111 | 0.0 | 87.41 -Neigh | 0.27992 | 0.27992 | 0.27992 | 0.0 | 2.42 -Comm | 0.01603 | 0.01603 | 0.01603 | 0.0 | 0.14 -Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 -Modify | 1.1563 | 1.1563 | 1.1563 | 0.0 | 10.00 -Other | | 0.004084 | | | 0.04 +Pair | 10.931 | 10.931 | 10.931 | 0.0 | 86.72 +Neigh | 0.33107 | 0.33107 | 0.33107 | 0.0 | 2.63 +Comm | 0.017975 | 0.017975 | 0.017975 | 0.0 | 0.14 +Output | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.00 +Modify | 1.3197 | 1.3197 | 1.3197 | 0.0 | 10.47 +Other | | 0.005059 | | | 0.04 Nlocal: 105 ave 105 max 105 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -67,4 +78,4 @@ Dangerous builds not checked Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:11 +Total wall time: 0:00:12 diff --git a/examples/reax/CHO/log.5Oct16.CHO.g++.4 b/examples/reax/CHO/log.8Mar18.CHO.g++.4 similarity index 51% rename from examples/reax/CHO/log.5Oct16.CHO.g++.4 rename to examples/reax/CHO/log.8Mar18.CHO.g++.4 index 3536b91228..2bc19dc789 100644 --- a/examples/reax/CHO/log.5Oct16.CHO.g++.4 +++ b/examples/reax/CHO/log.8Mar18.CHO.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task # REAX potential for CHO system # ..... @@ -28,30 +29,40 @@ timestep 0.25 run 3000 Neighbor list info ... - 2 neighbor list requests update every 10 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 - binsize = 6 -> bins = 5 5 5 -Memory usage per processor = 12.9938 Mbytes + binsize = 6, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 11.75 | 12.85 | 13.81 Mbytes Step Temp E_pair E_mol TotEng Press - 0 0 -10226.557 0 -10226.557 -106.0974 - 3000 547.91377 -10170.194 0 -10000.338 61.118402 -Loop time of 6.51546 on 4 procs for 3000 steps with 105 atoms + 0 0 -10226.557 0 -10226.557 -106.09745 + 3000 548.30567 -10170.323 0 -10000.346 47.794514 +Loop time of 7.42367 on 4 procs for 3000 steps with 105 atoms -Performance: 9.946 ns/day, 2.413 hours/ns, 460.443 timesteps/s -99.1% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 8.729 ns/day, 2.750 hours/ns, 404.113 timesteps/s +97.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.9869 | 5.0615 | 5.1246 | 2.3 | 77.68 -Neigh | 0.12213 | 0.14723 | 0.17304 | 5.5 | 2.26 -Comm | 0.05189 | 0.11582 | 0.18932 | 15.4 | 1.78 -Output | 1.812e-05 | 2.0564e-05 | 2.5988e-05 | 0.1 | 0.00 -Modify | 1.1626 | 1.1878 | 1.2122 | 1.9 | 18.23 -Other | | 0.003059 | | | 0.05 +Pair | 5.3058 | 5.4086 | 5.4922 | 3.1 | 72.86 +Neigh | 0.14791 | 0.17866 | 0.2106 | 6.5 | 2.41 +Comm | 0.080185 | 0.16666 | 0.26933 | 17.7 | 2.24 +Output | 2.5988e-05 | 2.8491e-05 | 3.4571e-05 | 0.0 | 0.00 +Modify | 1.6364 | 1.6658 | 1.6941 | 2.0 | 22.44 +Other | | 0.003964 | | | 0.05 Nlocal: 26.25 ave 45 max 6 min Histogram: 1 0 1 0 0 0 0 0 1 1 @@ -67,4 +78,4 @@ Dangerous builds not checked Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:06 +Total wall time: 0:00:07 diff --git a/examples/reax/FC/log.5Oct16.FC.g++.1 b/examples/reax/FC/log.8Mar18.FC.g++.1 similarity index 67% rename from examples/reax/FC/log.5Oct16.FC.g++.1 rename to examples/reax/FC/log.8Mar18.FC.g++.1 index e669c39169..1e2f723966 100644 --- a/examples/reax/FC/log.5Oct16.FC.g++.1 +++ b/examples/reax/FC/log.8Mar18.FC.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task # REAX potential for Nitroamines system # ..... @@ -29,13 +30,23 @@ thermo 1 dump 4 all xyz 5000 dumpnpt.xyz run 10 Neighbor list info ... - 2 neighbor list requests update every 10 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 - binsize = 6 -> bins = 28 27 17 -Memory usage per processor = 440.212 Mbytes + binsize = 6, bins = 28 27 17 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 470 | 470 | 470 Mbytes Step Temp E_pair TotEng Press 0 0 -808525.04 -808525.04 58194.694 1 4.9935726 -808803.89 -808546.69 58205.825 @@ -48,20 +59,20 @@ Step Temp E_pair TotEng Press 8 320.17692 -826387.27 -809896.43 58886.877 9 404.17073 -831129.48 -810312.5 59064.551 10 497.02486 -836425.19 -810825.72 59260.714 -Loop time of 20.3094 on 1 procs for 10 steps with 17280 atoms +Loop time of 21.5054 on 1 procs for 10 steps with 17280 atoms -Performance: 0.009 ns/day, 2820.746 hours/ns, 0.492 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.008 ns/day, 2986.857 hours/ns, 0.465 timesteps/s +98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 18.124 | 18.124 | 18.124 | 0.0 | 89.24 -Neigh | 0.072459 | 0.072459 | 0.072459 | 0.0 | 0.36 -Comm | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.00 -Output | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.00 -Modify | 2.1109 | 2.1109 | 2.1109 | 0.0 | 10.39 -Other | | 0.0005426 | | | 0.00 +Pair | 19.008 | 19.008 | 19.008 | 0.0 | 88.39 +Neigh | 0.084401 | 0.084401 | 0.084401 | 0.0 | 0.39 +Comm | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.00 +Output | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.00 +Modify | 2.4109 | 2.4109 | 2.4109 | 0.0 | 11.21 +Other | | 0.0004592 | | | 0.00 Nlocal: 17280 ave 17280 max 17280 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -85,7 +96,7 @@ timestep 0.2 #dump 6 all custom 5000 dumpidtype.dat id type x y z run 10 -Memory usage per processor = 440.212 Mbytes +Per MPI rank memory allocation (min/avg/max) = 470 | 470 | 470 Mbytes Step Temp E_pair TotEng Press 10 497.02486 -836425.19 -810825.72 59260.714 11 601.65141 -841814.22 -810825.91 59489.422 @@ -98,20 +109,20 @@ Step Temp E_pair TotEng Press 18 1623.072 -894534.04 -810937.04 61739.541 19 1812.1865 -904337.99 -811000.57 62200.561 20 2011.5899 -915379.19 -811771.41 63361.151 -Loop time of 20.3051 on 1 procs for 10 steps with 17280 atoms +Loop time of 21.362 on 1 procs for 10 steps with 17280 atoms -Performance: 0.009 ns/day, 2820.155 hours/ns, 0.492 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.008 ns/day, 2966.945 hours/ns, 0.468 timesteps/s +98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 18.008 | 18.008 | 18.008 | 0.0 | 88.69 -Neigh | 0.069963 | 0.069963 | 0.069963 | 0.0 | 0.34 -Comm | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.00 -Output | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.00 -Modify | 2.225 | 2.225 | 2.225 | 0.0 | 10.96 -Other | | 0.0005276 | | | 0.00 +Pair | 18.793 | 18.793 | 18.793 | 0.0 | 87.97 +Neigh | 0.077047 | 0.077047 | 0.077047 | 0.0 | 0.36 +Comm | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.00 +Output | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.00 +Modify | 2.4897 | 2.4897 | 2.4897 | 0.0 | 11.65 +Other | | 0.0004568 | | | 0.00 Nlocal: 17280 ave 17280 max 17280 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -127,4 +138,4 @@ Dangerous builds not checked Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:45 +Total wall time: 0:00:47 diff --git a/examples/reax/FC/log.5Oct16.FC.g++.4 b/examples/reax/FC/log.8Mar18.FC.g++.4 similarity index 67% rename from examples/reax/FC/log.5Oct16.FC.g++.4 rename to examples/reax/FC/log.8Mar18.FC.g++.4 index f231107270..76dcadfb0f 100644 --- a/examples/reax/FC/log.5Oct16.FC.g++.4 +++ b/examples/reax/FC/log.8Mar18.FC.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task # REAX potential for Nitroamines system # ..... @@ -29,13 +30,23 @@ thermo 1 dump 4 all xyz 5000 dumpnpt.xyz run 10 Neighbor list info ... - 2 neighbor list requests update every 10 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 - binsize = 6 -> bins = 28 27 17 -Memory usage per processor = 140.018 Mbytes + binsize = 6, bins = 28 27 17 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 149.3 | 149.3 | 149.3 Mbytes Step Temp E_pair TotEng Press 0 0 -808525.04 -808525.04 58194.694 1 4.9935726 -808803.89 -808546.69 58205.825 @@ -48,20 +59,20 @@ Step Temp E_pair TotEng Press 8 320.17692 -826387.27 -809896.43 58886.877 9 404.17073 -831129.48 -810312.5 59064.551 10 497.02486 -836425.19 -810825.72 59260.714 -Loop time of 5.47494 on 4 procs for 10 steps with 17280 atoms +Loop time of 6.02109 on 4 procs for 10 steps with 17280 atoms -Performance: 0.032 ns/day, 760.408 hours/ns, 1.827 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.029 ns/day, 836.262 hours/ns, 1.661 timesteps/s +99.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.5958 | 4.7748 | 4.8852 | 5.4 | 87.21 -Neigh | 0.021961 | 0.022104 | 0.022431 | 0.1 | 0.40 -Comm | 0.0077388 | 0.11804 | 0.29694 | 34.2 | 2.16 -Output | 0.00047708 | 0.00051123 | 0.0005939 | 0.2 | 0.01 -Modify | 0.55906 | 0.55927 | 0.55946 | 0.0 | 10.22 -Other | | 0.0002034 | | | 0.00 +Pair | 4.9482 | 5.1186 | 5.3113 | 7.4 | 85.01 +Neigh | 0.024811 | 0.025702 | 0.027556 | 0.7 | 0.43 +Comm | 0.0027421 | 0.19541 | 0.36565 | 38.1 | 3.25 +Output | 0.00053239 | 0.00057119 | 0.00067186 | 0.0 | 0.01 +Modify | 0.67876 | 0.68059 | 0.68165 | 0.1 | 11.30 +Other | | 0.0001779 | | | 0.00 Nlocal: 4320 ave 4320 max 4320 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -85,7 +96,7 @@ timestep 0.2 #dump 6 all custom 5000 dumpidtype.dat id type x y z run 10 -Memory usage per processor = 140.018 Mbytes +Per MPI rank memory allocation (min/avg/max) = 149.3 | 149.3 | 149.3 Mbytes Step Temp E_pair TotEng Press 10 497.02486 -836425.19 -810825.72 59260.714 11 601.65141 -841814.22 -810825.91 59489.422 @@ -98,20 +109,20 @@ Step Temp E_pair TotEng Press 18 1623.072 -894534.04 -810937.04 61739.541 19 1812.1865 -904337.99 -811000.57 62200.561 20 2011.5899 -915379.19 -811771.41 63361.151 -Loop time of 5.49026 on 4 procs for 10 steps with 17280 atoms +Loop time of 6.08805 on 4 procs for 10 steps with 17280 atoms -Performance: 0.031 ns/day, 762.536 hours/ns, 1.821 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.028 ns/day, 845.563 hours/ns, 1.643 timesteps/s +99.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.5657 | 4.7603 | 4.8596 | 5.4 | 86.70 -Neigh | 0.021023 | 0.021468 | 0.022176 | 0.3 | 0.39 -Comm | 0.016467 | 0.1157 | 0.31031 | 34.7 | 2.11 -Output | 0.00047684 | 0.00050694 | 0.00059295 | 0.2 | 0.01 -Modify | 0.59135 | 0.59207 | 0.59251 | 0.1 | 10.78 -Other | | 0.0001938 | | | 0.00 +Pair | 4.9124 | 5.1008 | 5.3405 | 8.3 | 83.78 +Neigh | 0.023652 | 0.024473 | 0.025996 | 0.6 | 0.40 +Comm | 0.0020971 | 0.24171 | 0.43023 | 38.0 | 3.97 +Output | 0.00056076 | 0.00060701 | 0.00072312 | 0.0 | 0.01 +Modify | 0.71869 | 0.72023 | 0.72107 | 0.1 | 11.83 +Other | | 0.0001827 | | | 0.00 Nlocal: 4320 ave 4320 max 4320 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -127,4 +138,4 @@ Dangerous builds not checked Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:12 +Total wall time: 0:00:13 diff --git a/examples/reax/HNS/README.txt b/examples/reax/HNS/README.txt new file mode 100644 index 0000000000..465d64d171 --- /dev/null +++ b/examples/reax/HNS/README.txt @@ -0,0 +1,49 @@ +# Pure HNS crystal, ReaxFF tests for benchmarking LAMMPS + +Authors: Mitchell Wood, Stan Moore, and Aidan Thompson, Sandia National Labs +Date: 2017-10-17 +Questions: Mitchell Wood, mitwood@sandia.gov + +---------ReaxFF Benchmark Files--------- +1) in.reaxc.hns +2) data.hns-equil +3) ffield.reax.hns + +---------File Description--------- + +1) LAMMPS input file for this test. + The file is read line by line looking for keywords to set up this run. + It will read in the configuration given by the argument of the read_data command, which is supplied in this distribution. + The type of simulation is set by the 'fix' commands, dynamic charges are controlled with 'fix qeq' and the integration style is given as 'fix nve' here. + More information about each of the individual commands can be found online at lammps.sandia.gov in the user manual section. + + *There are four free varaibles in this file, three of which control the size of the simulation and the last will dictate how many MD time steps are taken. + *The size of the system is controlled by the 'replicate' command given the values of $x, $y and $z. + *The number of timesteps taken is controlled by the 'run' command given the value of $t + + It is worth noting that these four free variables can be set at the command line when the simulation is invoked rather than editing the file by hand prior to each run. + + Example syntax: + lmp_serial -in in.reaxc.hns -v x 2 -v y 2 -v z 2 -v t 100 + +2) LAMMPS Data file for crystalline HNS + This file matches the LAMMPS data format, more information about this data structure can be found at lammps.sandia.gov + + This particular data file is of the energetic material Hexanitrostilbene (HNS) with atom_style charge (id type q x y z). + The file contains eight molecules (2 unit cells). + + Chemical Name: Hexanitrostilbene + Molecule Composition: C14H6N6O12 + IUPAC Name: 1,3,5-Trinitro-2-[2-(2,4,6-trinitrophenyl)ethenyl]benzene + + Phyical Properties (Gerard F., Hardy A. Acta Cryst. (1988) 1283-1287) + Density: 1.741 g/cc + Crystal Structure: Monoclinic P2(1)/c + Molecules per Unit Cell: 4 + Lattice Constants: a=22.326 + b=5.5706 + c=14.667 + beta=110.04 deg + +3) ReaxFF force field file. + Details about this particular parameterization can be found in T.-R. Shan, R. R. Wixom, A. P. Thompson, "Atomistic Simulation of Nanoscale Void-Enhanced Initiation in Hexanitrostilbene", Proc. 15th International Detonation Symposium, pp. 962-969, SAND Number: SAND2014-15518J diff --git a/examples/reax/HNS/data.hns-equil b/examples/reax/HNS/data.hns-equil new file mode 100644 index 0000000000..5adda8822a --- /dev/null +++ b/examples/reax/HNS/data.hns-equil @@ -0,0 +1,631 @@ +# Pure HNS crystal, ReaxFF tests for benchmarking LAMMPS +# See README for more info + +304 atoms +4 atom types + +0.0000000000000000e+00 2.2326000000000001e+01 xlo xhi +0.0000000000000000e+00 1.1141200000000000e+01 ylo yhi +0.0000000000000000e+00 1.3778966000000000e+01 zlo zhi +0.0000000000000000e+00 -5.0260300000000004e+00 0.0000000000000000e+00 xy xz yz + +Masses + +1 12 +2 1.008 +3 15.999 +4 14 + +Atoms + +30 1 -1.5978703752096285e-03 1.2032863869865822e+00 2.8256400602546141e+00 1.6550970119417108e+00 0 0 0 +34 1 1.4609342964817035e-01 1.9907567656339498e+00 4.0380967812225812e+00 1.6037009557414807e+00 0 0 0 +38 1 -1.1313442904350110e-01 2.3735208752501014e+00 4.6358508212064597e+00 2.8207166456035706e+00 0 0 0 +42 1 1.6137623866269668e-01 2.2068159183466545e+00 3.9155626912486312e+00 4.0393199600260017e+00 0 0 0 +46 1 -1.3231732350799086e-01 1.6723546283637456e+00 2.6490843099361769e+00 4.0718695650174555e+00 0 0 0 +50 1 1.3924326618460361e-01 1.0432796609680879e+00 2.1377763017045028e+00 2.8779760001142254e+00 0 0 0 +2 1 1.0355454307915037e-02 9.2365304282304432e+00 3.0315922757175588e+00 5.8645178945136656e-01 0 0 0 +83 3 -1.1387168269097275e-01 -2.8903688091767799e-01 4.4353520665316273e+00 5.8542082062284990e+00 0 0 0 +151 2 2.4137857976817839e-01 -1.2098303319415862e+00 6.2642360580370904e-01 6.3751534971040620e+00 0 0 0 +90 3 -1.4867175259103951e-01 2.7301832997028690e+00 4.2208910046400874e+00 6.4748944299312052e+00 0 0 0 +62 3 -1.4102407432432201e-01 9.4127387076516271e+00 5.0642928548941315e+00 3.6732353442096048e+00 0 0 0 +98 3 -1.4663622654196759e-01 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-2.8825133856888118e-03 3.9250757025840674e-03 5.0909854172008495e-04 +200 -7.4421531526066200e-03 -1.5108146428348063e-03 4.2441546002170358e-03 +204 -4.5541880771186351e-03 2.2282891439829376e-03 9.6246255590907315e-03 +208 5.5460189242739375e-04 -8.5643343980268936e-04 4.6961691086096109e-03 +233 -9.7408104129497115e-04 2.0917875306183170e-03 1.6045486422407123e-03 +276 -1.0986838142969923e-03 5.4315792533420901e-03 5.0077081054951244e-03 +244 -1.2183665223623778e-03 -4.2193410981771198e-03 -2.7354288515525696e-03 +280 1.3552010403368481e-03 6.3132429381080192e-04 1.7031901341229926e-04 +256 -2.2077829342060304e-03 1.6772588023449473e-03 2.2350654447874461e-04 +216 1.2254364422878230e-03 2.0994512158283556e-03 -2.0172376558553222e-03 +272 2.1464441432257797e-03 -1.8486660410473694e-04 1.9014747511050384e-03 +240 3.1573950446869229e-04 -3.7605367960744638e-04 2.3191303881599541e-04 +289 -1.2039974662100633e-02 2.6395586163545951e-03 -2.8478645629107940e-02 +177 6.1157082891864691e-03 6.9161818478923455e-04 -3.0081137643864736e-03 +96 -3.1669072586457290e-03 -6.3737086224948253e-03 1.5172924185041878e-03 +285 -1.2188701008670824e-02 -1.7123376677445068e-02 2.0830072814090890e-02 diff --git a/examples/reax/HNS/ffield.reax.hns b/examples/reax/HNS/ffield.reax.hns new file mode 100644 index 0000000000..ccf7ab71a0 --- /dev/null +++ b/examples/reax/HNS/ffield.reax.hns @@ -0,0 +1,168 @@ +Reactive MD-force field: c/h/o/s/f/cl Jan30_2012 + 39 ! Number of general parameters + 50.0000 !p(boc1) + 9.5469 !p(boc2) + 26.5405 !p(coa2) + 1.5105 !p(trip4) + 6.6630 !p(trip3) + 70.0000 !kc2 + 1.0588 !p(ovun6) + 4.6000 !p(trip2) + 12.1176 !p(ovun7) + 13.3056 !p(ovun8) + -60.1292 !p(trip1) + 0.0000 !Lower Taper-radius (swa) + 10.0000 !Upper Taper-radius (swb) + 0.0000 !not used + 33.8667 !p(val7) + 6.0891 !p(lp1) + 1.0563 !p(val9) + 2.0384 !p(val10) + 6.1431 !not used + 6.9290 !p(pen2) + 0.3989 !p(pen3) + 3.9954 !p(pen4) + 0.0000 !not used + 5.7796 !p(tor2) + 10.0000 !p(tor3) + 1.9487 !p(tor4) + 0.0000 !not used + 2.1645 !p(cot2) + 1.5591 !p(vdW1) + 0.1000 !Cutoff for bond order*100 (cutoff) + 2.1365 !p(coa4) + 0.6991 !p(ovun4) + 50.0000 !p(ovun3) + 1.8512 !p(val8) + 0.0000 !not used + 0.0000 !not used + 0.0000 !not used + 0.0000 !not used + 2.6962 !p(coa3) + 4 ! Nr of atoms; atomID;ro(sigma); Val;atom mass;Rvdw;Dij;gamma + alfa;gamma(w);Val(angle);p(ovun5);n.u.;chiEEM;etaEEM;n.u. + ro(pipi);p(lp2);Heat increment;p(boc4);p(boc3);p(boc5),n.u.;n.u. + p(ovun2);p(val3);n.u.;Val(boc);p(val5);n.u.;n.u.;n.u. + C 1.3825 4.0000 12.0000 1.9133 0.1853 0.9000 1.1359 4.0000 + 9.7602 2.1346 4.0000 33.2433 79.5548 5.8678 7.0000 0.0000 + 1.2104 0.0000 199.0303 8.6991 34.7289 13.3894 0.8563 0.0000 + -2.8983 2.5000 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000 + H 0.7853 1.0000 1.0080 1.5904 0.0419 1.0206 -0.1000 1.0000 + 9.3557 5.0518 1.0000 0.0000 121.1250 5.3200 7.4366 1.0000 + -0.1000 0.0000 55.0000 1.9771 3.3517 0.7571 1.0698 0.0000 + -15.7683 2.1488 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000 + O 1.2477 2.0000 15.9990 1.9236 0.0904 1.0503 1.0863 6.0000 + 10.2127 7.7719 4.0000 36.9573 116.0768 8.5000 8.9989 2.0000 + 0.9088 1.0003 60.8726 20.4140 3.3754 0.2702 0.9745 0.0000 + -3.6141 2.7025 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000 + N 1.6157 3.0000 14.0000 1.9376 0.1203 1.0000 1.2558 5.0000 + 9.4267 26.8500 4.0000 8.6294 100.0000 7.6099 7.7500 2.0000 + 1.0439 0.1000 119.9837 1.7640 2.7409 2.3814 0.9745 0.0000 + -6.5798 4.4843 1.0183 4.0000 2.8793 0.0000 0.0000 0.0000 + 10 ! Nr of bonds; at1;at2;De(sigma);De(pi);De(pipi);p(be1);p(b + p(be2);p(bo3);p(bo4);n.u.;p(bo1);p(bo2) + 1 1 156.5953 100.0397 80.0000 -0.8157 -0.4591 1.0000 37.7369 0.4235 + 0.4527 -0.1000 9.2605 1.0000 -0.0750 6.8316 1.0000 0.0000 + 1 2 170.2316 0.0000 0.0000 -0.5931 0.0000 1.0000 6.0000 0.7140 + 5.2267 1.0000 0.0000 1.0000 -0.0500 6.8315 0.0000 0.0000 + 2 2 156.0973 0.0000 0.0000 -0.1377 0.0000 1.0000 6.0000 0.8240 + 2.9907 1.0000 0.0000 1.0000 -0.0593 4.8358 0.0000 0.0000 + 1 3 160.4802 105.1693 23.3059 -0.3873 -0.1613 1.0000 10.8851 1.0000 + 0.5341 -0.3174 7.0303 1.0000 -0.1463 5.2913 0.0000 0.0000 + 3 3 60.1463 176.6202 51.1430 -0.2802 -0.1244 1.0000 29.6439 0.9114 + 0.2441 -0.1239 7.6487 1.0000 -0.1302 6.2919 1.0000 0.0000 + 2 3 180.4373 0.0000 0.0000 -0.8074 0.0000 1.0000 6.0000 0.5514 + 1.2490 1.0000 0.0000 1.0000 -0.0657 5.0451 0.0000 0.0000 + 1 4 175.7446 131.3190 132.3859 -0.5827 -0.2709 1.0000 29.9009 0.8400 + 1.9511 -0.2103 7.4487 1.0000 -0.1150 5.8717 1.0000 0.0000 + 2 4 161.1063 0.0000 0.0000 -0.1387 0.0000 1.0000 6.0000 0.7276 + 0.6127 1.0000 0.0000 1.0000 -0.0395 7.2218 0.0000 0.0000 + 3 4 86.0536 180.5864 40.0000 1.0000 -0.4462 1.0000 34.9336 0.2000 + 0.8154 -0.2175 7.0255 1.0000 -0.1937 5.2140 1.0000 0.0000 + 4 4 134.6492 66.2329 149.2707 -0.7228 -0.1000 1.0000 19.0850 1.0000 + 0.6060 -0.2050 9.7308 1.0000 -0.1791 5.8008 1.0000 0.0000 + 6 ! Nr of off-diagonal terms. at1;at2;Dij;RvdW;alfa;ro(sigma);r + 1 2 0.1219 1.4000 9.8442 1.1203 -1.0000 -1.0000 + 2 3 0.0344 1.6800 10.3247 0.9013 -1.0000 -1.0000 + 1 3 0.1131 1.8523 9.8442 1.2775 1.1342 1.0621 + 1 4 0.1398 1.9263 10.1847 1.4778 1.1446 1.1216 + 2 4 0.0480 2.3000 9.0050 1.0156 -1.0000 -1.0000 + 3 4 0.0942 1.9531 10.3265 1.3018 1.0984 1.0125 + 40 ! Nr of angles. at1;at2;at3;Thetao,o;p(val1);p(val2);p(coa1); + 1 1 1 67.2326 22.0695 1.6286 0.0000 1.7959 15.4141 1.8089 + 1 1 2 65.2527 14.3185 6.2977 0.0000 0.5645 0.0000 1.1530 + 2 1 2 70.0840 25.3540 3.4508 0.0000 0.0050 0.0000 3.0000 + 1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400 + 1 2 1 0.0000 3.4110 7.7350 0.0000 0.0000 0.0000 1.0400 + 2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400 + 1 1 3 49.5561 7.3771 4.9568 0.0000 0.7533 15.9906 1.0010 + 3 1 3 77.1171 39.8746 2.5403 -24.3902 1.7740 -42.9758 2.1240 + 2 1 3 65.0000 14.2057 4.8649 0.0000 0.3504 0.0000 1.7185 + 1 3 1 74.3994 44.7500 0.7982 0.0000 3.0000 0.0000 1.0528 + 1 3 3 77.9854 36.6201 2.0201 0.0000 0.7434 67.0264 3.0000 + 3 3 3 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783 + 1 3 2 71.5018 21.7062 0.4735 0.0000 0.5186 0.0000 1.1793 + 2 3 3 84.9468 23.3540 1.5057 0.0000 2.6374 0.0000 1.3023 + 2 3 2 77.0645 10.4737 1.2895 0.0000 0.9924 0.0000 1.1043 + 1 2 3 0.0000 25.0000 3.0000 0.0000 1.0000 0.0000 1.0400 + 3 2 3 0.0000 0.0148 6.0000 0.0000 0.0000 0.0000 1.0400 + 2 2 3 0.0000 9.7025 6.0000 0.0000 0.0000 0.0000 1.0400 + 1 1 4 61.6894 9.9742 3.5920 0.0000 5.0000 50.0000 2.2098 + 3 1 4 67.5853 29.6915 1.8611 0.0000 3.0000 0.0000 1.5926 + 4 1 4 53.0437 35.9280 1.7824 0.0000 5.0000 0.0000 4.0000 + 2 1 4 66.9313 25.8025 3.5718 0.0000 0.0600 0.0000 1.0946 + 1 3 4 71.7246 38.5022 1.1738 0.0000 1.6310 0.0000 1.2782 + 3 3 4 83.0764 35.5413 1.4072 0.0000 1.6310 0.0000 1.1439 + 4 3 4 79.3317 40.0000 2.3424 0.0000 1.6310 0.0000 1.0061 + 2 3 4 81.0695 40.0000 2.0285 0.0000 0.1218 0.0000 1.4477 + 1 4 1 68.9764 14.3404 1.9702 0.0000 1.3606 0.0000 1.0000 + 1 4 3 76.1086 35.0355 1.0724 0.0000 1.6777 0.0000 1.6071 + 1 4 4 81.8917 25.7475 0.7287 0.0000 2.0100 0.0000 1.9350 + 3 4 3 80.1274 24.7547 1.7946 -10.0963 1.6777 0.0000 3.2815 + 3 4 4 83.6527 36.3627 1.0967 -0.9193 1.6777 0.0000 1.0000 + 4 4 4 90.0000 44.3028 1.6659 0.0000 0.7529 0.0000 1.2398 + 1 4 2 76.9847 29.2262 0.9407 0.0000 0.0300 0.0000 2.6196 + 2 4 3 85.4080 40.0000 1.7549 0.0000 0.0222 0.0000 1.0774 + 2 4 4 83.5658 40.0000 1.3540 0.0000 0.0222 0.0000 2.6397 + 2 4 2 58.0387 1.1862 3.9770 0.0000 0.0222 0.0000 1.0000 + 1 2 4 0.0000 0.0019 6.3000 0.0000 0.0000 0.0000 1.0400 + 2 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 + 3 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 + 4 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 + 31 ! Nr of torsions. at1;at2;at3;at4;;V1;V2;V3;p(tor1);p(cot1);n + 1 1 1 1 -0.2500 11.5822 0.1879 -4.7057 -2.2047 0.0000 0.0000 + 1 1 1 2 -0.2500 31.2596 0.1709 -4.6391 -1.9002 0.0000 0.0000 + 2 1 1 2 -0.1770 30.0252 0.4340 -5.0019 -2.0697 0.0000 0.0000 + 1 1 1 3 -0.7098 22.2951 0.0060 -2.5000 -2.1688 0.0000 0.0000 + 2 1 1 3 -0.3568 22.6472 0.6045 -4.0088 -1.0000 0.0000 0.0000 + 3 1 1 3 -0.0528 6.8150 0.7498 -5.0913 -1.0000 0.0000 0.0000 + 1 1 3 1 2.0007 25.5641 -0.0608 -2.6456 -1.1766 0.0000 0.0000 + 1 1 3 2 -1.1953 42.1545 -1.0000 -8.0821 -1.0000 0.0000 0.0000 + 2 1 3 1 -0.9284 34.3952 0.7285 -2.5440 -2.4641 0.0000 0.0000 + 2 1 3 2 -2.5000 79.6980 1.0000 -3.5697 -2.7501 0.0000 0.0000 + 1 1 3 3 -0.0179 5.0603 -0.1894 -2.5000 -2.0399 0.0000 0.0000 + 2 1 3 3 -0.5583 80.0000 1.0000 -4.4000 -3.0000 0.0000 0.0000 + 3 1 3 1 -2.5000 76.0427 -0.0141 -3.7586 -2.9000 0.0000 0.0000 + 3 1 3 2 0.0345 78.9586 -0.6810 -4.1777 -3.0000 0.0000 0.0000 + 3 1 3 3 -2.5000 66.3525 0.3986 -3.0293 -3.0000 0.0000 0.0000 + 1 3 3 1 2.5000 -0.5332 1.0000 -3.5096 -2.9000 0.0000 0.0000 + 1 3 3 2 -2.5000 3.3219 0.7180 -5.2021 -2.9330 0.0000 0.0000 + 2 3 3 2 2.2500 -6.2288 1.0000 -2.6189 -1.0000 0.0000 0.0000 + 1 3 3 3 0.0531 -17.3983 1.0000 -2.5000 -2.1584 0.0000 0.0000 + 2 3 3 3 0.4723 -12.4144 -1.0000 -2.5000 -1.0000 0.0000 0.0000 + 3 3 3 3 -2.5000 -25.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000 + 0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000 + 0 1 1 0 0.0000 50.0000 0.3000 -4.0000 -2.0000 0.0000 0.0000 + 0 3 3 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000 + 0 1 4 0 -0.5473 25.3808 0.9931 -4.3407 -3.0000 0.0000 0.0000 + 0 2 4 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000 + 0 3 4 0 2.0000 71.9948 -0.8805 -6.1274 -2.7831 0.0000 0.0000 + 0 4 4 0 2.0000 90.0000 -0.7837 -9.0000 -2.0000 0.0000 0.0000 + 4 1 4 4 -2.0000 90.0000 -0.0279 -7.5866 -0.1000 0.0000 0.0000 + 4 ! Nr of hydrogen bonds. at1;at2;at3;r(hb);p(hb1);p(hb2);p(hb3 + 3 2 3 2.0000 -2.0000 1.5000 19.5000 + 3 2 4 1.9000 -2.0000 1.7976 19.0000 + 4 2 3 1.9000 -2.0000 1.7976 19.0000 + 4 2 4 1.9000 -2.0000 1.7976 19.0000 diff --git a/examples/reax/HNS/in.reaxc.hns b/examples/reax/HNS/in.reaxc.hns new file mode 100644 index 0000000000..775a389eca --- /dev/null +++ b/examples/reax/HNS/in.reaxc.hns @@ -0,0 +1,40 @@ +# Pure HNS crystal, ReaxFF tests for benchmarking LAMMPS +# See README for more info + +variable x index 2 +variable y index 2 +variable z index 2 +variable t index 100 + + +units real +atom_style charge +atom_modify sort 100 0.0 # optional +dimension 3 +boundary p p p +box tilt large + +read_data data.hns-equil +replicate $x $y $z bbox + + +pair_style reax/c NULL +pair_coeff * * ffield.reax.hns C H O N + +compute reax all pair reax/c + +neighbor 1.0 bin +neigh_modify every 20 delay 0 check no + +timestep 0.1 + +thermo_style custom step temp pe press evdwl ecoul vol +thermo_modify norm yes +thermo 10 + +velocity all create 300.0 41279 loop geom + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 reax/c + +run 100 diff --git a/examples/reax/HNS/log.8Mar18.reaxc.hns.g++.1 b/examples/reax/HNS/log.8Mar18.reaxc.hns.g++.1 new file mode 100644 index 0000000000..d418d287b1 --- /dev/null +++ b/examples/reax/HNS/log.8Mar18.reaxc.hns.g++.1 @@ -0,0 +1,115 @@ +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task +# Pure HNS crystal, ReaxFF tests for benchmarking LAMMPS +# See README for more info + +variable x index 2 +variable y index 2 +variable z index 2 +variable t index 100 + + +units real +atom_style charge +atom_modify sort 100 0.0 # optional +dimension 3 +boundary p p p +box tilt large + +read_data data.hns-equil + triclinic box = (0 0 0) to (22.326 11.1412 13.779) with tilt (0 -5.02603 0) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 304 atoms + reading velocities ... + 304 velocities +replicate $x $y $z bbox +replicate 2 $y $z bbox +replicate 2 2 $z bbox +replicate 2 2 2 bbox + triclinic box = (0 0 0) to (44.652 22.2824 27.5579) with tilt (0 -10.0521 0) + 1 by 1 by 1 MPI processor grid + 2432 atoms + Time spent = 0.000789404 secs + + +pair_style reax/c NULL +pair_coeff * * ffield.reax.hns C H O N + +compute reax all pair reax/c + +neighbor 1.0 bin +neigh_modify every 20 delay 0 check no + +timestep 0.1 + +thermo_style custom step temp pe press evdwl ecoul vol +thermo_modify norm yes +thermo 10 + +velocity all create 300.0 41279 loop geom + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 reax/c + +run 100 +Neighbor list info ... + update every 20 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11 + ghost atom cutoff = 11 + binsize = 5.5, bins = 10 5 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 262.4 | 262.4 | 262.4 Mbytes +Step Temp PotEng Press E_vdwl E_coul Volume + 0 300 -113.27833 437.52103 -111.57687 -1.7014647 27418.867 + 10 299.87174 -113.27778 2033.6337 -111.57645 -1.7013325 27418.867 + 20 300.81718 -113.28046 4817.5889 -111.57931 -1.7011463 27418.867 + 30 301.8622 -113.28323 8303.0039 -111.58237 -1.7008608 27418.867 + 40 302.4646 -113.28493 10519.459 -111.58446 -1.700467 27418.867 + 50 300.79064 -113.27989 10402.291 -111.57987 -1.7000218 27418.867 + 60 296.11534 -113.26599 7929.1348 -111.5664 -1.6995929 27418.867 + 70 291.73354 -113.25289 5071.5459 -111.5537 -1.6991916 27418.867 + 80 292.189 -113.25399 5667.0962 -111.55519 -1.6987993 27418.867 + 90 298.40792 -113.27253 7513.3806 -111.57409 -1.6984403 27418.867 + 100 303.58246 -113.28809 10017.879 -111.58991 -1.698177 27418.867 +Loop time of 59.5461 on 1 procs for 100 steps with 2432 atoms + +Performance: 0.015 ns/day, 1654.060 hours/ns, 1.679 timesteps/s +97.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 49.922 | 49.922 | 49.922 | 0.0 | 83.84 +Neigh | 0.53154 | 0.53154 | 0.53154 | 0.0 | 0.89 +Comm | 0.011399 | 0.011399 | 0.011399 | 0.0 | 0.02 +Output | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.00 +Modify | 9.0782 | 9.0782 | 9.0782 | 0.0 | 15.25 +Other | | 0.002116 | | | 0.00 + +Nlocal: 2432 ave 2432 max 2432 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 10687 ave 10687 max 10687 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 823977 ave 823977 max 823977 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 823977 +Ave neighs/atom = 338.806 +Neighbor list builds = 5 +Dangerous builds not checked + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:01:00 diff --git a/examples/reax/HNS/log.8Mar18.reaxc.hns.g++.4 b/examples/reax/HNS/log.8Mar18.reaxc.hns.g++.4 new file mode 100644 index 0000000000..aef07f80eb --- /dev/null +++ b/examples/reax/HNS/log.8Mar18.reaxc.hns.g++.4 @@ -0,0 +1,115 @@ +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task +# Pure HNS crystal, ReaxFF tests for benchmarking LAMMPS +# See README for more info + +variable x index 2 +variable y index 2 +variable z index 2 +variable t index 100 + + +units real +atom_style charge +atom_modify sort 100 0.0 # optional +dimension 3 +boundary p p p +box tilt large + +read_data data.hns-equil + triclinic box = (0 0 0) to (22.326 11.1412 13.779) with tilt (0 -5.02603 0) + 2 by 1 by 2 MPI processor grid + reading atoms ... + 304 atoms + reading velocities ... + 304 velocities +replicate $x $y $z bbox +replicate 2 $y $z bbox +replicate 2 2 $z bbox +replicate 2 2 2 bbox + triclinic box = (0 0 0) to (44.652 22.2824 27.5579) with tilt (0 -10.0521 0) + 2 by 1 by 2 MPI processor grid + 2432 atoms + Time spent = 0.000398397 secs + + +pair_style reax/c NULL +pair_coeff * * ffield.reax.hns C H O N + +compute reax all pair reax/c + +neighbor 1.0 bin +neigh_modify every 20 delay 0 check no + +timestep 0.1 + +thermo_style custom step temp pe press evdwl ecoul vol +thermo_modify norm yes +thermo 10 + +velocity all create 300.0 41279 loop geom + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 reax/c + +run 100 +Neighbor list info ... + update every 20 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11 + ghost atom cutoff = 11 + binsize = 5.5, bins = 10 5 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 126.6 | 126.6 | 126.6 Mbytes +Step Temp PotEng Press E_vdwl E_coul Volume + 0 300 -113.27833 437.52112 -111.57687 -1.7014647 27418.867 + 10 299.87174 -113.27778 2033.632 -111.57645 -1.7013325 27418.867 + 20 300.81719 -113.28046 4817.5761 -111.57931 -1.7011463 27418.867 + 30 301.8622 -113.28323 8302.9767 -111.58237 -1.7008609 27418.867 + 40 302.4646 -113.28493 10519.481 -111.58446 -1.700467 27418.867 + 50 300.79064 -113.27989 10402.312 -111.57987 -1.7000217 27418.867 + 60 296.11534 -113.26599 7929.1393 -111.5664 -1.6995929 27418.867 + 70 291.73354 -113.25289 5071.5368 -111.5537 -1.6991916 27418.867 + 80 292.18901 -113.25399 5667.1118 -111.55519 -1.6987993 27418.867 + 90 298.40793 -113.27253 7513.4029 -111.57409 -1.6984403 27418.867 + 100 303.58247 -113.28809 10017.892 -111.58991 -1.698177 27418.867 +Loop time of 21.3933 on 4 procs for 100 steps with 2432 atoms + +Performance: 0.040 ns/day, 594.257 hours/ns, 4.674 timesteps/s +97.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 14.863 | 16.367 | 18.027 | 28.6 | 76.51 +Neigh | 0.23943 | 0.2422 | 0.24658 | 0.6 | 1.13 +Comm | 0.024331 | 1.6845 | 3.189 | 89.2 | 7.87 +Output | 0.00051165 | 0.00056899 | 0.00068665 | 0.0 | 0.00 +Modify | 3.0933 | 3.0969 | 3.0999 | 0.1 | 14.48 +Other | | 0.001784 | | | 0.01 + +Nlocal: 608 ave 608 max 608 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 5738.25 ave 5742 max 5734 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Neighs: 231544 ave 231625 max 231466 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 926176 +Ave neighs/atom = 380.829 +Neighbor list builds = 5 +Dangerous builds not checked + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:21 diff --git a/examples/reax/RDX/log.5Oct16.RDX.g++.1 b/examples/reax/RDX/log.8Mar18.RDX.g++.1 similarity index 51% rename from examples/reax/RDX/log.5Oct16.RDX.g++.1 rename to examples/reax/RDX/log.8Mar18.RDX.g++.1 index 92bb048d43..d0765a97a5 100644 --- a/examples/reax/RDX/log.5Oct16.RDX.g++.1 +++ b/examples/reax/RDX/log.8Mar18.RDX.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task # REAX potential for high energy CHON systems # ..... @@ -28,43 +29,53 @@ timestep 0.25 run 3000 Neighbor list info ... - 2 neighbor list requests update every 10 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 - binsize = 6 -> bins = 5 5 5 -Memory usage per processor = 18.1116 Mbytes + binsize = 6, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10197.932 0 -10197.932 38.347492 - 3000 510.85923 -10091.694 0 -9933.3253 1668.5084 -Loop time of 18.9088 on 1 procs for 3000 steps with 105 atoms + 3000 510.63767 -10091.537 0 -9933.2374 1144.545 +Loop time of 21.2931 on 1 procs for 3000 steps with 105 atoms -Performance: 3.427 ns/day, 7.003 hours/ns, 158.657 timesteps/s -99.5% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 3.043 ns/day, 7.886 hours/ns, 140.891 timesteps/s +97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 17.724 | 17.724 | 17.724 | 0.0 | 93.73 -Neigh | 0.27457 | 0.27457 | 0.27457 | 0.0 | 1.45 -Comm | 0.015814 | 0.015814 | 0.015814 | 0.0 | 0.08 -Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 -Modify | 0.89014 | 0.89014 | 0.89014 | 0.0 | 4.71 -Other | | 0.004246 | | | 0.02 +Pair | 19.887 | 19.887 | 19.887 | 0.0 | 93.40 +Neigh | 0.33143 | 0.33143 | 0.33143 | 0.0 | 1.56 +Comm | 0.02079 | 0.02079 | 0.02079 | 0.0 | 0.10 +Output | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.00 +Modify | 1.0478 | 1.0478 | 1.0478 | 0.0 | 4.92 +Other | | 0.006125 | | | 0.03 Nlocal: 105 ave 105 max 105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 645 ave 645 max 645 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3061 ave 3061 max 3061 min +Neighs: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 3061 -Ave neighs/atom = 29.1524 +Total # of neighbors = 3063 +Ave neighs/atom = 29.1714 Neighbor list builds = 300 Dangerous builds not checked Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:19 +Total wall time: 0:00:21 diff --git a/examples/reax/RDX/log.5Oct16.RDX.g++.4 b/examples/reax/RDX/log.8Mar18.RDX.g++.4 similarity index 50% rename from examples/reax/RDX/log.5Oct16.RDX.g++.4 rename to examples/reax/RDX/log.8Mar18.RDX.g++.4 index bcffe8f813..7082d30636 100644 --- a/examples/reax/RDX/log.5Oct16.RDX.g++.4 +++ b/examples/reax/RDX/log.8Mar18.RDX.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task # REAX potential for high energy CHON systems # ..... @@ -28,43 +29,53 @@ timestep 0.25 run 3000 Neighbor list info ... - 2 neighbor list requests update every 10 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 - binsize = 6 -> bins = 5 5 5 -Memory usage per processor = 12.2102 Mbytes + binsize = 6, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 12.14 | 13.04 | 13.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10197.932 0 -10197.932 38.347492 - 3000 504.05354 -10089.494 0 -9933.2351 868.32505 -Loop time of 9.70759 on 4 procs for 3000 steps with 105 atoms + 3000 509.89257 -10091.36 0 -9933.2916 1406.1215 +Loop time of 10.8858 on 4 procs for 3000 steps with 105 atoms -Performance: 6.675 ns/day, 3.595 hours/ns, 309.037 timesteps/s -99.2% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 5.953 ns/day, 4.032 hours/ns, 275.588 timesteps/s +98.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 8.4621 | 8.5307 | 8.6001 | 1.9 | 87.88 -Neigh | 0.12583 | 0.14931 | 0.17341 | 4.5 | 1.54 -Comm | 0.053017 | 0.12311 | 0.19244 | 16.2 | 1.27 -Output | 1.9073e-05 | 2.0802e-05 | 2.408e-05 | 0.0 | 0.00 -Modify | 0.87638 | 0.9012 | 0.92557 | 1.9 | 9.28 -Other | | 0.003213 | | | 0.03 +Pair | 9.3081 | 9.4054 | 9.4994 | 2.6 | 86.40 +Neigh | 0.15541 | 0.18258 | 0.2099 | 4.7 | 1.68 +Comm | 0.070516 | 0.16621 | 0.26541 | 19.7 | 1.53 +Output | 2.2173e-05 | 2.5153e-05 | 3.3855e-05 | 0.0 | 0.00 +Modify | 1.0979 | 1.1272 | 1.1568 | 2.1 | 10.35 +Other | | 0.004379 | | | 0.04 Nlocal: 26.25 ave 46 max 8 min Histogram: 1 0 0 1 0 1 0 0 0 1 Nghost: 399.5 ave 512 max 288 min Histogram: 1 0 0 1 0 0 1 0 0 1 -Neighs: 1010.75 ave 1818 max 420 min +Neighs: 1011.25 ave 1819 max 420 min Histogram: 1 0 1 1 0 0 0 0 0 1 -Total # of neighbors = 4043 -Ave neighs/atom = 38.5048 +Total # of neighbors = 4045 +Ave neighs/atom = 38.5238 Neighbor list builds = 300 Dangerous builds not checked Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:10 +Total wall time: 0:00:11 diff --git a/examples/reax/VOH/log.5Oct16.VOH.g++.4 b/examples/reax/VOH/log.5Oct16.VOH.g++.4 deleted file mode 100644 index 8afe957732..0000000000 --- a/examples/reax/VOH/log.5Oct16.VOH.g++.4 +++ /dev/null @@ -1,70 +0,0 @@ -LAMMPS (5 Oct 2016) -# REAX potential for VOH system -# ..... - -units real - -atom_style charge -read_data data.VOH - orthogonal box = (0 0 0) to (25 25 25) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 100 atoms - -pair_style reax/c lmp_control -pair_coeff * * ffield.reax.V_O_C_H H C O V -Reading potential file ffield.reax.V_O_C_H with DATE: 2011-02-18 - -neighbor 2 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq -fix 3 all temp/berendsen 500.0 500.0 100.0 - -timestep 0.25 - -#dump 1 all atom 30 dump.reax.voh - -run 3000 -Neighbor list info ... - 2 neighbor list requests - update every 10 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12 - ghost atom cutoff = 12 - binsize = 6 -> bins = 5 5 5 -Memory usage per processor = 12.1769 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -10246.825 0 -10246.825 42.256092 - 3000 518.1493 -10196.234 0 -10043.328 -334.5971 -Loop time of 5.59178 on 4 procs for 3000 steps with 100 atoms - -Performance: 11.588 ns/day, 2.071 hours/ns, 536.502 timesteps/s -99.1% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 4.2807 | 4.3532 | 4.398 | 2.1 | 77.85 -Neigh | 0.12328 | 0.14561 | 0.16815 | 4.2 | 2.60 -Comm | 0.051619 | 0.097282 | 0.1697 | 14.1 | 1.74 -Output | 1.7881e-05 | 1.9372e-05 | 2.3842e-05 | 0.1 | 0.00 -Modify | 0.9701 | 0.99258 | 1.0148 | 1.6 | 17.75 -Other | | 0.003097 | | | 0.06 - -Nlocal: 25 ave 38 max 11 min -Histogram: 1 0 0 0 1 0 1 0 0 1 -Nghost: 368.25 ave 449 max 283 min -Histogram: 1 0 0 0 1 0 1 0 0 1 -Neighs: 1084.5 ave 1793 max 418 min -Histogram: 1 0 0 1 0 0 1 0 0 1 - -Total # of neighbors = 4338 -Ave neighs/atom = 43.38 -Neighbor list builds = 300 -Dangerous builds not checked - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:05 diff --git a/examples/reax/VOH/log.5Oct16.VOH.g++.1 b/examples/reax/VOH/log.8Mar18.VOH.g++.1 similarity index 50% rename from examples/reax/VOH/log.5Oct16.VOH.g++.1 rename to examples/reax/VOH/log.8Mar18.VOH.g++.1 index 9a7a6a59c7..924769e570 100644 --- a/examples/reax/VOH/log.5Oct16.VOH.g++.1 +++ b/examples/reax/VOH/log.8Mar18.VOH.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task # REAX potential for VOH system # ..... @@ -28,43 +29,53 @@ timestep 0.25 run 3000 Neighbor list info ... - 2 neighbor list requests update every 10 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 - binsize = 6 -> bins = 5 5 5 -Memory usage per processor = 16.9211 Mbytes + binsize = 6, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 17.79 | 17.79 | 17.79 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10246.825 0 -10246.825 42.256089 - 3000 479.39686 -10186.225 0 -10044.755 -454.82798 -Loop time of 10.4348 on 1 procs for 3000 steps with 100 atoms + 3000 476.73301 -10185.256 0 -10044.572 -694.70737 +Loop time of 11.0577 on 1 procs for 3000 steps with 100 atoms -Performance: 6.210 ns/day, 3.865 hours/ns, 287.499 timesteps/s -99.2% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 5.860 ns/day, 4.095 hours/ns, 271.304 timesteps/s +98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 9.2216 | 9.2216 | 9.2216 | 0.0 | 88.37 -Neigh | 0.2757 | 0.2757 | 0.2757 | 0.0 | 2.64 -Comm | 0.015626 | 0.015626 | 0.015626 | 0.0 | 0.15 -Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 -Modify | 0.91782 | 0.91782 | 0.91782 | 0.0 | 8.80 -Other | | 0.004039 | | | 0.04 +Pair | 9.6785 | 9.6785 | 9.6785 | 0.0 | 87.53 +Neigh | 0.32599 | 0.32599 | 0.32599 | 0.0 | 2.95 +Comm | 0.017231 | 0.017231 | 0.017231 | 0.0 | 0.16 +Output | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.00 +Modify | 1.0311 | 1.0311 | 1.0311 | 0.0 | 9.32 +Other | | 0.004857 | | | 0.04 Nlocal: 100 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 598 ave 598 max 598 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3384 ave 3384 max 3384 min +Neighs: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 3384 -Ave neighs/atom = 33.84 +Total # of neighbors = 3390 +Ave neighs/atom = 33.9 Neighbor list builds = 300 Dangerous builds not checked Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:10 +Total wall time: 0:00:11 diff --git a/examples/reax/VOH/log.8Mar18.VOH.g++.4 b/examples/reax/VOH/log.8Mar18.VOH.g++.4 new file mode 100644 index 0000000000..0395af6671 --- /dev/null +++ b/examples/reax/VOH/log.8Mar18.VOH.g++.4 @@ -0,0 +1,81 @@ +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task +# REAX potential for VOH system +# ..... + +units real + +atom_style charge +read_data data.VOH + orthogonal box = (0 0 0) to (25 25 25) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 100 atoms + +pair_style reax/c lmp_control +pair_coeff * * ffield.reax.V_O_C_H H C O V +Reading potential file ffield.reax.V_O_C_H with DATE: 2011-02-18 + +neighbor 2 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq +fix 3 all temp/berendsen 500.0 500.0 100.0 + +timestep 0.25 + +#dump 1 all atom 30 dump.reax.voh + +run 3000 +Neighbor list info ... + update every 10 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 11.21 | 12.52 | 13.64 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -10246.825 0 -10246.825 42.256092 + 3000 489.67803 -10188.866 0 -10044.362 -553.7513 +Loop time of 6.49847 on 4 procs for 3000 steps with 100 atoms + +Performance: 9.972 ns/day, 2.407 hours/ns, 461.647 timesteps/s +97.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.7412 | 4.8453 | 4.9104 | 2.9 | 74.56 +Neigh | 0.1468 | 0.17834 | 0.20151 | 4.7 | 2.74 +Comm | 0.071841 | 0.14037 | 0.24502 | 17.2 | 2.16 +Output | 2.1219e-05 | 2.408e-05 | 3.1948e-05 | 0.0 | 0.00 +Modify | 1.3072 | 1.3308 | 1.3627 | 1.7 | 20.48 +Other | | 0.003713 | | | 0.06 + +Nlocal: 25 ave 38 max 11 min +Histogram: 1 0 0 0 1 0 1 0 0 1 +Nghost: 369.75 ave 453 max 283 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Neighs: 1082.25 ave 1788 max 417 min +Histogram: 1 0 1 0 0 0 1 0 0 1 + +Total # of neighbors = 4329 +Ave neighs/atom = 43.29 +Neighbor list builds = 300 +Dangerous builds not checked + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:06 diff --git a/examples/reax/ZnOH2/log.5Oct16.ZnOH2.g++.1 b/examples/reax/ZnOH2/log.8Mar18.ZnOH2.g++.1 similarity index 50% rename from examples/reax/ZnOH2/log.5Oct16.ZnOH2.g++.1 rename to examples/reax/ZnOH2/log.8Mar18.ZnOH2.g++.1 index 8fcc86dd17..58b1a36719 100644 --- a/examples/reax/ZnOH2/log.5Oct16.ZnOH2.g++.1 +++ b/examples/reax/ZnOH2/log.8Mar18.ZnOH2.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task # REAX potential for ZnOH2 system # ..... @@ -28,43 +29,53 @@ timestep 0.25 run 3000 Neighbor list info ... - 2 neighbor list requests update every 10 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 - binsize = 6 -> bins = 5 5 5 -Memory usage per processor = 17.485 Mbytes + binsize = 6, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 18.36 | 18.36 | 18.36 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7900.2668 0 -7900.2668 60.076093 - 3000 522.42599 -7928.9641 0 -7767.0098 -755.28778 -Loop time of 6.38119 on 1 procs for 3000 steps with 105 atoms + 3000 535.58577 -7934.7287 0 -7768.6948 -475.46237 +Loop time of 7.29784 on 1 procs for 3000 steps with 105 atoms -Performance: 10.155 ns/day, 2.363 hours/ns, 470.132 timesteps/s -99.0% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 8.879 ns/day, 2.703 hours/ns, 411.081 timesteps/s +97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 5.2711 | 5.2711 | 5.2711 | 0.0 | 82.60 -Neigh | 0.30669 | 0.30669 | 0.30669 | 0.0 | 4.81 -Comm | 0.015599 | 0.015599 | 0.015599 | 0.0 | 0.24 -Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 -Modify | 0.78376 | 0.78376 | 0.78376 | 0.0 | 12.28 -Other | | 0.004036 | | | 0.06 +Pair | 5.9988 | 5.9988 | 5.9988 | 0.0 | 82.20 +Neigh | 0.37455 | 0.37455 | 0.37455 | 0.0 | 5.13 +Comm | 0.019186 | 0.019186 | 0.019186 | 0.0 | 0.26 +Output | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.00 +Modify | 0.89915 | 0.89915 | 0.89915 | 0.0 | 12.32 +Other | | 0.006108 | | | 0.08 Nlocal: 105 ave 105 max 105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 649 ave 649 max 649 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3956 ave 3956 max 3956 min +Neighs: 3971 ave 3971 max 3971 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 3956 -Ave neighs/atom = 37.6762 +Total # of neighbors = 3971 +Ave neighs/atom = 37.819 Neighbor list builds = 300 Dangerous builds not checked Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:06 +Total wall time: 0:00:07 diff --git a/examples/reax/ZnOH2/log.5Oct16.ZnOH2.g++.4 b/examples/reax/ZnOH2/log.8Mar18.ZnOH2.g++.4 similarity index 51% rename from examples/reax/ZnOH2/log.5Oct16.ZnOH2.g++.4 rename to examples/reax/ZnOH2/log.8Mar18.ZnOH2.g++.4 index 104d806c33..77c5cbe1b7 100644 --- a/examples/reax/ZnOH2/log.5Oct16.ZnOH2.g++.4 +++ b/examples/reax/ZnOH2/log.8Mar18.ZnOH2.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task # REAX potential for ZnOH2 system # ..... @@ -28,40 +29,50 @@ timestep 0.25 run 3000 Neighbor list info ... - 2 neighbor list requests update every 10 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 - binsize = 6 -> bins = 5 5 5 -Memory usage per processor = 12.0066 Mbytes + binsize = 6, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 11.28 | 12.77 | 14.21 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7900.2668 0 -7900.2668 60.076093 - 3000 536.8256 -7935.1437 0 -7768.7255 -479.27959 -Loop time of 3.77632 on 4 procs for 3000 steps with 105 atoms + 3000 538.25796 -7935.6159 0 -7768.7536 -525.47078 +Loop time of 4.48824 on 4 procs for 3000 steps with 105 atoms -Performance: 17.160 ns/day, 1.399 hours/ns, 794.423 timesteps/s -99.0% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 14.438 ns/day, 1.662 hours/ns, 668.414 timesteps/s +97.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.7337 | 2.7808 | 2.8316 | 2.5 | 73.64 -Neigh | 0.13455 | 0.16558 | 0.19493 | 5.3 | 4.38 -Comm | 0.046741 | 0.099375 | 0.14663 | 13.6 | 2.63 -Output | 1.7881e-05 | 2.0027e-05 | 2.408e-05 | 0.1 | 0.00 -Modify | 0.69792 | 0.7275 | 0.75887 | 2.5 | 19.26 -Other | | 0.003084 | | | 0.08 +Pair | 3.1031 | 3.1698 | 3.2378 | 3.3 | 70.62 +Neigh | 0.16642 | 0.20502 | 0.25003 | 6.6 | 4.57 +Comm | 0.074932 | 0.14224 | 0.21025 | 15.6 | 3.17 +Output | 0.00011349 | 0.00011736 | 0.00012231 | 0.0 | 0.00 +Modify | 0.92089 | 0.96736 | 1.0083 | 3.2 | 21.55 +Other | | 0.003731 | | | 0.08 Nlocal: 26.25 ave 45 max 15 min Histogram: 1 0 2 0 0 0 0 0 0 1 Nghost: 399 ave 509 max 295 min Histogram: 1 0 0 0 2 0 0 0 0 1 -Neighs: 1150 ave 2061 max 701 min +Neighs: 1151.5 ave 2066 max 701 min Histogram: 1 2 0 0 0 0 0 0 0 1 -Total # of neighbors = 4600 -Ave neighs/atom = 43.8095 +Total # of neighbors = 4606 +Ave neighs/atom = 43.8667 Neighbor list 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1.4575953419115398e-02 -3.8575307452158376e-02 -1.5289570845150143e-02 +293 1.1695533411766636e-02 3.1524287197995153e-02 1.2872141480690781e-02 diff --git a/examples/reax/ci-reaxFF/ci-reaxFF_ZBL.dat b/examples/reax/ci-reaxFF/ci-reaxFF_ZBL.dat new file mode 100644 index 0000000000..27dcb26353 --- /dev/null +++ b/examples/reax/ci-reaxFF/ci-reaxFF_ZBL.dat @@ -0,0 +1,27016 @@ +#DATE: 2017-11-20 CONTRIBUTOR: Michal Kanski michal.kanski@uj.edu.pl CITATION: Michal Kanski, Dawid Maciazek, Zbigniew Postawa, Adri C.T. van Duin, Chowdhury Ashraf, and Barbara J. Garrison Development of a Charge-Implicit ReaxFF Potential for Hydrocarbon Systems, J. Phys. Chem. Lett., 2018, 9, pp 359–363 DOI: 10.1021/acs.jpclett.7b03155 +#Correcting potential for cireaxFF CC + +CC_cireaxFF +N 10000 R 0.0001 1.0 + +1 0.0001 136733542.9751030206680298 1195428517883.147460937500 +2 0.0002 62019291.9954997226595879 298856501708.918518066406 +3 0.0003 40435234.5333681330084801 132824647533.713272094727 +4 0.0004 30058327.2013075463473797 74713499107.498413085938 +5 0.0005 23931835.2749199047684669 47816339420.254402160645 +6 0.0006 19880741.4538086317479610 33205537001.971019744873 +7 0.0007 17000680.3891085945069790 24395684292.029701232910 +8 0.0008 14847008.6080189552158117 18677751329.763092041016 +9 0.0009 13175243.2629336398094893 14757555571.943220138550 +10 0.0010 11839692.3424190990626812 11953462838.347606658936 +11 0.0011 10748081.6230340171605349 9878751549.354024887085 +12 0.0012 9839105.8625555727630854 8300763660.214876174927 +13 0.0013 9070431.7690561469644308 7072718209.773627281189 +14 0.0014 8411880.7633069269359112 6098301905.210776329041 +15 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b/examples/reax/ci-reaxFF/control new file mode 100644 index 0000000000..f213657d10 --- /dev/null +++ b/examples/reax/ci-reaxFF/control @@ -0,0 +1 @@ +tabulate_long_range 30000 diff --git a/examples/reax/ci-reaxFF/ffield.ci-reax.CH b/examples/reax/ci-reaxFF/ffield.ci-reax.CH new file mode 100644 index 0000000000..6882da5d58 --- /dev/null +++ b/examples/reax/ci-reaxFF/ffield.ci-reax.CH @@ -0,0 +1,78 @@ +DATE: 2017-11-20 CONTRIBUTOR: Michal Kanski michal.kanski@uj.edu.pl CITATION: Michal Kanski, Dawid Maciazek, Zbigniew Postawa, Adri C.T. van Duin, Chowdhury Ashraf, and Barbara J. Garrison Development of a Charge-Implicit ReaxFF Potential for Hydrocarbon Systems, J. Phys. Chem. Lett., 2018, 9, pp 359–363, DOI: 10.1021/acs.jpclett.7b03155 + 39 ! Number of general parameters + 50.0000 !p(boc1) + 9.5469 !p(boc2) + 26.5405 !p(coa2) + 1.5105 !p(trip4) + 6.6630 !p(trip3) + 70.0000 !kc2 + 1.0588 !p(ovun6) + 4.6000 !p(trip2) + 12.1176 !p(ovun7) + 13.3056 !p(ovun8) + -70.1292 !p(trip1) + 0.0000 !Lower Taper-radius (swa) + 7.0000 !Upper Taper-radius (swb) + 0.0000 !not used + 33.8667 !p(val7) + 6.0891 !p(lp1) + 1.0563 !p(val9) + 2.0384 !p(val10) + 6.1431 !not used + 6.9290 !p(pen2) + 0.3989 !p(pen3) + 3.9954 !p(pen4) + 0.0000 !not used + 5.7796 !p(tor2) + 10.0000 !p(tor3) + 1.9487 !p(tor4) + 0.0000 !not used + 2.1645 !p(cot2) + 1.5591 !p(vdW1) + 0.1000 !Cutoff for bond order*100 (cutoff) + 2.1365 !p(coa4) + 0.6991 !p(ovun4) + 50.0000 !p(ovun3) + 1.8512 !p(val8) + 0.0000 !not used + 0.0000 !not used + 0.0000 !not used + 0.0000 !not used + 2.6962 !p(coa3) + 2 ! Nr of atoms; atomID;ro(sigma); Val;atom mass;Rvdw;Dij;gamma + alfa;gamma(w);Val(angle);p(ovun5);n.u.;chiEEM;etaEEM;n.u. + ro(pipi);p(lp2);Heat increment;p(boc4);p(boc3);p(boc5),n.u.;n.u. + p(ovun2);p(val3);n.u.;Val(boc);p(val5);n.u.;n.u.;n.u. + C 1.5807 4.0000 12.0000 2.1339 0.2705 0.9000 1.3561 4.0000 + 7.0578 2.2030 4.0000 33.2433 79.5548 1.0000 7.0000 0.0000 + 1.2857 0.0000 199.0303 25.5946 34.7987 33.8858 0.8563 0.0000 + -3.2763 4.0000 1.0564 4.0000 1.1829 1.8737 0.9340 10.7610 + H 0.8431 1.0000 1.0080 1.7993 0.0531 1.0206 -0.1000 1.0000 + 5.1365 2.3597 1.0000 0.0000 121.1250 1.0000 7.0000 1.0000 + -0.1000 0.0000 62.4879 1.7831 10.0956 1.5343 1.0698 0.0000 + -39.1433 2.0000 1.0338 1.0000 1.4937 1.4730 0.2395 9.1813 + 3 ! Nr of bonds; at1;at2;De(sigma);De(pi);De(pipi);p(be1);p(b + p(be2);p(bo3);p(bo4);n.u.;p(bo1);p(bo2) + 1 1 143.8966 78.5316 96.1991 -0.6337 -1.0884 1.0000 19.6513 0.4644 + 1.0466 -0.6287 8.3354 1.0000 -0.1410 7.4059 1.0000 0.0000 + 1 2 142.2786 0.0000 0.0000 -0.7910 0.0000 1.0000 7.6804 0.6354 + 8.9091 1.0000 0.0000 1.0000 -0.1759 9.1526 0.0000 0.0000 + 2 2 166.9928 0.0000 0.0000 -0.2894 0.0000 1.0000 9.0000 0.7986 + 22.4216 1.0000 0.0000 1.0000 -0.1025 5.0250 0.0000 0.0000 + 1 ! Nr of off-diagonal terms. at1;at2;Dij;RvdW;alfa;ro(sigma);r + 1 2 0.0384 1.4571 8.0036 1.4872 -1.0000 -1.0000 + 6 ! Nr of angles. at1;at2;at3;Thetao,o;p(val1);p(val2);p(coa1); + 1 1 1 66.9930 26.8666 1.3549 -0.9012 4.6851 18.8775 1.8087 + 1 1 2 65.9137 8.8776 9.1600 0.0000 0.3144 0.0000 4.3449 + 2 1 2 70.6653 32.2568 1.7885 0.0000 2.1528 0.0000 9.9760 + 1 2 2 0.0000 40.0000 1.0000 0.0000 3.2849 0.0000 9.0719 + 1 2 1 0.0000 33.4427 5.0679 0.0000 1.1188 0.0000 10.0000 + 2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400 + 6 ! Nr of torsions. at1;at2;at3;at4;;V1;V2;V3;p(tor1);p(cot1);n + 1 1 1 1 0.0500 17.1779 0.1145 -3.7630 -1.4900 0.0000 0.0000 + 1 1 1 2 -0.4619 27.8830 0.2611 -3.8205 -2.0485 0.0000 0.0000 + 2 1 1 2 0.1629 22.7282 0.3893 -2.9569 -7.8729 0.0000 0.0000 + 0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0 1 1 0 0.0000 50.0000 0.3000 -4.0000 -2.0000 0.0000 0.0000 + 0 ! Nr of hydrogen bonds. at1;at2;at3;r(hb);p(hb1);p(hb2);p(hb3 diff --git a/examples/reax/ci-reaxFF/in.ci-reax.CH b/examples/reax/ci-reaxFF/in.ci-reax.CH new file mode 100644 index 0000000000..b3a2406a56 --- /dev/null +++ b/examples/reax/ci-reaxFF/in.ci-reax.CH @@ -0,0 +1,19 @@ +#ci-reax potential for CH systems with tabulated ZBL correction +atom_style charge +units real + +read_data CH4.dat + +pair_style hybrid/overlay reax/c control checkqeq no table linear 11000 +pair_coeff * * reax/c ffield.ci-reax.CH C H +pair_coeff 1 1 table ci-reaxFF_ZBL.dat CC_cireaxFF +pair_coeff 1 2 table ci-reaxFF_ZBL.dat CH_cireaxFF +pair_coeff 2 2 table ci-reaxFF_ZBL.dat HH_cireaxFF + +timestep 0.25 +fix 1 all nve +fix 2 all temp/berendsen 500.0 500.0 100.0 + +#dump 1 all atom 30 dump.ci-reax.lammpstrj + +run 3000 diff --git a/examples/reax/ci-reaxFF/log.8Mar18.ci-reax.CH.g++.1 b/examples/reax/ci-reaxFF/log.8Mar18.ci-reax.CH.g++.1 new file mode 100644 index 0000000000..e966fd26b6 --- /dev/null +++ b/examples/reax/ci-reaxFF/log.8Mar18.ci-reax.CH.g++.1 @@ -0,0 +1,86 @@ +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task +#ci-reax potential for CH systems with tabulated ZBL correction +atom_style charge +units real + +read_data CH4.dat + orthogonal box = (0 0 0) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 315 atoms + reading velocities ... + 315 velocities + +pair_style hybrid/overlay reax/c control checkqeq no table linear 11000 +pair_coeff * * reax/c ffield.ci-reax.CH C H +Reading potential file ffield.ci-reax.CH with DATE: 2017-11-20 +pair_coeff 1 1 table ci-reaxFF_ZBL.dat CC_cireaxFF +WARNING: 2 of 10000 force values in table are inconsistent with -dE/dr. + Should only be flagged at inflection points (../pair_table.cpp:481) +pair_coeff 1 2 table ci-reaxFF_ZBL.dat CH_cireaxFF +WARNING: 2 of 11000 force values in table are inconsistent with -dE/dr. + Should only be flagged at inflection points (../pair_table.cpp:481) +pair_coeff 2 2 table ci-reaxFF_ZBL.dat HH_cireaxFF +WARNING: 2 of 6000 force values in table are inconsistent with -dE/dr. + Should only be flagged at inflection points (../pair_table.cpp:481) + +timestep 0.25 +fix 1 all nve +fix 2 all temp/berendsen 500.0 500.0 100.0 + +#dump 1 all atom 30 dump.ci-reax.lammpstrj + +run 3000 +WARNING: Total cutoff < 2*bond cutoff. May need to use an increased neighbor list skin. (../pair_reaxc.cpp:392) +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 9.5 + ghost atom cutoff = 9.5 + binsize = 4.75, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) pair table, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 43.46 | 43.46 | 43.46 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 508.42043 -28736.654 0 -28260.785 1678.3276 + 3000 480.41333 -28707.835 0 -28258.181 -3150.0762 +Loop time of 45.3959 on 1 procs for 3000 steps with 315 atoms + +Performance: 1.427 ns/day, 16.813 hours/ns, 66.085 timesteps/s +96.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 44.955 | 44.955 | 44.955 | 0.0 | 99.03 +Neigh | 0.29903 | 0.29903 | 0.29903 | 0.0 | 0.66 +Comm | 0.056547 | 0.056547 | 0.056547 | 0.0 | 0.12 +Output | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.00 +Modify | 0.058722 | 0.058722 | 0.058722 | 0.0 | 0.13 +Other | | 0.02632 | | | 0.06 + +Nlocal: 315 ave 315 max 315 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2056 ave 2056 max 2056 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 32754 ave 32754 max 32754 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 32754 +Ave neighs/atom = 103.981 +Neighbor list builds = 37 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:45 diff --git a/examples/reax/ci-reaxFF/log.8Mar18.ci-reax.CH.g++.4 b/examples/reax/ci-reaxFF/log.8Mar18.ci-reax.CH.g++.4 new file mode 100644 index 0000000000..ccc87b3536 --- /dev/null +++ b/examples/reax/ci-reaxFF/log.8Mar18.ci-reax.CH.g++.4 @@ -0,0 +1,86 @@ +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task +#ci-reax potential for CH systems with tabulated ZBL correction +atom_style charge +units real + +read_data CH4.dat + orthogonal box = (0 0 0) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 315 atoms + reading velocities ... + 315 velocities + +pair_style hybrid/overlay reax/c control checkqeq no table linear 11000 +pair_coeff * * reax/c ffield.ci-reax.CH C H +Reading potential file ffield.ci-reax.CH with DATE: 2017-11-20 +pair_coeff 1 1 table ci-reaxFF_ZBL.dat CC_cireaxFF +WARNING: 2 of 10000 force values in table are inconsistent with -dE/dr. + Should only be flagged at inflection points (../pair_table.cpp:481) +pair_coeff 1 2 table ci-reaxFF_ZBL.dat CH_cireaxFF +WARNING: 2 of 11000 force values in table are inconsistent with -dE/dr. + Should only be flagged at inflection points (../pair_table.cpp:481) +pair_coeff 2 2 table ci-reaxFF_ZBL.dat HH_cireaxFF +WARNING: 2 of 6000 force values in table are inconsistent with -dE/dr. + Should only be flagged at inflection points (../pair_table.cpp:481) + +timestep 0.25 +fix 1 all nve +fix 2 all temp/berendsen 500.0 500.0 100.0 + +#dump 1 all atom 30 dump.ci-reax.lammpstrj + +run 3000 +WARNING: Total cutoff < 2*bond cutoff. May need to use an increased neighbor list skin. (../pair_reaxc.cpp:392) +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 9.5 + ghost atom cutoff = 9.5 + binsize = 4.75, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) pair table, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 24.48 | 25.61 | 27.27 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 508.42043 -28736.654 0 -28260.785 1678.3276 + 3000 480.41333 -28707.835 0 -28258.181 -3150.0762 +Loop time of 24.7034 on 4 procs for 3000 steps with 315 atoms + +Performance: 2.623 ns/day, 9.149 hours/ns, 121.441 timesteps/s +95.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 18.945 | 21.367 | 24.046 | 39.3 | 86.49 +Neigh | 0.1456 | 0.15254 | 0.16101 | 1.6 | 0.62 +Comm | 0.39168 | 3.0859 | 5.5185 | 103.9 | 12.49 +Output | 3.5763e-05 | 4.065e-05 | 5.2452e-05 | 0.0 | 0.00 +Modify | 0.05831 | 0.068811 | 0.077666 | 2.9 | 0.28 +Other | | 0.0292 | | | 0.12 + +Nlocal: 78.75 ave 96 max 65 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Nghost: 1233 ave 1348 max 1116 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 9467.25 ave 12150 max 7160 min +Histogram: 1 1 0 0 0 0 0 1 0 1 + +Total # of neighbors = 37869 +Ave neighs/atom = 120.219 +Neighbor list builds = 37 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:24 diff --git a/examples/reax/log.5Oct16.reax.rdx.g++.1 b/examples/reax/log.5Oct16.reax.rdx.g++.1 deleted file mode 100644 index 08a24cf635..0000000000 --- a/examples/reax/log.5Oct16.reax.rdx.g++.1 +++ /dev/null @@ -1,101 +0,0 @@ -LAMMPS (5 Oct 2016) -# ReaxFF potential for RDX system - -units real - -atom_style charge -read_data data.rdx - orthogonal box = (35 35 35) to (48 48 48) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 21 atoms - -# reax args: hbcut hbnewflag tripflag precision - -pair_style reax 6.0 1 1 1.0e-6 -WARNING: The pair_style reax command will be deprecated soon - users should switch to pair_style reax/c (../pair_reax.cpp:49) -pair_coeff * * ffield.reax 1 2 3 4 - -compute reax all pair reax - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve - -thermo 10 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - -timestep 1.0 - -#dump 1 all custom 10 dump.reax.rdx id type q xs ys zs - -#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -run 100 -Neighbor list info ... - 1 neighbor list requests - update every 10 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25 -> bins = 3 3 3 -Memory usage per processor = 2.95105 Mbytes -Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - 0 0 -1885.1268 -1885.1268 27233.074 -2958.4712 79.527715 0.31082031 0 97.771125 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79971 0 168.88435 - 10 1281.7558 -1989.1322 -1912.7188 -19609.913 -2733.8828 -15.775275 0.20055725 0 55.020231 3.1070522 -77.710916 0 14.963568 -5.8082204 843.41939 -180.17724 0 107.5115 - 20 516.83079 -1941.677 -1910.8655 -12525.41 -2801.8626 7.4107974 0.073134188 0 81.986982 0.2281551 -57.494871 0 30.656735 -10.102557 877.78696 -158.93385 0 88.574158 - 30 467.2641 -1940.978 -1913.1215 -35957.487 -2755.021 -6.9179959 0.049322439 0 78.853175 0.13604392 -51.653634 0 19.862872 -9.7098575 853.79334 -151.232 0 80.861768 - 40 647.45541 -1951.1994 -1912.6006 -5883.7147 -2798.3556 17.334807 0.15102863 0 63.23512 0.18070931 -54.598962 0 17.325008 -12.052277 883.01667 -164.21335 0 96.777422 - 50 716.38057 -1949.4749 -1906.767 5473.2085 -2800.931 9.2056917 0.15413274 0 85.371449 3.2986106 -78.253597 0 34.861773 -8.5531236 882.01435 -193.85275 0 117.2096 - 60 1175.2707 -1975.9611 -1905.8959 -1939.4971 -2726.5816 -11.651982 0.24296788 0 48.320663 7.1799636 -75.363641 0 16.520132 -4.8869463 844.754 -194.23296 0 119.73837 - 70 1156.7 -1975.3486 -1906.3905 24628.344 -2880.5223 25.652478 0.26894312 0 83.724884 7.1049303 -68.700942 0 24.750744 -8.6338218 911.20067 -183.4058 0 113.21158 - 80 840.23687 -1955.4768 -1905.3851 -17731.383 -2755.7295 -8.0168306 0.13867962 0 86.14748 2.2387306 -76.945841 0 23.595858 -7.2609645 853.6346 -167.88289 0 94.603895 - 90 365.79169 -1926.406 -1904.5989 898.37155 -2842.183 47.368211 0.23109 0 92.288131 0.38031313 -61.361483 0 18.476377 -12.255472 900.24202 -186.48056 0 116.88831 - 100 801.32078 -1953.4177 -1905.646 -2417.5518 -2802.7244 4.6676973 0.18046558 0 76.730114 5.4177372 -77.102556 0 24.997234 -7.7554179 898.67306 -196.8912 0 120.38952 -Loop time of 0.512828 on 1 procs for 100 steps with 21 atoms - -Performance: 16.848 ns/day, 1.425 hours/ns, 194.997 timesteps/s -99.4% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.51126 | 0.51126 | 0.51126 | 0.0 | 99.69 -Neigh | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.14 -Comm | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.08 -Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.05 -Modify | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 -Other | | 0.000108 | | | 0.02 - -Nlocal: 21 ave 21 max 21 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 546 ave 546 max 546 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1106 ave 1106 max 1106 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1106 -Ave neighs/atom = 52.6667 -Neighbor list builds = 10 -Dangerous builds not checked -Total wall time: 0:00:00 diff --git a/examples/reax/log.5Oct16.reax.rdx.g++.4 b/examples/reax/log.5Oct16.reax.rdx.g++.4 deleted file mode 100644 index 2f052fbf74..0000000000 --- a/examples/reax/log.5Oct16.reax.rdx.g++.4 +++ /dev/null @@ -1,101 +0,0 @@ -LAMMPS (5 Oct 2016) -# ReaxFF potential for RDX system - -units real - -atom_style charge -read_data data.rdx - orthogonal box = (35 35 35) to (48 48 48) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 21 atoms - -# reax args: hbcut hbnewflag tripflag precision - -pair_style reax 6.0 1 1 1.0e-6 -WARNING: The pair_style reax command will be deprecated soon - users should switch to pair_style reax/c (../pair_reax.cpp:49) -pair_coeff * * ffield.reax 1 2 3 4 - -compute reax all pair reax - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve - -thermo 10 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - -timestep 1.0 - -#dump 1 all custom 10 dump.reax.rdx id type q xs ys zs - -#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -run 100 -Neighbor list info ... - 1 neighbor list requests - update every 10 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25 -> bins = 3 3 3 -Memory usage per processor = 3.0718 Mbytes -Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - 0 0 -1885.1268 -1885.1268 27233.074 -2958.4712 79.527715 0.31082031 0 97.771125 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79972 0 168.8843 - 10 1281.7558 -1989.1322 -1912.7188 -19609.913 -2733.8828 -15.775275 0.20055725 0 55.020231 3.1070523 -77.710916 0 14.963568 -5.8082204 843.41939 -180.17725 0 107.51148 - 20 516.8308 -1941.677 -1910.8655 -12525.411 -2801.8626 7.4107973 0.07313419 0 81.986982 0.2281551 -57.494871 0 30.656735 -10.102557 877.78696 -158.93385 0 88.574155 - 30 467.26411 -1940.978 -1913.1215 -35957.487 -2755.021 -6.9179966 0.049322437 0 78.853175 0.13604391 -51.653634 0 19.862872 -9.7098574 853.79333 -151.232 0 80.861765 - 40 647.45584 -1951.1994 -1912.6006 -5883.7102 -2798.3557 17.334812 0.15102857 0 63.235124 0.18070914 -54.598951 0 17.325006 -12.052278 883.01674 -164.21335 0 96.777418 - 50 716.38108 -1949.4679 -1906.76 5473.1803 -2800.9311 9.2057064 0.15413272 0 85.371443 3.2986124 -78.253597 0 34.861778 -8.5531235 882.01441 -193.85213 0 117.21596 - 60 1175.2703 -1975.9632 -1905.898 -1939.6676 -2726.5815 -11.652032 0.24296779 0 48.320636 7.1799647 -75.363643 0 16.520124 -4.8869416 844.75396 -194.25563 0 119.75889 - 70 1156.7016 -1975.3469 -1906.3887 24628.125 -2880.5225 25.65252 0.26894309 0 83.724869 7.1048931 -68.700978 0 24.750754 -8.6338341 911.20067 -183.41947 0 113.22722 - 80 840.3323 -1955.4867 -1905.3893 -17732.956 -2755.7336 -8.0168615 0.13869303 0 86.143454 2.2388975 -76.946365 0 23.594977 -7.2608903 853.63682 -167.88599 0 94.604168 - 90 365.75853 -1926.4192 -1904.6141 902.29004 -2842.1715 47.360077 0.23110905 0 92.28805 0.38040356 -61.364192 0 18.473252 -12.253964 900.23128 -186.47889 0 116.88518 - 100 801.64661 -1953.4392 -1905.6481 -2464.5533 -2802.6922 4.6510183 0.18048786 0 76.715675 5.41849 -77.102069 0 24.987058 -7.7531389 898.65974 -196.87724 0 120.37303 -Loop time of 0.405054 on 4 procs for 100 steps with 21 atoms - -Performance: 21.331 ns/day, 1.125 hours/ns, 246.881 timesteps/s -96.9% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.16194 | 0.24674 | 0.40012 | 18.4 | 60.92 -Neigh | 7.3671e-05 | 0.00024015 | 0.00053477 | 1.1 | 0.06 -Comm | 0.0037704 | 0.1575 | 0.24247 | 23.1 | 38.88 -Output | 0.00037122 | 0.00040913 | 0.0004406 | 0.1 | 0.10 -Modify | 4.22e-05 | 6.175e-05 | 8.3685e-05 | 0.2 | 0.02 -Other | | 0.0001087 | | | 0.03 - -Nlocal: 5.25 ave 15 max 0 min -Histogram: 1 0 2 0 0 0 0 0 0 1 -Nghost: 355.5 ave 432 max 282 min -Histogram: 1 0 0 0 1 1 0 0 0 1 -Neighs: 301.25 ave 827 max 0 min -Histogram: 1 0 2 0 0 0 0 0 0 1 - -Total # of neighbors = 1205 -Ave neighs/atom = 57.381 -Neighbor list builds = 10 -Dangerous builds not checked -Total wall time: 0:00:00 diff --git a/examples/reax/log.5Oct16.reaxc.rdx.g++.1 b/examples/reax/log.5Oct16.reaxc.rdx.g++.1 deleted file mode 100644 index 5c8bb737b9..0000000000 --- a/examples/reax/log.5Oct16.reaxc.rdx.g++.1 +++ /dev/null @@ -1,104 +0,0 @@ -LAMMPS (5 Oct 2016) -# ReaxFF potential for RDX system -# this run is equivalent to reax/in.reax.rdx - -units real - -atom_style charge -read_data data.rdx - orthogonal box = (35 35 35) to (48 48 48) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 21 atoms - -pair_style reax/c control.reax_c.rdx -pair_coeff * * ffield.reax C H O N -Reading potential file ffield.reax with DATE: 2010-02-19 - -compute reax all pair reax/c - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c - -thermo 10 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - -timestep 1.0 - -#dump 1 all atom 10 dump.reaxc.rdx - -#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -run 100 -Neighbor list info ... - 2 neighbor list requests - update every 10 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25 -> bins = 3 3 3 -Memory usage per processor = 14.4462 Mbytes -Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - 0 0 -1884.3081 -1884.3081 27186.181 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79931 0 168.88396 - 10 1288.6116 -1989.6644 -1912.8422 -19456.353 -2734.6769 -15.607221 0.2017796 0 54.629557 3.125229 -77.7067 0 14.933901 -5.8108541 843.92073 -180.43321 0 107.75935 - 20 538.95819 -1942.7037 -1910.5731 -10725.639 -2803.7394 7.9078269 0.07792668 0 81.610053 0.22951941 -57.557107 0 30.331207 -10.178049 878.99009 -159.68914 0 89.313379 - 30 463.09535 -1933.5765 -1905.9686 -33255.546 -2749.859 -8.0154745 0.02762893 0 81.627395 0.11972413 -50.262293 0 20.820303 -9.6327015 851.88715 -149.49499 0 79.205727 - 40 885.49171 -1958.9125 -1906.1229 -4814.6856 -2795.644 9.150669 0.13747498 0 70.947982 0.24360485 -57.862663 0 19.076496 -11.141218 873.73893 -159.99393 0 92.434096 - 50 861.16578 -1954.4599 -1903.1205 -1896.7713 -2784.845 3.8270515 0.15793266 0 79.851823 3.3492142 -78.06613 0 32.629016 -7.956541 872.81838 -190.98567 0 114.75995 - 60 1167.7852 -1971.8429 -1902.224 -3482.7305 -2705.863 -17.12171 0.22749077 0 44.507654 7.8560745 -74.788955 0 16.256483 -4.6046431 835.8304 -188.33691 0 114.19413 - 70 1439.9966 -1989.3024 -1903.4553 23845.651 -2890.7895 31.958845 0.26671721 0 85.758695 3.1803544 -71.002903 0 24.357134 -10.31131 905.86775 -175.38471 0 106.79648 - 80 502.39438 -1930.7544 -1900.8035 -20356.316 -2703.8115 -18.662467 0.11286011 0 99.804201 2.0329024 -76.171317 0 19.237028 -6.2786907 826.47451 -166.03125 0 92.539398 - 90 749.08499 -1946.9838 -1902.3262 17798.51 -2863.7576 42.068717 0.2433807 0 96.181613 0.96184887 -69.955448 0 24.615302 -11.582765 903.68818 -190.13843 0 120.69141 - 100 1109.6968 -1968.5874 -1902.4315 -4490.1018 -2755.8965 -7.1231014 0.21757699 0 61.806018 7.0827673 -75.645345 0 20.114997 -6.2371964 863.5635 -198.56976 0 122.09961 -Loop time of 0.362895 on 1 procs for 100 steps with 21 atoms - -Performance: 23.809 ns/day, 1.008 hours/ns, 275.562 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.34367 | 0.34367 | 0.34367 | 0.0 | 94.70 -Neigh | 0.0078354 | 0.0078354 | 0.0078354 | 0.0 | 2.16 -Comm | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.12 -Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.05 -Modify | 0.010645 | 0.010645 | 0.010645 | 0.0 | 2.93 -Other | | 0.0001094 | | | 0.03 - -Nlocal: 21 ave 21 max 21 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 546 ave 546 max 546 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1096 ave 1096 max 1096 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1096 -Ave neighs/atom = 52.1905 -Neighbor list builds = 10 -Dangerous builds not checked - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:00 diff --git a/examples/reax/log.5Oct16.reaxc.rdx.g++.4 b/examples/reax/log.5Oct16.reaxc.rdx.g++.4 deleted file mode 100644 index 10f11811cf..0000000000 --- a/examples/reax/log.5Oct16.reaxc.rdx.g++.4 +++ /dev/null @@ -1,104 +0,0 @@ -LAMMPS (5 Oct 2016) -# ReaxFF potential for RDX system -# this run is equivalent to reax/in.reax.rdx - -units real - -atom_style charge -read_data data.rdx - orthogonal box = (35 35 35) to (48 48 48) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 21 atoms - -pair_style reax/c control.reax_c.rdx -pair_coeff * * ffield.reax C H O N -Reading potential file ffield.reax with DATE: 2010-02-19 - -compute reax all pair reax/c - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c - -thermo 10 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - -timestep 1.0 - -#dump 1 all atom 10 dump.reaxc.rdx - -#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -run 100 -Neighbor list info ... - 2 neighbor list requests - update every 10 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25 -> bins = 3 3 3 -Memory usage per processor = 12.531 Mbytes -Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - 0 0 -1884.3081 -1884.3081 27186.18 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79953 0 168.88418 - 10 1288.6115 -1989.6644 -1912.8422 -19456.354 -2734.6769 -15.60722 0.2017796 0 54.629558 3.1252288 -77.7067 0 14.933901 -5.8108542 843.92073 -180.43321 0 107.75934 - 20 538.95831 -1942.7037 -1910.5731 -10725.671 -2803.7395 7.9078306 0.077926651 0 81.610051 0.22951926 -57.557099 0 30.331204 -10.178049 878.99014 -159.69268 0 89.316921 - 30 463.09502 -1933.5765 -1905.9685 -33255.512 -2749.8591 -8.015455 0.027628766 0 81.6274 0.11972393 -50.262275 0 20.820315 -9.6327041 851.88722 -149.49498 0 79.205714 - 40 885.49378 -1958.9125 -1906.1228 -4814.644 -2795.644 9.1506485 0.13747497 0 70.948 0.24360511 -57.862677 0 19.076502 -11.141216 873.73898 -159.99393 0 92.43409 - 50 861.16297 -1954.4602 -1903.1209 -1896.8002 -2784.8451 3.8270162 0.157933 0 79.851673 3.3492148 -78.066132 0 32.628944 -7.9565368 872.81852 -190.98572 0 114.76001 - 60 1167.7835 -1971.8433 -1902.2245 -3482.8296 -2705.8635 -17.121613 0.2274909 0 44.507674 7.85602 -74.788998 0 16.256483 -4.6046575 835.83058 -188.33691 0 114.19414 - 70 1439.9939 -1989.3026 -1903.4556 23846.042 -2890.7893 31.958672 0.26671708 0 85.758381 3.1804035 -71.002944 0 24.357195 -10.311284 905.8679 -175.38487 0 106.79661 - 80 502.39535 -1930.7548 -1900.8039 -20356.194 -2703.8126 -18.662209 0.11286005 0 99.803849 2.0329206 -76.171278 0 19.23716 -6.2787147 826.47505 -166.03123 0 92.539386 - 90 749.07874 -1946.9841 -1902.3269 17798.394 -2863.7576 42.068612 0.24338059 0 96.181423 0.96185061 -69.95542 0 24.615344 -11.582758 903.68812 -190.13826 0 120.69124 - 100 1109.6904 -1968.5879 -1902.4323 -4490.0667 -2755.8991 -7.1224194 0.21757691 0 61.805857 7.0827218 -75.645383 0 20.115437 -6.23727 863.56487 -198.56975 0 122.09963 -Loop time of 0.293673 on 4 procs for 100 steps with 21 atoms - -Performance: 29.420 ns/day, 0.816 hours/ns, 340.514 timesteps/s -99.1% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.24143 | 0.24223 | 0.24409 | 0.2 | 82.48 -Neigh | 0.003767 | 0.0049117 | 0.0061524 | 1.2 | 1.67 -Comm | 0.0030656 | 0.0048578 | 0.0057402 | 1.5 | 1.65 -Output | 0.00033545 | 0.00036347 | 0.00038052 | 0.1 | 0.12 -Modify | 0.039885 | 0.041207 | 0.042435 | 0.4 | 14.03 -Other | | 0.0001001 | | | 0.03 - -Nlocal: 5.25 ave 15 max 0 min -Histogram: 1 0 2 0 0 0 0 0 0 1 -Nghost: 355.5 ave 432 max 282 min -Histogram: 1 0 0 0 1 1 0 0 0 1 -Neighs: 298.75 ave 822 max 0 min -Histogram: 1 0 2 0 0 0 0 0 0 1 - -Total # of neighbors = 1195 -Ave neighs/atom = 56.9048 -Neighbor list builds = 10 -Dangerous builds not checked - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:00 diff --git a/examples/reax/log.8March18.reax.rdx.g++.1 b/examples/reax/log.8March18.reax.rdx.g++.1 new file mode 100644 index 0000000000..c2edc5d51f --- /dev/null +++ b/examples/reax/log.8March18.reax.rdx.g++.1 @@ -0,0 +1,107 @@ +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task +# ReaxFF potential for RDX system + +units real + +atom_style charge +read_data data.rdx + orthogonal box = (35 35 35) to (48 48 48) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 21 atoms + +# reax args: hbcut hbnewflag tripflag precision + +pair_style reax 6.0 1 1 1.0e-6 +WARNING: The pair_style reax command is unsupported. Please switch to pair_style reax/c instead (../pair_reax.cpp:49) +pair_coeff * * ffield.reax 1 2 3 4 + +compute reax all pair reax + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve + +thermo 10 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq + +timestep 1.0 + +#dump 1 all custom 10 dump.reax.rdx id type q xs ys zs + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +run 100 +Neighbor list info ... + update every 10 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.5 + ghost atom cutoff = 12.5 + binsize = 6.25, bins = 3 3 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair reax, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.278 | 3.278 | 3.278 Mbytes +Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq + 0 0 -1885.1269 -1885.1269 27233.074 -2958.4712 79.527715 0.31082031 0 97.771125 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79973 0 168.8842 + 10 1281.7558 -1989.1322 -1912.7188 -19609.913 -2733.8828 -15.775275 0.20055725 0 55.02023 3.1070523 -77.710916 0 14.963568 -5.8082203 843.41939 -180.17724 0 107.5115 + 20 516.83079 -1941.677 -1910.8655 -12525.412 -2801.8626 7.410797 0.073134186 0 81.986983 0.2281551 -57.494871 0 30.656735 -10.102557 877.78695 -158.93385 0 88.574159 + 30 467.26411 -1940.978 -1913.1215 -35957.489 -2755.021 -6.9179958 0.049322453 0 78.853173 0.13604393 -51.653635 0 19.862871 -9.7098575 853.79334 -151.232 0 80.86177 + 40 647.45528 -1951.1994 -1912.6006 -5883.713 -2798.3556 17.334814 0.15102862 0 63.235117 0.18070924 -54.598957 0 17.325007 -12.052278 883.0167 -164.21335 0 96.777424 + 50 716.38088 -1949.4735 -1906.7656 5473.1969 -2800.9309 9.2056861 0.15413274 0 85.371466 3.2986127 -78.253597 0 34.861774 -8.553123 882.01431 -193.85254 0 117.21068 + 60 1175.2705 -1975.961 -1905.8958 -1939.4966 -2726.5816 -11.651996 0.24296786 0 48.320654 7.1799691 -75.363638 0 16.520127 -4.8869441 844.75401 -194.23297 0 119.73841 + 70 1156.701 -1975.3497 -1906.3916 24628.304 -2880.5225 25.652501 0.26894311 0 83.724852 7.1049152 -68.70096 0 24.750735 -8.6338267 911.20079 -183.40562 0 113.21047 + 80 840.23677 -1955.4769 -1905.3851 -17731.334 -2755.7299 -8.0167723 0.1386797 0 86.147417 2.2387319 -76.945843 0 23.595869 -7.260968 853.63487 -167.88288 0 94.603961 + 90 365.79122 -1926.4061 -1904.599 898.38479 -2842.1832 47.368107 0.23109002 0 92.288071 0.38031213 -61.361485 0 18.476336 -12.25546 900.24233 -186.48046 0 116.88827 + 100 801.32158 -1953.418 -1905.6462 -2417.6887 -2802.7247 4.6676477 0.18046575 0 76.729987 5.4177322 -77.102566 0 24.997175 -7.7554074 898.67337 -196.89114 0 120.38946 +Loop time of 0.463306 on 1 procs for 100 steps with 21 atoms + +Performance: 18.649 ns/day, 1.287 hours/ns, 215.840 timesteps/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.46143 | 0.46143 | 0.46143 | 0.0 | 99.60 +Neigh | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.19 +Comm | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.09 +Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.07 +Modify | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 +Other | | 0.000124 | | | 0.03 + +Nlocal: 21 ave 21 max 21 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 546 ave 546 max 546 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1106 ave 1106 max 1106 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1106 +Ave neighs/atom = 52.6667 +Neighbor list builds = 10 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/reax/log.8March18.reax.rdx.g++.4 b/examples/reax/log.8March18.reax.rdx.g++.4 new file mode 100644 index 0000000000..9526e25661 --- /dev/null +++ b/examples/reax/log.8March18.reax.rdx.g++.4 @@ -0,0 +1,107 @@ +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task +# ReaxFF potential for RDX system + +units real + +atom_style charge +read_data data.rdx + orthogonal box = (35 35 35) to (48 48 48) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 21 atoms + +# reax args: hbcut hbnewflag tripflag precision + +pair_style reax 6.0 1 1 1.0e-6 +WARNING: The pair_style reax command is unsupported. Please switch to pair_style reax/c instead (../pair_reax.cpp:49) +pair_coeff * * ffield.reax 1 2 3 4 + +compute reax all pair reax + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve + +thermo 10 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq + +timestep 1.0 + +#dump 1 all custom 10 dump.reax.rdx id type q xs ys zs + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +run 100 +Neighbor list info ... + update every 10 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.5 + ghost atom cutoff = 12.5 + binsize = 6.25, bins = 3 3 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair reax, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.262 | 3.36 | 3.647 Mbytes +Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq + 0 0 -1885.1268 -1885.1268 27233.074 -2958.4712 79.527715 0.31082031 0 97.771125 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79972 0 168.88428 + 10 1281.7558 -1989.1322 -1912.7187 -19609.913 -2733.8828 -15.775275 0.20055725 0 55.020231 3.1070523 -77.710916 0 14.963568 -5.8082203 843.41939 -180.17724 0 107.51152 + 20 516.83079 -1941.677 -1910.8655 -12525.412 -2801.8626 7.410797 0.073134187 0 81.986983 0.2281551 -57.494871 0 30.656735 -10.102557 877.78695 -158.93385 0 88.574168 + 30 467.26411 -1940.978 -1913.1215 -35957.489 -2755.021 -6.9179959 0.049322449 0 78.853173 0.13604392 -51.653635 0 19.862871 -9.7098575 853.79334 -151.232 0 80.861765 + 40 647.45479 -1951.1995 -1912.6007 -5883.7199 -2798.3556 17.334805 0.15102868 0 63.235116 0.18070946 -54.59897 0 17.32501 -12.052277 883.0166 -164.21339 0 96.777473 + 50 716.37927 -1949.466 -1906.7582 5473.2486 -2800.9309 9.2056758 0.15413278 0 85.37143 3.2986099 -78.253596 0 34.861773 -8.5531243 882.01424 -193.85223 0 117.21791 + 60 1175.2698 -1975.9612 -1905.896 -1939.5206 -2726.5818 -11.651942 0.24296793 0 48.320679 7.1799538 -75.36365 0 16.520134 -4.8869515 844.75405 -194.23289 0 119.7383 + 70 1156.6963 -1975.3494 -1906.3915 24628.423 -2880.5221 25.65242 0.26894312 0 83.724787 7.1049615 -68.700925 0 24.750729 -8.6338123 911.2006 -183.40591 0 113.21091 + 80 840.238 -1955.4788 -1905.387 -17731.371 -2755.7301 -8.0167357 0.13868007 0 86.147246 2.2387405 -76.945868 0 23.595868 -7.2609697 853.6349 -167.88312 0 94.602512 + 90 365.78645 -1926.4072 -1904.6004 898.36945 -2842.1831 47.368307 0.23108998 0 92.288039 0.38031101 -61.361464 0 18.476388 -12.255481 900.24216 -186.48066 0 116.88716 + 100 801.31322 -1953.4165 -1905.6452 -2417.2041 -2802.7247 4.6678077 0.18046498 0 76.730367 5.4176812 -77.102592 0 24.9973 -7.7554425 898.6732 -196.89097 0 120.39043 +Loop time of 0.404551 on 4 procs for 100 steps with 21 atoms + +Performance: 21.357 ns/day, 1.124 hours/ns, 247.188 timesteps/s +97.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.2191 | 0.28038 | 0.39839 | 13.2 | 69.31 +Neigh | 5.8651e-05 | 0.00025928 | 0.00062203 | 0.0 | 0.06 +Comm | 0.0046599 | 0.12307 | 0.1845 | 19.9 | 30.42 +Output | 0.00055337 | 0.00062728 | 0.00071192 | 0.0 | 0.16 +Modify | 5.3167e-05 | 7.844e-05 | 0.00010109 | 0.0 | 0.02 +Other | | 0.0001363 | | | 0.03 + +Nlocal: 5.25 ave 15 max 0 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Nghost: 355.5 ave 432 max 282 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Neighs: 301.25 ave 827 max 0 min +Histogram: 1 0 2 0 0 0 0 0 0 1 + +Total # of neighbors = 1205 +Ave neighs/atom = 57.381 +Neighbor list builds = 10 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/reax/log.5Oct16.reax.tatb.g++.1 b/examples/reax/log.8March18.reax.tatb.g++.1 similarity index 61% rename from examples/reax/log.5Oct16.reax.tatb.g++.1 rename to examples/reax/log.8March18.reax.tatb.g++.1 index cc8d42a583..53d77cd1da 100644 --- a/examples/reax/log.5Oct16.reax.tatb.g++.1 +++ b/examples/reax/log.8March18.reax.tatb.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task # ReaxFF potential for TATB system units real @@ -12,7 +13,7 @@ read_data data.tatb # reax args: hbcut hbnewflag tripflag precision pair_style reax 6.0 1 1 1.0e-6 -WARNING: The pair_style reax command will be deprecated soon - users should switch to pair_style reax/c (../pair_reax.cpp:49) +WARNING: The pair_style reax command is unsupported. Please switch to pair_style reax/c instead (../pair_reax.cpp:49) pair_coeff * * ffield.reax 1 2 3 4 compute reax all pair reax @@ -54,34 +55,39 @@ fix 2 all reax/bonds 25 bonds.reax.tatb run 25 Neighbor list info ... - 1 neighbor list requests update every 5 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.5 ghost atom cutoff = 12.5 - binsize = 6.25 -> bins = 5 4 3 -Memory usage per processor = 6.61277 Mbytes + binsize = 6.25, bins = 5 4 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair reax, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq 0 0 -44767.08 -44767.08 7294.6353 -61120.591 486.4378 4.7236377 0 1568.024 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6378 0 6391.0231 - 5 0.63682807 -44767.737 -44767.01 8391.5966 -61118.763 486.82916 4.723415 0 1567.835 20.768662 -278.20804 -1557.6962 252.64683 -655.74117 18859.328 -8738.2727 0 6388.8127 - 10 2.4306957 -44769.41 -44766.635 11717.369 -61113.142 487.89093 4.7227063 0 1567.2936 20.705084 -274.37509 -1560.8546 252.87219 -655.43578 18850.19 -8731.0713 0 6381.7946 - 15 5.0590478 -44772.63 -44766.854 17125.033 -61103.34 489.28007 4.7214008 0 1566.4744 20.590604 -268.28963 -1566.5961 252.97781 -654.93836 18835.335 -8719.3112 0 6370.4665 - 20 8.0678579 -44775.923 -44766.713 24620.824 -61088.791 490.42346 4.7193467 0 1565.5541 20.415031 -260.38512 -1574.1001 253.39805 -654.26837 18815.312 -8703.3104 0 6355.1097 - 25 10.975539 -44777.231 -44764.701 34381.278 -61068.889 490.53149 4.7164093 0 1566.5715 20.169755 -251.2311 -1582.8552 253.88696 -653.46042 18790.855 -8683.8362 0 6336.3099 -Loop time of 7.48375 on 1 procs for 25 steps with 384 atoms + 5 0.63682806 -44767.737 -44767.01 8391.5964 -61118.763 486.82916 4.723415 0 1567.835 20.768662 -278.20804 -1557.6962 252.64683 -655.74117 18859.328 -8738.2728 0 6388.8127 + 10 2.4306958 -44769.409 -44766.634 11717.376 -61113.142 487.89093 4.7227063 0 1567.2936 20.705084 -274.37509 -1560.8546 252.87219 -655.43578 18850.19 -8731.0693 0 6381.7942 + 15 5.0590493 -44772.631 -44766.855 17125.067 -61103.34 489.28007 4.7214008 0 1566.4744 20.590604 -268.28962 -1566.5961 252.97781 -654.93836 18835.335 -8719.3013 0 6370.4551 + 20 8.067859 -44775.936 -44766.725 24620.627 -61088.791 490.42346 4.7193467 0 1565.5541 20.415031 -260.38512 -1574.1001 253.39805 -654.26837 18815.312 -8703.3748 0 6355.1614 + 25 10.975538 -44777.233 -44764.702 34381.173 -61068.889 490.53149 4.7164093 0 1566.5715 20.169755 -251.23109 -1582.8552 253.88696 -653.46042 18790.855 -8683.8691 0 6336.3409 +Loop time of 7.80129 on 1 procs for 25 steps with 384 atoms -Performance: 0.018 ns/day, 1330.444 hours/ns, 3.341 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.017 ns/day, 1386.896 hours/ns, 3.205 timesteps/s +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 7.4284 | 7.4284 | 7.4284 | 0.0 | 99.26 -Neigh | 0.051549 | 0.051549 | 0.051549 | 0.0 | 0.69 -Comm | 0.0021887 | 0.0021887 | 0.0021887 | 0.0 | 0.03 -Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 -Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.01 -Other | | 0.0003154 | | | 0.00 +Pair | 7.7384 | 7.7384 | 7.7384 | 0.0 | 99.19 +Neigh | 0.058615 | 0.058615 | 0.058615 | 0.0 | 0.75 +Comm | 0.0022428 | 0.0022428 | 0.0022428 | 0.0 | 0.03 +Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 +Modify | 0.0013618 | 0.0013618 | 0.0013618 | 0.0 | 0.02 +Other | | 0.0003309 | | | 0.00 Nlocal: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -94,4 +100,4 @@ Total # of neighbors = 286828 Ave neighs/atom = 746.948 Neighbor list builds = 5 Dangerous builds not checked -Total wall time: 0:00:07 +Total wall time: 0:00:08 diff --git a/examples/reax/log.5Oct16.reax.tatb.g++.4 b/examples/reax/log.8March18.reax.tatb.g++.4 similarity index 61% rename from examples/reax/log.5Oct16.reax.tatb.g++.4 rename to examples/reax/log.8March18.reax.tatb.g++.4 index 8fa9a608cf..e3acac9d0e 100644 --- a/examples/reax/log.5Oct16.reax.tatb.g++.4 +++ b/examples/reax/log.8March18.reax.tatb.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task # ReaxFF potential for TATB system units real @@ -12,7 +13,7 @@ read_data data.tatb # reax args: hbcut hbnewflag tripflag precision pair_style reax 6.0 1 1 1.0e-6 -WARNING: The pair_style reax command will be deprecated soon - users should switch to pair_style reax/c (../pair_reax.cpp:49) +WARNING: The pair_style reax command is unsupported. Please switch to pair_style reax/c instead (../pair_reax.cpp:49) pair_coeff * * ffield.reax 1 2 3 4 compute reax all pair reax @@ -54,34 +55,39 @@ fix 2 all reax/bonds 25 bonds.reax.tatb run 25 Neighbor list info ... - 1 neighbor list requests update every 5 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.5 ghost atom cutoff = 12.5 - binsize = 6.25 -> bins = 5 4 3 -Memory usage per processor = 4.03843 Mbytes + binsize = 6.25, bins = 5 4 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair reax, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.402 | 4.402 | 4.402 Mbytes Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq 0 0 -44767.08 -44767.08 7294.6353 -61120.591 486.4378 4.7236377 0 1568.024 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6378 0 6391.0231 - 5 0.63682726 -44767.816 -44767.089 8391.165 -61118.763 486.82916 4.723415 0 1567.835 20.768662 -278.20804 -1557.6962 252.64683 -655.74117 18859.328 -8738.3995 0 6388.86 - 10 2.4306905 -44769.408 -44766.633 11717.247 -61113.142 487.89094 4.7227063 0 1567.2936 20.705084 -274.3751 -1560.8546 252.87219 -655.43578 18850.19 -8731.0965 0 6381.8216 - 15 5.0590422 -44772.626 -44766.85 17124.943 -61103.34 489.2801 4.7214008 0 1566.4744 20.590604 -268.28963 -1566.5961 252.97781 -654.93836 18835.335 -8719.3383 0 6370.4973 - 20 8.0678512 -44775.934 -44766.723 24620.531 -61088.791 490.42349 4.7193467 0 1565.5541 20.415031 -260.38513 -1574.1001 253.39804 -654.26837 18815.312 -8703.4033 0 6355.1921 - 25 10.97553 -44777.231 -44764.701 34381.242 -61068.889 490.53154 4.7164093 0 1566.5715 20.169755 -251.23111 -1582.8552 253.88696 -653.46042 18790.855 -8683.8451 0 6336.3185 -Loop time of 3.27945 on 4 procs for 25 steps with 384 atoms + 5 0.63682727 -44767.816 -44767.089 8391.1708 -61118.763 486.82916 4.723415 0 1567.835 20.768662 -278.20804 -1557.6962 252.64683 -655.74117 18859.328 -8738.3973 0 6388.8581 + 10 2.4306941 -44769.405 -44766.63 11717.306 -61113.142 487.89094 4.7227063 0 1567.2936 20.705084 -274.3751 -1560.8546 252.87219 -655.43578 18850.19 -8731.08 0 6381.8083 + 15 5.0590444 -44772.6 -44766.824 17125.207 -61103.34 489.28008 4.7214008 0 1566.4744 20.590604 -268.28963 -1566.5961 252.97781 -654.93836 18835.335 -8719.2653 0 6370.4505 + 20 8.0678523 -44775.983 -44766.772 24620.114 -61088.791 490.42348 4.7193467 0 1565.5541 20.415031 -260.38513 -1574.1001 253.39804 -654.26837 18815.312 -8703.5228 0 6355.2629 + 25 10.975532 -44777.234 -44764.704 34381.065 -61068.889 490.53151 4.7164093 0 1566.5715 20.169755 -251.23111 -1582.8552 253.88696 -653.46042 18790.855 -8683.898 0 6336.3682 +Loop time of 3.74388 on 4 procs for 25 steps with 384 atoms -Performance: 0.041 ns/day, 583.013 hours/ns, 7.623 timesteps/s -99.8% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.036 ns/day, 665.579 hours/ns, 6.678 timesteps/s +98.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.0329 | 3.1456 | 3.2612 | 5.2 | 95.92 -Neigh | 0.011087 | 0.011261 | 0.011608 | 0.2 | 0.34 -Comm | 0.0057111 | 0.12121 | 0.23398 | 26.2 | 3.70 -Output | 0.00039172 | 0.0005855 | 0.00080633 | 0.6 | 0.02 -Modify | 0.00035787 | 0.00059456 | 0.00082469 | 0.7 | 0.02 -Other | | 0.0002265 | | | 0.01 +Pair | 3.478 | 3.6025 | 3.7215 | 4.8 | 96.22 +Neigh | 0.012731 | 0.01299 | 0.013174 | 0.2 | 0.35 +Comm | 0.0073411 | 0.12653 | 0.25119 | 25.4 | 3.38 +Output | 0.00050354 | 0.00081849 | 0.0011628 | 0.0 | 0.02 +Modify | 0.00049281 | 0.00082356 | 0.001157 | 0.0 | 0.02 +Other | | 0.0002663 | | | 0.01 Nlocal: 96 ave 96 max 96 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/reax/log.8March18.reaxc.rdx.g++.1 b/examples/reax/log.8March18.reaxc.rdx.g++.1 new file mode 100644 index 0000000000..4ae10e3f52 --- /dev/null +++ b/examples/reax/log.8March18.reaxc.rdx.g++.1 @@ -0,0 +1,115 @@ +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task +# ReaxFF potential for RDX system +# this run is equivalent to reax/in.reax.rdx + +units real + +atom_style charge +read_data data.rdx + orthogonal box = (35 35 35) to (48 48 48) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 21 atoms + +pair_style reax/c control.reax_c.rdx +pair_coeff * * ffield.reax C H O N +Reading potential file ffield.reax with DATE: 2010-02-19 + +compute reax all pair reax/c + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c + +thermo 10 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq + +timestep 1.0 + +#dump 1 all atom 10 dump.reaxc.rdx + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +run 100 +Neighbor list info ... + update every 10 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.5 + ghost atom cutoff = 12.5 + binsize = 6.25, bins = 3 3 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 15.28 | 15.28 | 15.28 Mbytes +Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq + 0 0 -1884.3081 -1884.3081 27186.181 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79937 0 168.88402 + 10 1288.6114 -1989.6644 -1912.8422 -19456.35 -2734.6769 -15.607219 0.20177961 0 54.629556 3.1252294 -77.7067 0 14.933901 -5.8108541 843.92074 -180.43322 0 107.75935 + 20 538.95849 -1942.7037 -1910.5731 -10725.658 -2803.7395 7.9078331 0.077926702 0 81.610043 0.22951937 -57.557104 0 30.331203 -10.178049 878.99015 -159.69092 0 89.315159 + 30 463.09542 -1933.5765 -1905.9685 -33255.507 -2749.8591 -8.0154628 0.027628767 0 81.627403 0.11972403 -50.262284 0 20.82032 -9.6327022 851.88722 -149.495 0 79.205731 + 40 885.49449 -1958.9126 -1906.1228 -4814.7123 -2795.644 9.1506221 0.1374749 0 70.948046 0.24360579 -57.8627 0 19.076515 -11.141211 873.73892 -159.9939 0 92.434059 + 50 861.1646 -1954.4599 -1903.1206 -1896.7387 -2784.8446 3.8269113 0.1579328 0 79.851775 3.3492107 -78.066127 0 32.628975 -7.9565255 872.81826 -190.98565 0 114.75994 + 60 1167.785 -1971.8432 -1902.2243 -3482.6975 -2705.8638 -17.121582 0.22749067 0 44.507705 7.856069 -74.788959 0 16.256519 -4.6046602 835.8308 -188.33691 0 114.19414 + 70 1439.9947 -1989.3024 -1903.4554 23845.067 -2890.7896 31.958874 0.26671735 0 85.758608 3.1803486 -71.002907 0 24.357106 -10.311315 905.86799 -175.38482 0 106.79659 + 80 502.40024 -1930.7547 -1900.8035 -20356.557 -2703.8096 -18.663105 0.11286226 0 99.803799 2.0329394 -76.171387 0 19.236609 -6.2786041 826.47358 -166.03157 0 92.539694 + 90 749.09267 -1946.9834 -1902.3254 17798.812 -2863.7586 42.068927 0.24338042 0 96.18195 0.96181754 -69.955528 0 24.61541 -11.58277 903.68895 -190.13838 0 120.69139 + 100 1109.7046 -1968.5875 -1902.4311 -4490.6736 -2755.8953 -7.1235173 0.21757663 0 61.806405 7.0825933 -75.645487 0 20.114745 -6.2371664 863.56285 -198.56939 0 122.09923 +Loop time of 0.395195 on 1 procs for 100 steps with 21 atoms + +Performance: 21.863 ns/day, 1.098 hours/ns, 253.039 timesteps/s +99.3% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.3722 | 0.3722 | 0.3722 | 0.0 | 94.18 +Neigh | 0.0098455 | 0.0098455 | 0.0098455 | 0.0 | 2.49 +Comm | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.12 +Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.09 +Modify | 0.012187 | 0.012187 | 0.012187 | 0.0 | 3.08 +Other | | 0.0001521 | | | 0.04 + +Nlocal: 21 ave 21 max 21 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 546 ave 546 max 546 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1096 ave 1096 max 1096 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1096 +Ave neighs/atom = 52.1905 +Neighbor list builds = 10 +Dangerous builds not checked + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:00 diff --git a/examples/reax/log.8March18.reaxc.rdx.g++.4 b/examples/reax/log.8March18.reaxc.rdx.g++.4 new file mode 100644 index 0000000000..6ea4835402 --- /dev/null +++ b/examples/reax/log.8March18.reaxc.rdx.g++.4 @@ -0,0 +1,115 @@ +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task +# ReaxFF potential for RDX system +# this run is equivalent to reax/in.reax.rdx + +units real + +atom_style charge +read_data data.rdx + orthogonal box = (35 35 35) to (48 48 48) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 21 atoms + +pair_style reax/c control.reax_c.rdx +pair_coeff * * ffield.reax C H O N +Reading potential file ffield.reax with DATE: 2010-02-19 + +compute reax all pair reax/c + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c + +thermo 10 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq + +timestep 1.0 + +#dump 1 all atom 10 dump.reaxc.rdx + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +run 100 +Neighbor list info ... + update every 10 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.5 + ghost atom cutoff = 12.5 + binsize = 6.25, bins = 3 3 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 10.37 | 11.76 | 13.34 Mbytes +Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq + 0 0 -1884.3081 -1884.3081 27186.178 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79988 0 168.88453 + 10 1288.6115 -1989.6644 -1912.8422 -19456.354 -2734.6769 -15.60722 0.2017796 0 54.629558 3.1252286 -77.7067 0 14.933902 -5.8108544 843.92073 -180.43321 0 107.75934 + 20 538.95818 -1942.7037 -1910.5731 -10725.623 -2803.7394 7.9078307 0.077926702 0 81.61005 0.22951942 -57.557107 0 30.331206 -10.178049 878.9901 -159.68951 0 89.313749 + 30 463.09514 -1933.5765 -1905.9685 -33255.525 -2749.859 -8.0154737 0.027628797 0 81.627408 0.11972402 -50.262283 0 20.82031 -9.6327021 851.88715 -149.49499 0 79.205724 + 40 885.49412 -1958.9125 -1906.1227 -4814.6606 -2795.6439 9.150622 0.13747487 0 70.948029 0.24360517 -57.862679 0 19.076509 -11.141214 873.7389 -159.99392 0 92.434078 + 50 861.16393 -1954.46 -1903.1207 -1896.7323 -2784.8449 3.8270197 0.1579328 0 79.851743 3.3492115 -78.066132 0 32.628992 -7.9565379 872.81841 -190.98568 0 114.75996 + 60 1167.7846 -1971.8432 -1902.2243 -3482.8111 -2705.8633 -17.121657 0.2274907 0 44.507681 7.8560366 -74.788989 0 16.256493 -4.6046537 835.8305 -188.33687 0 114.1941 + 70 1439.9942 -1989.3023 -1903.4554 23845.444 -2890.7894 31.958784 0.26671721 0 85.758586 3.1803655 -71.002918 0 24.357158 -10.311304 905.86792 -175.38481 0 106.79657 + 80 502.3975 -1930.7546 -1900.8036 -20356.439 -2703.8105 -18.662812 0.11286123 0 99.80391 2.0329293 -76.171334 0 19.236803 -6.2786439 826.47397 -166.03141 0 92.539551 + 90 749.09048 -1946.9837 -1902.3258 17798.718 -2863.7582 42.068719 0.24338057 0 96.181773 0.96183581 -69.955529 0 24.615414 -11.582758 903.68862 -190.1384 0 120.69139 + 100 1109.6999 -1968.5875 -1902.4314 -4490.3728 -2755.8964 -7.1231468 0.21757685 0 61.806149 7.0826648 -75.645428 0 20.115002 -6.2371958 863.56343 -198.56957 0 122.09942 +Loop time of 0.329552 on 4 procs for 100 steps with 21 atoms + +Performance: 26.217 ns/day, 0.915 hours/ns, 303.443 timesteps/s +96.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.26372 | 0.26499 | 0.26754 | 0.3 | 80.41 +Neigh | 0.0045478 | 0.0062494 | 0.0076699 | 1.5 | 1.90 +Comm | 0.0041637 | 0.0064691 | 0.0080271 | 1.8 | 1.96 +Output | 0.00054169 | 0.00056636 | 0.00060368 | 0.0 | 0.17 +Modify | 0.049433 | 0.051134 | 0.05311 | 0.6 | 15.52 +Other | | 0.000141 | | | 0.04 + +Nlocal: 5.25 ave 15 max 0 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Nghost: 355.5 ave 432 max 282 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Neighs: 298.75 ave 822 max 0 min +Histogram: 1 0 2 0 0 0 0 0 0 1 + +Total # of neighbors = 1195 +Ave neighs/atom = 56.9048 +Neighbor list builds = 10 +Dangerous builds not checked + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:00 diff --git a/examples/reax/log.5Oct16.reaxc.tatb.g++.1 b/examples/reax/log.8March18.reaxc.tatb.g++.1 similarity index 57% rename from examples/reax/log.5Oct16.reaxc.tatb.g++.1 rename to examples/reax/log.8March18.reaxc.tatb.g++.1 index deb1c5f1d7..ac5537bba4 100644 --- a/examples/reax/log.5Oct16.reaxc.tatb.g++.1 +++ b/examples/reax/log.8March18.reaxc.tatb.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task # ReaxFF potential for TATB system # this run is equivalent to reax/in.reax.tatb, @@ -56,34 +57,44 @@ fix 3 all reax/c/species 1 5 5 species.tatb run 25 Neighbor list info ... - 2 neighbor list requests update every 5 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.5 ghost atom cutoff = 12.5 - binsize = 6.25 -> bins = 5 4 3 -Memory usage per processor = 155.82 Mbytes + binsize = 6.25, bins = 5 4 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 176.7 | 176.7 | 176.7 Mbytes Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - 0 0 -44760.998 -44760.998 7827.7879 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6394 0 6391.0274 - 5 0.61603942 -44761.698 -44760.994 8934.6281 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.193 0 6388.6691 - 10 2.3525551 -44763.227 -44760.541 12288.607 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50358 -1560.7569 252.85309 -655.44063 18850.391 -8730.9688 0 6381.7066 - 15 4.9013326 -44766.36 -44760.764 17717.015 -61103.434 489.14721 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.237 0 6370.4033 - 20 7.829471 -44769.686 -44760.747 25205.558 -61089.006 490.21313 4.719302 0 1571.7022 20.420943 -260.85565 -1573.7378 253.3539 -654.31623 18816.07 -8703.5091 0 6355.2604 - 25 10.697926 -44772.904 -44760.691 34232.793 -61069.308 490.25886 4.7163736 0 1570.7397 20.181346 -251.91377 -1582.3261 253.82253 -653.53184 18791.975 -8684.3608 0 6336.8416 -Loop time of 4.34725 on 1 procs for 25 steps with 384 atoms + 0 0 -44760.998 -44760.998 7827.7874 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6395 0 6391.0275 + 5 0.61603968 -44761.698 -44760.994 8934.6347 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.1911 0 6388.6671 + 10 2.3525551 -44763.227 -44760.541 12288.583 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50357 -1560.7569 252.85309 -655.44063 18850.391 -8730.9768 0 6381.7146 + 15 4.9013279 -44766.36 -44760.764 17717.01 -61103.434 489.14722 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.2375 0 6370.4038 + 20 7.8294645 -44769.686 -44760.747 25205.624 -61089.006 490.21314 4.719302 0 1571.7022 20.420943 -260.85564 -1573.7378 253.3539 -654.31623 18816.07 -8703.4889 0 6355.2402 + 25 10.697904 -44772.904 -44760.691 34232.965 -61069.308 490.25888 4.7163736 0 1570.7397 20.181346 -251.91377 -1582.3261 253.82253 -653.53184 18791.975 -8684.3125 0 6336.7934 +Loop time of 4.72562 on 1 procs for 25 steps with 384 atoms -Performance: 0.031 ns/day, 772.845 hours/ns, 5.751 timesteps/s -99.8% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.029 ns/day, 840.110 hours/ns, 5.290 timesteps/s +99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.5264 | 3.5264 | 3.5264 | 0.0 | 81.12 -Neigh | 0.40335 | 0.40335 | 0.40335 | 0.0 | 9.28 -Comm | 0.0021031 | 0.0021031 | 0.0021031 | 0.0 | 0.05 -Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.00 -Modify | 0.41479 | 0.41479 | 0.41479 | 0.0 | 9.54 -Other | | 0.0004084 | | | 0.01 +Pair | 3.775 | 3.775 | 3.775 | 0.0 | 79.88 +Neigh | 0.47047 | 0.47047 | 0.47047 | 0.0 | 9.96 +Comm | 0.0025151 | 0.0025151 | 0.0025151 | 0.0 | 0.05 +Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.01 +Modify | 0.47676 | 0.47676 | 0.47676 | 0.0 | 10.09 +Other | | 0.0005293 | | | 0.01 Nlocal: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -99,4 +110,4 @@ Dangerous builds not checked Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:04 +Total wall time: 0:00:05 diff --git a/examples/reax/log.5Oct16.reaxc.tatb.g++.4 b/examples/reax/log.8March18.reaxc.tatb.g++.4 similarity index 57% rename from examples/reax/log.5Oct16.reaxc.tatb.g++.4 rename to examples/reax/log.8March18.reaxc.tatb.g++.4 index 064a4da54c..12558be68a 100644 --- a/examples/reax/log.5Oct16.reaxc.tatb.g++.4 +++ b/examples/reax/log.8March18.reaxc.tatb.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task # ReaxFF potential for TATB system # this run is equivalent to reax/in.reax.tatb, @@ -56,34 +57,44 @@ fix 3 all reax/c/species 1 5 5 species.tatb run 25 Neighbor list info ... - 2 neighbor list requests update every 5 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.5 ghost atom cutoff = 12.5 - binsize = 6.25 -> bins = 5 4 3 -Memory usage per processor = 105.386 Mbytes + binsize = 6.25, bins = 5 4 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 118 | 118 | 118 Mbytes Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - 0 0 -44760.998 -44760.998 7827.7867 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6397 0 6391.0277 - 5 0.61603967 -44761.698 -44760.994 8934.6339 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.1905 0 6388.6665 - 10 2.3525545 -44763.227 -44760.541 12288.586 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50357 -1560.7569 252.85309 -655.44063 18850.391 -8730.9762 0 6381.714 - 15 4.9013281 -44766.36 -44760.764 17716.982 -61103.434 489.14722 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.2476 0 6370.4138 - 20 7.8294637 -44769.686 -44760.747 25205.512 -61089.006 490.21314 4.719302 0 1571.7022 20.420943 -260.85565 -1573.7378 253.3539 -654.31623 18816.07 -8703.518 0 6355.2692 - 25 10.697905 -44772.904 -44760.691 34232.815 -61069.308 490.25887 4.7163736 0 1570.7397 20.181346 -251.91377 -1582.3261 253.82253 -653.53184 18791.975 -8684.3481 0 6336.829 -Loop time of 2.60733 on 4 procs for 25 steps with 384 atoms + 0 0 -44760.998 -44760.998 7827.7866 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6398 0 6391.0277 + 5 0.61603968 -44761.698 -44760.994 8934.6335 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.1906 0 6388.6666 + 10 2.3525544 -44763.227 -44760.541 12288.587 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50357 -1560.7569 252.85309 -655.44063 18850.391 -8730.9764 0 6381.7141 + 15 4.9013311 -44766.36 -44760.764 17716.955 -61103.434 489.14721 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.2558 0 6370.4221 + 20 7.8294715 -44769.686 -44760.747 25205.613 -61089.006 490.21314 4.7193021 0 1571.7022 20.420943 -260.85564 -1573.7378 253.3539 -654.31623 18816.07 -8703.4906 0 6355.2419 + 25 10.697924 -44772.904 -44760.691 34232.794 -61069.308 490.25886 4.7163736 0 1570.7397 20.181347 -251.91376 -1582.3261 253.82253 -653.53183 18791.975 -8684.3641 0 6336.8449 +Loop time of 2.84068 on 4 procs for 25 steps with 384 atoms -Performance: 0.052 ns/day, 463.526 hours/ns, 9.588 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.048 ns/day, 505.009 hours/ns, 8.801 timesteps/s +98.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.1835 | 2.1843 | 2.1854 | 0.0 | 83.77 -Neigh | 0.22091 | 0.22364 | 0.22821 | 0.6 | 8.58 -Comm | 0.005677 | 0.0069622 | 0.0078082 | 1.0 | 0.27 -Output | 0.00036621 | 0.0028675 | 0.0037034 | 2.7 | 0.11 -Modify | 0.18736 | 0.18921 | 0.19102 | 0.4 | 7.26 -Other | | 0.0003636 | | | 0.01 +Pair | 2.3253 | 2.328 | 2.3305 | 0.2 | 81.95 +Neigh | 0.2589 | 0.26458 | 0.26897 | 0.7 | 9.31 +Comm | 0.0094428 | 0.012062 | 0.014872 | 2.3 | 0.42 +Output | 0.00043392 | 0.0042209 | 0.0054941 | 3.4 | 0.15 +Modify | 0.22563 | 0.23134 | 0.23579 | 0.8 | 8.14 +Other | | 0.0005122 | | | 0.02 Nlocal: 96 ave 96 max 96 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -99,4 +110,4 @@ Dangerous builds not checked Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:02 +Total wall time: 0:00:03 diff --git a/examples/rigid/bodies.txt b/examples/rigid/bodies.txt new file mode 100644 index 0000000000..ddca2c7539 --- /dev/null +++ b/examples/rigid/bodies.txt @@ -0,0 +1,83 @@ +81 +1 1 +2 1 +3 1 +4 1 +5 1 +6 1 +7 1 +8 1 +9 1 +10 2 +11 2 +12 2 +13 2 +14 2 +15 2 +16 2 +17 2 +18 2 +19 3 +20 3 +21 3 +22 3 +23 3 +24 3 +25 3 +26 3 +27 3 +28 4 +29 4 +30 4 +31 4 +32 4 +33 4 +34 4 +35 4 +36 4 +37 5 +38 5 +39 5 +40 5 +41 5 +42 5 +43 5 +44 5 +45 5 +46 6 +47 6 +48 6 +49 6 +50 6 +51 6 +52 6 +53 6 +54 6 +55 7 +56 7 +57 7 +58 7 +59 7 +60 7 +61 7 +62 7 +63 7 +64 8 +65 8 +66 8 +67 8 +68 8 +69 8 +70 8 +71 8 +72 8 +73 9 +74 9 +75 9 +76 9 +77 9 +78 9 +79 9 +80 9 +81 9 + diff --git a/examples/rigid/data.rigid-property b/examples/rigid/data.rigid-property new file mode 100644 index 0000000000..66fc42d2d2 --- /dev/null +++ b/examples/rigid/data.rigid-property @@ -0,0 +1,185 @@ +# LAMMPS data file for rigid bodies + +81 atoms +1 atom types + +-12 12 xlo xhi +-12 12 ylo yhi +-12 12 zlo zhi + +Masses + +1 1 + +Pair Coeffs + +1 1 1 + +Atoms + +1 1 0 0 0 +2 1 0 1 0 +3 1 0 0.5 0 +4 1 0.5 0 0 +5 1 0.5 0.5 1 +6 1 1 0.5 0 +7 1 0.5 1 0 +8 1 1 0 0 +9 1 1 1 0 +10 1 2 1 0 +11 1 1 2 0 +12 1 1.5 2 0 +13 1 1.5 1 0 +14 1 1 1.5 0 +15 1 1.5 1.5 1 +16 1 2 1.5 0 +17 1 2 2 0 +18 1 2 3 0 +19 1 2 2.5 0 +20 1 2.5 2 0 +21 1 2.5 2.5 1 +22 1 3 2.5 0 +23 1 2.5 3 0 +24 1 3 2 0 +25 1 3 3 0 +26 1 4 3 0 +27 1 3 4 0 +28 1 3.5 4 0 +29 1 3.5 3 0 +30 1 3 3.5 0 +31 1 3.5 3.5 1 +32 1 4 3.5 0 +33 1 4 4 0 +34 1 4 5 0 +35 1 4 4.5 0 +36 1 4.5 4 0 +37 1 4.5 4.5 1 +38 1 5 4.5 0 +39 1 4.5 5 0 +40 1 5 4 0 +41 1 5 5 0 +42 1 6 5 0 +43 1 5 6 0 +44 1 5.5 6 0 +45 1 5.5 5 0 +46 1 5 5.5 0 +47 1 5.5 5.5 1 +48 1 6 5.5 0 +49 1 6 6 0 +50 1 6 7 0 +51 1 6 6.5 0 +52 1 6.5 6 0 +53 1 6.5 6.5 1 +54 1 7 6.5 0 +55 1 6.5 7 0 +56 1 7 6 0 +57 1 7 7 0 +58 1 8 7 0 +59 1 7 8 0 +60 1 7.5 8 0 +61 1 7.5 7 0 +62 1 7 7.5 0 +63 1 7.5 7.5 1 +64 1 8 7.5 0 +65 1 8 8 0 +66 1 8 9 0 +67 1 8 8.5 0 +68 1 8.5 8 0 +69 1 8.5 8.5 1 +70 1 9 8.5 0 +71 1 8.5 9 0 +72 1 9 8 0 +73 1 9 9 0 +74 1 10 9 0 +75 1 9 10 0 +76 1 9.5 10 0 +77 1 9.5 9 0 +78 1 9 9.5 0 +79 1 9.5 9.5 1 +80 1 10 9.5 0 +81 1 10 10 0 + +Bodies + +1 1 +2 1 +3 1 +4 1 +5 1 +6 1 +7 1 +8 1 +9 1 +10 2 +11 2 +12 2 +13 2 +14 2 +15 2 +16 2 +17 2 +18 2 +19 3 +20 3 +21 3 +22 3 +23 3 +24 3 +25 3 +26 3 +27 3 +28 4 +29 4 +30 4 +31 4 +32 4 +33 4 +34 4 +35 4 +36 4 +37 5 +38 5 +39 5 +40 5 +41 5 +42 5 +43 5 +44 5 +45 5 +46 6 +47 6 +48 6 +49 6 +50 6 +51 6 +52 6 +53 6 +54 6 +55 7 +56 7 +57 7 +58 7 +59 7 +60 7 +61 7 +62 7 +63 7 +64 8 +65 8 +66 8 +67 8 +68 8 +69 8 +70 8 +71 8 +72 8 +73 9 +74 9 +75 9 +76 9 +77 9 +78 9 +79 9 +80 9 +81 9 + diff --git a/examples/rigid/in.rigid-atomfile b/examples/rigid/in.rigid-atomfile new file mode 100644 index 0000000000..8817386c79 --- /dev/null +++ b/examples/rigid/in.rigid-atomfile @@ -0,0 +1,83 @@ +# Simple rigid body system + +units lj +atom_style atomic +atom_modify map array + +pair_style lj/cut 2.5 + +read_data data.rigid + +velocity all create 100.0 4928459 + + +# unconnected bodies + +group clump1 id <> 1 9 +group clump2 id <> 10 18 +group clump3 id <> 19 27 +group clump4 id <> 28 36 +group clump5 id <> 37 45 +group clump6 id <> 46 54 +group clump7 id <> 55 63 +group clump8 id <> 64 72 +group clump9 id <> 73 81 + +variable bodies atomfile bodies.txt +fix 1 all rigid custom v_bodies + +# 1 chain of connected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 9 18 +#group clump3 id <> 18 27 +#group clump4 id <> 27 36 +#group clump5 id <> 36 45 +#group clump6 id <> 45 54 +#group clump7 id <> 54 63 +#group clump8 id <> 63 72 +#group clump9 id <> 72 81 + +#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 & +# clump6 clump7 clump8 clump9 + +# 2 chains of connected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 9 18 +#group clump3 id <> 18 27 +#group clump4 id <> 27 36 +#group clump5 id <> 37 45 +#group clump6 id <> 45 54 +#group clump7 id <> 54 63 +#group clump8 id <> 63 72 +#group clump9 id <> 72 81 + +#fix 1 all poems group clump1 clump2 clump3 clump4 +#fix 2 all poems group clump5 clump6 clump7 clump8 clump9 + +neigh_modify exclude group clump1 clump1 +neigh_modify exclude group clump2 clump2 +neigh_modify exclude group clump3 clump3 +neigh_modify exclude group clump4 clump4 +neigh_modify exclude group clump5 clump5 +neigh_modify exclude group clump6 clump6 +neigh_modify exclude group clump7 clump7 +neigh_modify exclude group clump8 clump8 +neigh_modify exclude group clump9 clump9 + +thermo 100 + +#dump 1 all atom 50 dump.rigid + +#dump 2 all image 100 image.*.jpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 5 + +#dump 3 all movie 100 movie.mpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 5 + +timestep 0.0001 +thermo 50 +run 10000 diff --git a/examples/rigid/in.rigid-atomvar b/examples/rigid/in.rigid-atomvar new file mode 100644 index 0000000000..994ab1d284 --- /dev/null +++ b/examples/rigid/in.rigid-atomvar @@ -0,0 +1,83 @@ +# Simple rigid body system + +units lj +atom_style atomic +atom_modify map array + +pair_style lj/cut 2.5 + +read_data data.rigid + +velocity all create 100.0 4928459 + + +# unconnected bodies + +group clump1 id <> 1 9 +group clump2 id <> 10 18 +group clump3 id <> 19 27 +group clump4 id <> 28 36 +group clump5 id <> 37 45 +group clump6 id <> 46 54 +group clump7 id <> 55 63 +group clump8 id <> 64 72 +group clump9 id <> 73 81 + +variable bodies atom 1.0*gmask(clump1)+2.0*gmask(clump2)+3.0*gmask(clump3)+4.0*gmask(clump4)+5.0*gmask(clump5)+6.0*gmask(clump6)+7.0*gmask(clump7)+8.0*gmask(clump8)+9.0*gmask(clump9) +fix 1 all rigid custom v_bodies + +# 1 chain of connected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 9 18 +#group clump3 id <> 18 27 +#group clump4 id <> 27 36 +#group clump5 id <> 36 45 +#group clump6 id <> 45 54 +#group clump7 id <> 54 63 +#group clump8 id <> 63 72 +#group clump9 id <> 72 81 + +#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 & +# clump6 clump7 clump8 clump9 + +# 2 chains of connected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 9 18 +#group clump3 id <> 18 27 +#group clump4 id <> 27 36 +#group clump5 id <> 37 45 +#group clump6 id <> 45 54 +#group clump7 id <> 54 63 +#group clump8 id <> 63 72 +#group clump9 id <> 72 81 + +#fix 1 all poems group clump1 clump2 clump3 clump4 +#fix 2 all poems group clump5 clump6 clump7 clump8 clump9 + +neigh_modify exclude group clump1 clump1 +neigh_modify exclude group clump2 clump2 +neigh_modify exclude group clump3 clump3 +neigh_modify exclude group clump4 clump4 +neigh_modify exclude group clump5 clump5 +neigh_modify exclude group clump6 clump6 +neigh_modify exclude group clump7 clump7 +neigh_modify exclude group clump8 clump8 +neigh_modify exclude group clump9 clump9 + +thermo 100 + +#dump 1 all atom 50 dump.rigid + +#dump 2 all image 100 image.*.jpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 5 + +#dump 3 all movie 100 movie.mpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 5 + +timestep 0.0001 +thermo 50 +run 10000 diff --git a/examples/rigid/in.rigid-property b/examples/rigid/in.rigid-property new file mode 100644 index 0000000000..53d62776e6 --- /dev/null +++ b/examples/rigid/in.rigid-property @@ -0,0 +1,85 @@ +# Simple rigid body system + +units lj +atom_style atomic +atom_modify map array + +pair_style lj/cut 2.5 + +fix 0 all property/atom i_bodies + +read_data data.rigid-property fix 0 NULL Bodies + +velocity all create 100.0 4928459 + + +# unconnected bodies + +group clump1 id <> 1 9 +group clump2 id <> 10 18 +group clump3 id <> 19 27 +group clump4 id <> 28 36 +group clump5 id <> 37 45 +group clump6 id <> 46 54 +group clump7 id <> 55 63 +group clump8 id <> 64 72 +group clump9 id <> 73 81 + +# assemble bodies from per-atom custom integer property bodies +fix 1 all rigid custom i_bodies + +# 1 chain of connected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 9 18 +#group clump3 id <> 18 27 +#group clump4 id <> 27 36 +#group clump5 id <> 36 45 +#group clump6 id <> 45 54 +#group clump7 id <> 54 63 +#group clump8 id <> 63 72 +#group clump9 id <> 72 81 + +#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 & +# clump6 clump7 clump8 clump9 + +# 2 chains of connected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 9 18 +#group clump3 id <> 18 27 +#group clump4 id <> 27 36 +#group clump5 id <> 37 45 +#group clump6 id <> 45 54 +#group clump7 id <> 54 63 +#group clump8 id <> 63 72 +#group clump9 id <> 72 81 + +#fix 1 all poems group clump1 clump2 clump3 clump4 +#fix 2 all poems group clump5 clump6 clump7 clump8 clump9 + +neigh_modify exclude group clump1 clump1 +neigh_modify exclude group clump2 clump2 +neigh_modify exclude group clump3 clump3 +neigh_modify exclude group clump4 clump4 +neigh_modify exclude group clump5 clump5 +neigh_modify exclude group clump6 clump6 +neigh_modify exclude group clump7 clump7 +neigh_modify exclude group clump8 clump8 +neigh_modify exclude group clump9 clump9 + +thermo 100 + +#dump 1 all atom 50 dump.rigid + +#dump 2 all image 100 image.*.jpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 5 + +#dump 3 all movie 100 movie.mpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 5 + +timestep 0.0001 +thermo 50 +run 10000 diff --git a/examples/snap/log.20Apr18.snap.Mo_Chen.g++.1 b/examples/snap/log.20Apr18.snap.Mo_Chen.g++.1 new file mode 100644 index 0000000000..c5e0f6abab --- /dev/null +++ b/examples/snap/log.20Apr18.snap.Mo_Chen.g++.1 @@ -0,0 +1,127 @@ +LAMMPS (20 Apr 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# Demonstrate SNAP Ta potential + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.160 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.16 +Lattice spacing in x,y,z = 3.16 3.16 3.16 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (12.64 12.64 12.64) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 128 atoms + Time spent = 0.000223637 secs + +mass 1 183.84 + +# choose potential + +include Mo_Chen_PRM2017.snap + +# DATE: 2017-09-18 CONTRIBUTOR: Chi Chen CITATION: C. Chen, Z. Deng, R. Tran, H. Tang, I.-H. Chu, S. P. Ong, "Accurate force field for molybdenum by machine learning large materials data" Physical Review Materials 1, 04 3603 (2017) +# Generated by Materials Virtual Lab +# Definition of SNAP potential. +pair_style snap +pair_coeff * * Mo_Chen_PRM2017.snapcoeff Mo Mo_Chen_PRM2017.snapparam Mo +Reading potential file Mo_Chen_PRM2017.snapcoeff with DATE: 2017-09-18 +SNAP Element = Mo, Radius 0.5, Weight 1 +Reading potential file Mo_Chen_PRM2017.snapparam with DATE: 2017-09-18 +SNAP keyword rcutfac 4.615858 +SNAP keyword twojmax 6 + + +# Setup output + +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.61586 + ghost atom cutoff = 5.61586 + binsize = 2.80793, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair snap, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.507 | 3.507 | 3.507 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 300 -22.405975 0 -22.3675 2575.7657 + 10 294.77555 -22.405305 0 -22.3675 2756.6894 + 20 279.53011 -22.40335 0 -22.3675 3285.8272 + 30 255.52174 -22.40027 0 -22.3675 4122.8933 + 40 224.7299 -22.396321 0 -22.367499 5204.3499 + 50 189.67529 -22.391825 0 -22.367499 6449.1308 + 60 153.18862 -22.387145 0 -22.367499 7765.911 + 70 118.14998 -22.382652 0 -22.367499 9061.1616 + 80 87.224916 -22.378685 0 -22.367499 10247.68 + 90 62.623892 -22.37553 0 -22.367498 11250.067 + 100 45.9103 -22.373386 0 -22.367498 12011.726 +Loop time of 3.3917 on 1 procs for 100 steps with 128 atoms + +Performance: 1.274 ns/day, 18.843 hours/ns, 29.484 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.3906 | 3.3906 | 3.3906 | 0.0 | 99.97 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.01 +Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 +Modify | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 +Other | | 0.0002868 | | | 0.01 + +Nlocal: 128 ave 128 max 128 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 727 ave 727 max 727 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 7424 ave 7424 max 7424 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7424 +Ave neighs/atom = 58 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:03 diff --git a/examples/snap/log.20Apr18.snap.Mo_Chen.g++.4 b/examples/snap/log.20Apr18.snap.Mo_Chen.g++.4 new file mode 100644 index 0000000000..c25f1f5530 --- /dev/null +++ b/examples/snap/log.20Apr18.snap.Mo_Chen.g++.4 @@ -0,0 +1,127 @@ +LAMMPS (20 Apr 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# Demonstrate SNAP Ta potential + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.160 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.16 +Lattice spacing in x,y,z = 3.16 3.16 3.16 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (12.64 12.64 12.64) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 128 atoms + Time spent = 0.000277281 secs + +mass 1 183.84 + +# choose potential + +include Mo_Chen_PRM2017.snap + +# DATE: 2017-09-18 CONTRIBUTOR: Chi Chen CITATION: C. Chen, Z. Deng, R. Tran, H. Tang, I.-H. Chu, S. P. Ong, "Accurate force field for molybdenum by machine learning large materials data" Physical Review Materials 1, 04 3603 (2017) +# Generated by Materials Virtual Lab +# Definition of SNAP potential. +pair_style snap +pair_coeff * * Mo_Chen_PRM2017.snapcoeff Mo Mo_Chen_PRM2017.snapparam Mo +Reading potential file Mo_Chen_PRM2017.snapcoeff with DATE: 2017-09-18 +SNAP Element = Mo, Radius 0.5, Weight 1 +Reading potential file Mo_Chen_PRM2017.snapparam with DATE: 2017-09-18 +SNAP keyword rcutfac 4.615858 +SNAP keyword twojmax 6 + + +# Setup output + +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.61586 + ghost atom cutoff = 5.61586 + binsize = 2.80793, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair snap, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.486 | 3.486 | 3.486 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 300 -22.405975 0 -22.3675 2575.7657 + 10 294.63153 -22.405286 0 -22.3675 2753.4662 + 20 278.98535 -22.40328 0 -22.3675 3272.416 + 30 254.38916 -22.400125 0 -22.3675 4091.8933 + 40 222.91191 -22.396088 0 -22.367499 5148.5505 + 50 187.16984 -22.391504 0 -22.367499 6362.2454 + 60 150.08253 -22.386747 0 -22.367499 7643.2732 + 70 114.60307 -22.382197 0 -22.367499 8900.2448 + 80 83.449257 -22.378201 0 -22.367499 10047.619 + 90 58.862643 -22.375048 0 -22.367498 11012.233 + 100 42.41931 -22.372939 0 -22.367498 11740.641 +Loop time of 1.91636 on 4 procs for 100 steps with 128 atoms + +Performance: 2.254 ns/day, 10.646 hours/ns, 52.182 timesteps/s +97.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.8147 | 1.8411 | 1.8875 | 2.1 | 96.07 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.022276 | 0.069629 | 0.095057 | 10.7 | 3.63 +Output | 0.00032496 | 0.00065821 | 0.0016179 | 0.0 | 0.03 +Modify | 0.00019503 | 0.00020915 | 0.00023341 | 0.0 | 0.01 +Other | | 0.00481 | | | 0.25 + +Nlocal: 32 ave 32 max 32 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 431 ave 431 max 431 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 1856 ave 1856 max 1856 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7424 +Ave neighs/atom = 58 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:01 diff --git a/examples/snap/log.5Oct16.snap.Ta06A.g++.1 b/examples/snap/log.20Apr18.snap.Ta06A.g++.1 similarity index 71% rename from examples/snap/log.5Oct16.snap.Ta06A.g++.1 rename to examples/snap/log.20Apr18.snap.Ta06A.g++.1 index 647ffac8b4..d2296852a0 100644 --- a/examples/snap/log.5Oct16.snap.Ta06A.g++.1 +++ b/examples/snap/log.20Apr18.snap.Ta06A.g++.1 @@ -1,4 +1,6 @@ -LAMMPS (5 Oct 2016) +LAMMPS (20 Apr 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task # Demonstrate SNAP Ta potential # Initialize simulation @@ -31,12 +33,13 @@ Created orthogonal box = (0 0 0) to (13.264 13.264 13.264) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 128 atoms + Time spent = 0.000328064 secs mass 1 180.88 # choose potential -include Ta06A_pot.snap +include Ta06A.snap # DATE: 2014-09-05 CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) # Definition of SNAP potential Ta_Cand06A @@ -48,10 +51,9 @@ variable zblz equal 73 # Specify hybrid with SNAP, ZBL -pair_style hybrid/overlay snap zbl ${zblcutinner} ${zblcutouter} -pair_style hybrid/overlay snap zbl 4 ${zblcutouter} -pair_style hybrid/overlay snap zbl 4 4.8 - +pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap +pair_style hybrid/overlay zbl 4 ${zblcutouter} snap +pair_style hybrid/overlay zbl 4 4.8 snap pair_coeff 1 1 zbl ${zblz} ${zblz} pair_coeff 1 1 zbl 73 ${zblz} pair_coeff 1 1 zbl 73 73 @@ -61,10 +63,11 @@ SNAP Element = Ta, Radius 0.5, Weight 1 Reading potential file Ta06A.snapparam with DATE: 2014-09-05 SNAP keyword rcutfac 4.67637 SNAP keyword twojmax 6 -SNAP keyword gamma 1 SNAP keyword rfac0 0.99363 SNAP keyword rmin0 0 SNAP keyword diagonalstyle 3 +SNAP keyword bzeroflag 0 +SNAP keyword quadraticflag 0 # Setup output @@ -85,13 +88,23 @@ fix 1 all nve run ${nsteps} run 100 Neighbor list info ... - 2 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 - binsize = 2.9 -> bins = 5 5 5 -Memory usage per processor = 2.92823 Mbytes + binsize = 2.9, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair zbl, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair snap, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step Temp E_pair E_mol TotEng Press 0 300 -11.85157 0 -11.813095 2717.1661 10 295.96579 -11.851053 0 -11.813095 2696.1559 @@ -104,20 +117,20 @@ Step Temp E_pair E_mol TotEng Press 80 124.04276 -11.829003 0 -11.813094 1537.703 90 97.37622 -11.825582 0 -11.813094 1734.9662 100 75.007873 -11.822714 0 -11.813094 1930.8005 -Loop time of 3.43062 on 1 procs for 100 steps with 128 atoms +Loop time of 2.53266 on 1 procs for 100 steps with 128 atoms -Performance: 1.259 ns/day, 19.059 hours/ns, 29.149 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 1.706 ns/day, 14.070 hours/ns, 39.484 timesteps/s +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.4295 | 3.4295 | 3.4295 | 0.0 | 99.97 +Pair | 2.5313 | 2.5313 | 2.5313 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.01 -Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 -Modify | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 -Other | | 0.0002978 | | | 0.01 +Comm | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.02 +Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 +Modify | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 +Other | | 0.0003583 | | | 0.01 Nlocal: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -133,4 +146,4 @@ Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:03 +Total wall time: 0:00:02 diff --git a/examples/snap/log.5Oct16.snap.Ta06A.g++.4 b/examples/snap/log.20Apr18.snap.Ta06A.g++.4 similarity index 71% rename from examples/snap/log.5Oct16.snap.Ta06A.g++.4 rename to examples/snap/log.20Apr18.snap.Ta06A.g++.4 index 19d64c557c..4d26481d5d 100644 --- a/examples/snap/log.5Oct16.snap.Ta06A.g++.4 +++ b/examples/snap/log.20Apr18.snap.Ta06A.g++.4 @@ -1,4 +1,6 @@ -LAMMPS (5 Oct 2016) +LAMMPS (20 Apr 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task # Demonstrate SNAP Ta potential # Initialize simulation @@ -31,12 +33,13 @@ Created orthogonal box = (0 0 0) to (13.264 13.264 13.264) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 128 atoms + Time spent = 0.000288486 secs mass 1 180.88 # choose potential -include Ta06A_pot.snap +include Ta06A.snap # DATE: 2014-09-05 CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) # Definition of SNAP potential Ta_Cand06A @@ -48,10 +51,9 @@ variable zblz equal 73 # Specify hybrid with SNAP, ZBL -pair_style hybrid/overlay snap zbl ${zblcutinner} ${zblcutouter} -pair_style hybrid/overlay snap zbl 4 ${zblcutouter} -pair_style hybrid/overlay snap zbl 4 4.8 - +pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap +pair_style hybrid/overlay zbl 4 ${zblcutouter} snap +pair_style hybrid/overlay zbl 4 4.8 snap pair_coeff 1 1 zbl ${zblz} ${zblz} pair_coeff 1 1 zbl 73 ${zblz} pair_coeff 1 1 zbl 73 73 @@ -61,10 +63,11 @@ SNAP Element = Ta, Radius 0.5, Weight 1 Reading potential file Ta06A.snapparam with DATE: 2014-09-05 SNAP keyword rcutfac 4.67637 SNAP keyword twojmax 6 -SNAP keyword gamma 1 SNAP keyword rfac0 0.99363 SNAP keyword rmin0 0 SNAP keyword diagonalstyle 3 +SNAP keyword bzeroflag 0 +SNAP keyword quadraticflag 0 # Setup output @@ -85,13 +88,23 @@ fix 1 all nve run ${nsteps} run 100 Neighbor list info ... - 2 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 - binsize = 2.9 -> bins = 5 5 5 -Memory usage per processor = 2.91109 Mbytes + binsize = 2.9, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair zbl, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair snap, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.118 | 4.118 | 4.118 Mbytes Step Temp E_pair E_mol TotEng Press 0 300 -11.85157 0 -11.813095 2717.1661 10 295.8664 -11.85104 0 -11.813095 2702.935 @@ -104,20 +117,20 @@ Step Temp E_pair E_mol TotEng Press 80 121.80051 -11.828715 0 -11.813094 1627.6911 90 95.262635 -11.825311 0 -11.813094 1812.9327 100 73.194645 -11.822481 0 -11.813094 1995.2199 -Loop time of 0.89193 on 4 procs for 100 steps with 128 atoms +Loop time of 1.3621 on 4 procs for 100 steps with 128 atoms -Performance: 4.843 ns/day, 4.955 hours/ns, 112.116 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 3.172 ns/day, 7.567 hours/ns, 73.416 timesteps/s +98.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.84444 | 0.86772 | 0.88108 | 1.6 | 97.29 +Pair | 1.2867 | 1.309 | 1.35 | 2.1 | 96.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.009577 | 0.023049 | 0.046417 | 9.8 | 2.58 -Output | 0.00024009 | 0.00026137 | 0.00027895 | 0.1 | 0.03 -Modify | 8.2493e-05 | 9.352e-05 | 0.00010061 | 0.1 | 0.01 -Other | | 0.0008071 | | | 0.09 +Comm | 0.0096083 | 0.050652 | 0.072999 | 10.9 | 3.72 +Output | 0.00031447 | 0.00060236 | 0.0014303 | 0.0 | 0.04 +Modify | 0.00014234 | 0.00016212 | 0.00018811 | 0.0 | 0.01 +Other | | 0.001728 | | | 0.13 Nlocal: 32 ave 32 max 32 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -133,4 +146,4 @@ Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:00 +Total wall time: 0:00:01 diff --git a/examples/snap/log.21Feb17.snap.W.2940.g++.1 b/examples/snap/log.20Apr18.snap.W.2940.g++.1 similarity index 79% rename from examples/snap/log.21Feb17.snap.W.2940.g++.1 rename to examples/snap/log.20Apr18.snap.W.2940.g++.1 index 8c74380b8b..19b2bfb40d 100644 --- a/examples/snap/log.21Feb17.snap.W.2940.g++.1 +++ b/examples/snap/log.20Apr18.snap.W.2940.g++.1 @@ -1,4 +1,6 @@ -LAMMPS (13 Feb 2017) +LAMMPS (20 Apr 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task # Demonstrate SNAP Ta potential # Initialize simulation @@ -31,20 +33,21 @@ Created orthogonal box = (0 0 0) to (12.7212 12.7212 12.7212) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 128 atoms + Time spent = 0.000190258 secs mass 1 183.84 # choose potential -include W_2940_2017_2.pot.snap -# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. to appear in arxiv Feb2017 +include W_2940_2017_2.snap +# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. "Quantum-Accurate Molecular Dynamics Potential for Tungsten" arXiv:1702.07042 [physics.comp-ph] # # Definition of SNAP+ZBL potential. variable zblcutinner equal 4 variable zblcutouter equal 4.8 variable zblz equal 74 -# Specify hybrid with SNAP, ZBL, and long-range Coulomb +# Specify hybrid with SNAP and ZBL pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap pair_style hybrid/overlay zbl 4 ${zblcutouter} snap @@ -58,10 +61,11 @@ SNAP Element = W, Radius 0.5, Weight 1 Reading potential file W_2940_2017_2.snapparam with DATE: 2017-02-20 SNAP keyword rcutfac 4.73442 SNAP keyword twojmax 8 -SNAP keyword gamma 1 SNAP keyword rfac0 0.99363 SNAP keyword rmin0 0 SNAP keyword diagonalstyle 3 +SNAP keyword bzeroflag 0 +SNAP keyword quadraticflag 0 #Nomenclature on the snap files are Element_DakotaID_Year_Month @@ -99,7 +103,7 @@ Neighbor list info ... pair build: full/bin/atomonly stencil: full/bin/3d bin: standard -Memory usage per processor = 5.14696 Mbytes +Per MPI rank memory allocation (min/avg/max) = 5.15 | 5.15 | 5.15 Mbytes Step Temp E_pair E_mol TotEng Press 0 300 -11.028325 0 -10.98985 3010.497 10 293.40666 -11.027479 0 -10.989849 3246.0559 @@ -112,20 +116,20 @@ Step Temp E_pair E_mol TotEng Press 80 58.605244 -10.997364 0 -10.989848 11289.914 90 39.754503 -10.994946 0 -10.989848 11824.945 100 32.524085 -10.994019 0 -10.989848 11932.118 -Loop time of 11.8271 on 1 procs for 100 steps with 128 atoms +Loop time of 9.69738 on 1 procs for 100 steps with 128 atoms -Performance: 0.365 ns/day, 65.706 hours/ns, 8.455 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.445 ns/day, 53.874 hours/ns, 10.312 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 11.826 | 11.826 | 11.826 | 0.0 | 99.99 +Pair | 9.6961 | 9.6961 | 9.6961 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.00 -Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.00 -Modify | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 -Other | | 0.0002718 | | | 0.00 +Comm | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.00 +Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.00 +Modify | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.00 +Other | | 0.0003347 | | | 0.00 Nlocal: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -141,4 +145,4 @@ Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:11 +Total wall time: 0:00:09 diff --git a/examples/snap/log.21Feb17.snap.W.2940.g++.4 b/examples/snap/log.20Apr18.snap.W.2940.g++.4 similarity index 79% rename from examples/snap/log.21Feb17.snap.W.2940.g++.4 rename to examples/snap/log.20Apr18.snap.W.2940.g++.4 index 97ed5cc8d1..dfa63fc6ea 100644 --- a/examples/snap/log.21Feb17.snap.W.2940.g++.4 +++ b/examples/snap/log.20Apr18.snap.W.2940.g++.4 @@ -1,4 +1,6 @@ -LAMMPS (13 Feb 2017) +LAMMPS (20 Apr 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task # Demonstrate SNAP Ta potential # Initialize simulation @@ -31,20 +33,21 @@ Created orthogonal box = (0 0 0) to (12.7212 12.7212 12.7212) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 128 atoms + Time spent = 0.000309944 secs mass 1 183.84 # choose potential -include W_2940_2017_2.pot.snap -# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. to appear in arxiv Feb2017 +include W_2940_2017_2.snap +# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. "Quantum-Accurate Molecular Dynamics Potential for Tungsten" arXiv:1702.07042 [physics.comp-ph] # # Definition of SNAP+ZBL potential. variable zblcutinner equal 4 variable zblcutouter equal 4.8 variable zblz equal 74 -# Specify hybrid with SNAP, ZBL, and long-range Coulomb +# Specify hybrid with SNAP and ZBL pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap pair_style hybrid/overlay zbl 4 ${zblcutouter} snap @@ -58,10 +61,11 @@ SNAP Element = W, Radius 0.5, Weight 1 Reading potential file W_2940_2017_2.snapparam with DATE: 2017-02-20 SNAP keyword rcutfac 4.73442 SNAP keyword twojmax 8 -SNAP keyword gamma 1 SNAP keyword rfac0 0.99363 SNAP keyword rmin0 0 SNAP keyword diagonalstyle 3 +SNAP keyword bzeroflag 0 +SNAP keyword quadraticflag 0 #Nomenclature on the snap files are Element_DakotaID_Year_Month @@ -99,7 +103,7 @@ Neighbor list info ... pair build: full/bin/atomonly stencil: full/bin/3d bin: standard -Memory usage per processor = 5.12833 Mbytes +Per MPI rank memory allocation (min/avg/max) = 5.13 | 5.13 | 5.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 300 -11.028325 0 -10.98985 3010.497 10 293.22504 -11.027456 0 -10.989849 3258.275 @@ -112,20 +116,20 @@ Step Temp E_pair E_mol TotEng Press 80 56.127265 -10.997046 0 -10.989848 11551.687 90 38.025013 -10.994724 0 -10.989847 12069.936 100 31.768127 -10.993922 0 -10.989847 12145.648 -Loop time of 3.03545 on 4 procs for 100 steps with 128 atoms +Loop time of 5.15615 on 4 procs for 100 steps with 128 atoms -Performance: 1.423 ns/day, 16.864 hours/ns, 32.944 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.838 ns/day, 28.645 hours/ns, 19.394 timesteps/s +98.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.9594 | 2.9866 | 3.0319 | 1.6 | 98.39 +Pair | 5.0497 | 5.0762 | 5.092 | 0.8 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0024238 | 0.047825 | 0.075032 | 12.5 | 1.58 -Output | 0.00021601 | 0.00024045 | 0.00027442 | 0.0 | 0.01 -Modify | 9.6798e-05 | 0.00011188 | 0.00011802 | 0.0 | 0.00 -Other | | 0.000698 | | | 0.02 +Comm | 0.060802 | 0.07661 | 0.10305 | 6.1 | 1.49 +Output | 0.00040722 | 0.00078458 | 0.0018959 | 0.0 | 0.02 +Modify | 0.0002389 | 0.00024962 | 0.00027442 | 0.0 | 0.00 +Other | | 0.002315 | | | 0.04 Nlocal: 32 ave 32 max 32 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -141,4 +145,4 @@ Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:03 +Total wall time: 0:00:05 diff --git a/examples/snap/log.21Feb17.snap.hybrid.WSNAP.HePair.g++.1 b/examples/snap/log.20Apr18.snap.hybrid.WSNAP.HePair.g++.1 similarity index 83% rename from examples/snap/log.21Feb17.snap.hybrid.WSNAP.HePair.g++.1 rename to examples/snap/log.20Apr18.snap.hybrid.WSNAP.HePair.g++.1 index 846eef269c..3f40936308 100644 --- a/examples/snap/log.21Feb17.snap.hybrid.WSNAP.HePair.g++.1 +++ b/examples/snap/log.20Apr18.snap.hybrid.WSNAP.HePair.g++.1 @@ -1,4 +1,6 @@ -LAMMPS (13 Feb 2017) +LAMMPS (20 Apr 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task # Demonstrate SNAP Ta potential # Initialize simulation @@ -31,6 +33,7 @@ Created orthogonal box = (0 0 0) to (12.7212 12.7212 12.7212) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 128 atoms + Time spent = 0.000431538 secs mass 1 183.84 mass 2 4.0026 @@ -42,15 +45,15 @@ group helium type 2 5 atoms in group helium # choose potential -include W.SNAP_HePair.pot -# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. to appear in arxiv Feb2017, W-He and He-He from Juslin, N. and Wirth, B. D. Journal of Nuclear Materials, 423, (2013) p61-63 +include W_2940_2017_2_He_JW2013.snap +# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. "Quantum-Accurate Molecular Dynamics Potential for Tungsten" arXiv:1702.07042 [physics.comp-ph] # # Definition of SNAP+ZBL+Tabulated potential. variable zblcutinner equal 4 variable zblcutouter equal 4.8 variable zblz equal 74 -# Specify hybrid with SNAP, ZBL, and long-range Coulomb +# Specify hybrid with SNAP and ZBL pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap table spline 10000 table spline 10000 pair_style hybrid/overlay zbl 4 ${zblcutouter} snap table spline 10000 table spline 10000 @@ -64,18 +67,19 @@ SNAP Element = W, Radius 0.5, Weight 1 Reading potential file W_2940_2017_2.snapparam with DATE: 2017-02-20 SNAP keyword rcutfac 4.73442 SNAP keyword twojmax 8 -SNAP keyword gamma 1 SNAP keyword rfac0 0.99363 SNAP keyword rmin0 0 SNAP keyword diagonalstyle 3 +SNAP keyword bzeroflag 0 +SNAP keyword quadraticflag 0 pair_coeff 2 2 table 1 He_He_JW2013.table HeHe Reading potential file He_He_JW2013.table with DATE: 2017-02-20 WARNING: 1 of 4999 force values in table are inconsistent with -dE/dr. - Should only be flagged at inflection points (../pair_table.cpp:476) + Should only be flagged at inflection points (../pair_table.cpp:481) pair_coeff 1 2 table 2 W_He_JW2013.table WHe Reading potential file W_He_JW2013.table with DATE: 2017-02-20 WARNING: 3 of 325 force values in table are inconsistent with -dE/dr. - Should only be flagged at inflection points (../pair_table.cpp:476) + Should only be flagged at inflection points (../pair_table.cpp:481) #Hybrid/overlay will take all pair styles and add their contributions equally, order of pair_coeff doesnt matter here #This is not the case for pair_style hybrid ... where only one pair_coeff is read for each type combination, order matters here. @@ -134,7 +138,7 @@ Neighbor list info ... pair build: full/bin/atomonly stencil: full/bin/3d bin: standard -Memory usage per processor = 7.6729 Mbytes +Per MPI rank memory allocation (min/avg/max) = 7.676 | 7.676 | 7.676 Mbytes Step Temp E_pair E_mol TotEng Press 0 300 -10.438105 0 -10.39963 -5445.2808 10 290.48923 -10.436885 0 -10.399629 -5646.4813 @@ -147,20 +151,20 @@ Step Temp E_pair E_mol TotEng Press 80 85.903126 -10.410645 0 -10.399628 857.74986 90 65.223651 -10.407993 0 -10.399628 1494.2746 100 59.833542 -10.407302 0 -10.399628 1938.9164 -Loop time of 11.0736 on 1 procs for 100 steps with 128 atoms +Loop time of 8.902 on 1 procs for 100 steps with 128 atoms -Performance: 0.390 ns/day, 61.520 hours/ns, 9.030 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.485 ns/day, 49.456 hours/ns, 11.233 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 11.072 | 11.072 | 11.072 | 0.0 | 99.99 -Neigh | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.00 -Comm | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.00 -Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.00 -Modify | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.00 -Other | | 0.0003119 | | | 0.00 +Pair | 8.9002 | 8.9002 | 8.9002 | 0.0 | 99.98 +Neigh | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.00 +Comm | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.01 +Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.00 +Modify | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 +Other | | 0.0003953 | | | 0.00 Nlocal: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -176,4 +180,4 @@ Ave neighs/atom = 53.5156 Neighbor list builds = 1 Dangerous builds = 0 -Total wall time: 0:00:11 +Total wall time: 0:00:09 diff --git a/examples/snap/log.21Feb17.snap.hybrid.WSNAP.HePair.g++.4 b/examples/snap/log.20Apr18.snap.hybrid.WSNAP.HePair.g++.4 similarity index 84% rename from examples/snap/log.21Feb17.snap.hybrid.WSNAP.HePair.g++.4 rename to examples/snap/log.20Apr18.snap.hybrid.WSNAP.HePair.g++.4 index 9bcbd288aa..4ec85a63d0 100644 --- a/examples/snap/log.21Feb17.snap.hybrid.WSNAP.HePair.g++.4 +++ b/examples/snap/log.20Apr18.snap.hybrid.WSNAP.HePair.g++.4 @@ -1,4 +1,6 @@ -LAMMPS (13 Feb 2017) +LAMMPS (20 Apr 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task # Demonstrate SNAP Ta potential # Initialize simulation @@ -31,6 +33,7 @@ Created orthogonal box = (0 0 0) to (12.7212 12.7212 12.7212) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 128 atoms + Time spent = 0.000274658 secs mass 1 183.84 mass 2 4.0026 @@ -42,15 +45,15 @@ group helium type 2 5 atoms in group helium # choose potential -include W.SNAP_HePair.pot -# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. to appear in arxiv Feb2017, W-He and He-He from Juslin, N. and Wirth, B. D. Journal of Nuclear Materials, 423, (2013) p61-63 +include W_2940_2017_2_He_JW2013.snap +# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. "Quantum-Accurate Molecular Dynamics Potential for Tungsten" arXiv:1702.07042 [physics.comp-ph] # # Definition of SNAP+ZBL+Tabulated potential. variable zblcutinner equal 4 variable zblcutouter equal 4.8 variable zblz equal 74 -# Specify hybrid with SNAP, ZBL, and long-range Coulomb +# Specify hybrid with SNAP and ZBL pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap table spline 10000 table spline 10000 pair_style hybrid/overlay zbl 4 ${zblcutouter} snap table spline 10000 table spline 10000 @@ -64,18 +67,19 @@ SNAP Element = W, Radius 0.5, Weight 1 Reading potential file W_2940_2017_2.snapparam with DATE: 2017-02-20 SNAP keyword rcutfac 4.73442 SNAP keyword twojmax 8 -SNAP keyword gamma 1 SNAP keyword rfac0 0.99363 SNAP keyword rmin0 0 SNAP keyword diagonalstyle 3 +SNAP keyword bzeroflag 0 +SNAP keyword quadraticflag 0 pair_coeff 2 2 table 1 He_He_JW2013.table HeHe Reading potential file He_He_JW2013.table with DATE: 2017-02-20 WARNING: 1 of 4999 force values in table are inconsistent with -dE/dr. - Should only be flagged at inflection points (../pair_table.cpp:476) + Should only be flagged at inflection points (../pair_table.cpp:481) pair_coeff 1 2 table 2 W_He_JW2013.table WHe Reading potential file W_He_JW2013.table with DATE: 2017-02-20 WARNING: 3 of 325 force values in table are inconsistent with -dE/dr. - Should only be flagged at inflection points (../pair_table.cpp:476) + Should only be flagged at inflection points (../pair_table.cpp:481) #Hybrid/overlay will take all pair styles and add their contributions equally, order of pair_coeff doesnt matter here #This is not the case for pair_style hybrid ... where only one pair_coeff is read for each type combination, order matters here. @@ -134,7 +138,7 @@ Neighbor list info ... pair build: full/bin/atomonly stencil: full/bin/3d bin: standard -Memory usage per processor = 7.65426 Mbytes +Per MPI rank memory allocation (min/avg/max) = 7.656 | 7.656 | 7.656 Mbytes Step Temp E_pair E_mol TotEng Press 0 300 -10.438105 0 -10.39963 -5445.2808 10 292.13979 -10.437097 0 -10.39963 -5516.3963 @@ -147,20 +151,20 @@ Step Temp E_pair E_mol TotEng Press 80 79.985938 -10.409886 0 -10.399628 2392.1106 90 62.568933 -10.407652 0 -10.399628 3141.7027 100 56.697933 -10.406899 0 -10.399628 3583.9538 -Loop time of 2.8757 on 4 procs for 100 steps with 128 atoms +Loop time of 4.82103 on 4 procs for 100 steps with 128 atoms -Performance: 1.502 ns/day, 15.976 hours/ns, 34.774 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.896 ns/day, 26.783 hours/ns, 20.742 timesteps/s +99.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.7363 | 2.8122 | 2.8636 | 2.9 | 97.79 +Pair | 4.4837 | 4.6734 | 4.7605 | 5.2 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.011014 | 0.062439 | 0.13842 | 19.3 | 2.17 -Output | 0.00023842 | 0.00025076 | 0.0002861 | 0.0 | 0.01 -Modify | 9.2506e-05 | 9.9301e-05 | 0.00010395 | 0.0 | 0.00 -Other | | 0.0006654 | | | 0.02 +Comm | 0.057389 | 0.14453 | 0.33421 | 29.4 | 3.00 +Output | 0.00038719 | 0.00073916 | 0.0017841 | 0.0 | 0.02 +Modify | 0.00018716 | 0.00022203 | 0.00026417 | 0.0 | 0.00 +Other | | 0.002119 | | | 0.04 Nlocal: 32 ave 32 max 32 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -176,4 +180,4 @@ Ave neighs/atom = 53.5156 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:02 +Total wall time: 0:00:04 diff --git a/lib/atc/Matrix.h b/lib/atc/Matrix.h index e467128fbc..e806ebd016 100644 --- a/lib/atc/Matrix.h +++ b/lib/atc/Matrix.h @@ -356,7 +356,7 @@ DenseMatrix Matrix::pow(double n) const int sz=this->size(); for(INDEX i=0; i +#include +#include + #include "colvarmodule.h" #include "colvarvalue.h" #include "colvarparse.h" @@ -14,15 +18,6 @@ #include "colvarcomp.h" #include "colvarscript.h" -// used in build_atom_list() -#include - - -/// Compare two cvcs using their names -/// Used to sort CVC array in scripted coordinates -bool compare(colvar::cvc *i, colvar::cvc *j) { - return i->name < j->name; -} colvar::colvar() @@ -34,6 +29,15 @@ colvar::colvar() } +namespace { + /// Compare two cvcs using their names + /// Used to sort CVC array in scripted coordinates + bool compare(colvar::cvc *i, colvar::cvc *j) + { + return i->name < j->name; + } +} + int colvar::init(std::string const &conf) { cvm::log("Initializing a new collective variable.\n"); @@ -143,6 +147,9 @@ int colvar::init(std::string const &conf) x.type(cvc_value); x_reported.type(cvc_value); } + + set_enabled(f_cv_scalar, (value().type() == colvarvalue::type_scalar)); + // If using scripted biases, any colvar may receive bias forces // and will need its gradient if (cvm::scripted_forces()) { @@ -195,9 +202,10 @@ int colvar::init(std::string const &conf) // - it is homogeneous // - all cvcs are periodic // - all cvcs have the same period - if (cvcs[0]->b_periodic) { // TODO make this a CVC feature + if (is_enabled(f_cv_homogeneous) && cvcs[0]->b_periodic) { // TODO make this a CVC feature bool b_periodic = true; period = cvcs[0]->period; + wrap_center = cvcs[0]->wrap_center; for (i = 1; i < cvcs.size(); i++) { if (!cvcs[i]->b_periodic || cvcs[i]->period != period) { b_periodic = false; @@ -211,6 +219,14 @@ int colvar::init(std::string const &conf) set_enabled(f_cv_periodic, b_periodic); } + // Allow scripted/custom functions to be defined as periodic + if ( (is_enabled(f_cv_scripted) || is_enabled(f_cv_custom_function)) && is_enabled(f_cv_scalar) ) { + if (get_keyval(conf, "period", period, 0.)) { + set_enabled(f_cv_periodic, true); + get_keyval(conf, "wrapAround", wrap_center, 0.); + } + } + // check that cvcs are compatible for (i = 0; i < cvcs.size(); i++) { @@ -443,8 +459,6 @@ int colvar::init_grid_parameters(std::string const &conf) upper_boundary.type(value()); upper_wall.type(value()); - set_enabled(f_cv_scalar, (value().type() == colvarvalue::type_scalar)); - if (is_enabled(f_cv_scalar)) { if (get_keyval(conf, "lowerBoundary", lower_boundary, lower_boundary)) { @@ -1145,7 +1159,7 @@ int colvar::collect_cvc_values() if (!cvcs[i]->is_enabled()) continue; x += (cvcs[i])->sup_coeff * ( ((cvcs[i])->sup_np != 1) ? - std::pow((cvcs[i])->value().real_value, (cvcs[i])->sup_np) : + cvm::integer_power((cvcs[i])->value().real_value, (cvcs[i])->sup_np) : (cvcs[i])->value().real_value ); } } else { @@ -1226,7 +1240,7 @@ int colvar::collect_cvc_gradients() if (!cvcs[i]->is_enabled()) continue; // Coefficient: d(a * x^n) = a * n * x^(n-1) * dx cvm::real coeff = (cvcs[i])->sup_coeff * cvm::real((cvcs[i])->sup_np) * - std::pow((cvcs[i])->value().real_value, (cvcs[i])->sup_np-1); + cvm::integer_power((cvcs[i])->value().real_value, (cvcs[i])->sup_np-1); for (size_t j = 0; j < cvcs[i]->atom_groups.size(); j++) { @@ -1503,7 +1517,7 @@ cvm::real colvar::update_forces_energy() vr += (0.5 * dt) * f_ext / ext_mass; xr += dt * vr; xr.apply_constraints(); - if (this->is_enabled(f_cv_periodic)) this->wrap(xr); + this->wrap(xr); } // Now adding the force on the actual colvar (for those biases that @@ -1593,9 +1607,9 @@ void colvar::communicate_forces() for (i = 0; i < cvcs.size(); i++) { if (!cvcs[i]->is_enabled()) continue; (cvcs[i])->apply_force(f * (cvcs[i])->sup_coeff * - cvm::real((cvcs[i])->sup_np) * - (std::pow((cvcs[i])->value().real_value, - (cvcs[i])->sup_np-1)) ); + cvm::real((cvcs[i])->sup_np) * + (cvm::integer_power((cvcs[i])->value().real_value, + (cvcs[i])->sup_np-1)) ); } } else { @@ -1714,9 +1728,18 @@ colvarvalue colvar::dist2_rgrad(colvarvalue const &x1, void colvar::wrap(colvarvalue &x) const { - if (is_enabled(f_cv_homogeneous)) { - (cvcs[0])->wrap(x); + if ( !is_enabled(f_cv_periodic) ) { + return; } + + if ( is_enabled(f_cv_scripted) || is_enabled(f_cv_custom_function) ) { + // Scripted functions do their own wrapping, as cvcs might not be periodic + cvm::real shift = std::floor((x.real_value - wrap_center) / period + 0.5); + x.real_value -= shift * period; + } else { + cvcs[0]->wrap(x); + } + return; } @@ -2244,7 +2267,7 @@ void colvar::calc_runave() runave.type(value().type()); runave.reset(); - // first-step operations + // first-step operationsf if (cvm::debug()) cvm::log("Colvar \""+this->name+ diff --git a/lib/colvars/colvar.h b/lib/colvars/colvar.h index 20dad2771b..271231fb2a 100644 --- a/lib/colvars/colvar.h +++ b/lib/colvars/colvar.h @@ -11,8 +11,6 @@ #define COLVAR_H #include -#include -#include #include "colvarmodule.h" #include "colvarvalue.h" @@ -60,10 +58,13 @@ public: /// \brief Current actual value (not extended DOF) colvarvalue const & actual_value() const; - + + /// \brief Current running average (if calculated as set by analysis flag) + colvarvalue const & run_ave() const; + /// \brief Force constant of the spring cvm::real const & force_constant() const; - + /// \brief Current velocity (previously set by calc() or by read_traj()) colvarvalue const & velocity() const; @@ -215,6 +216,7 @@ public: /// Period, if this variable is periodic cvm::real period; + cvm::real wrap_center; /// \brief Expand the boundaries of multiples of width, to keep the @@ -516,7 +518,7 @@ public: // collective variable component base class class cvc; - // currently available collective variable components + // list of available collective variable components // scalar colvar components class distance; @@ -611,12 +613,15 @@ inline colvarvalue const & colvar::value() const return x_reported; } - inline colvarvalue const & colvar::actual_value() const { return x; } +inline colvarvalue const & colvar::run_ave() const +{ + return runave; +} inline colvarvalue const & colvar::velocity() const { diff --git a/lib/colvars/colvar_UIestimator.h b/lib/colvars/colvar_UIestimator.h index 2fb250b71d..36ed938119 100644 --- a/lib/colvars/colvar_UIestimator.h +++ b/lib/colvars/colvar_UIestimator.h @@ -45,7 +45,7 @@ namespace UIestimator { this->width = width; this->dimension = lowerboundary.size(); this->y_size = y_size; // keep in mind the internal (spare) matrix is stored in diagonal form - this->y_total_size = int(pow(y_size, dimension) + EPSILON); + this->y_total_size = int(std::pow(double(y_size), double(dimension)) + EPSILON); // the range of the matrix is [lowerboundary, upperboundary] x_total_size = 1; @@ -121,7 +121,7 @@ namespace UIestimator { int index = 0; for (i = 0; i < dimension; i++) { if (i + 1 < dimension) - index += temp[i] * int(pow(y_size, dimension - i - 1) + EPSILON); + index += temp[i] * int(std::pow(double(y_size), double(dimension - i - 1)) + EPSILON); else index += temp[i]; } diff --git a/lib/colvars/colvaratoms.cpp b/lib/colvars/colvaratoms.cpp index d2a0f0a807..c8dcfc0766 100644 --- a/lib/colvars/colvaratoms.cpp +++ b/lib/colvars/colvaratoms.cpp @@ -7,10 +7,16 @@ // If you wish to distribute your changes, please submit them to the // Colvars repository at GitHub. +#include +#include +#include + #include "colvarmodule.h" +#include "colvarproxy.h" #include "colvarparse.h" #include "colvaratoms.h" + cvm::atom::atom() { index = -1; @@ -434,7 +440,7 @@ int cvm::atom_group::parse(std::string const &group_conf) } bool b_print_atom_ids = false; - get_keyval(group_conf, "printAtomIDs", b_print_atom_ids, false, colvarparse::parse_silent); + get_keyval(group_conf, "printAtomIDs", b_print_atom_ids, false); // Calculate all required properties (such as total mass) setup(); @@ -713,13 +719,10 @@ int cvm::atom_group::parse_fitting_options(std::string const &group_conf) "if provided, must be non-zero.\n", INPUT_ERROR); return COLVARS_ERROR; } - } else { - // if not, rely on existing atom indices for the group - group_for_fit->create_sorted_ids(); - ref_pos.resize(group_for_fit->size()); } - cvm::load_coords(ref_pos_file.c_str(), ref_pos, group_for_fit->sorted_ids, + ref_pos.resize(group_for_fit->size()); + cvm::load_coords(ref_pos_file.c_str(), &ref_pos, group_for_fit, ref_pos_col, ref_pos_col_value); } @@ -787,33 +790,39 @@ void cvm::atom_group::do_feature_side_effects(int id) } -int cvm::atom_group::create_sorted_ids(void) +int cvm::atom_group::create_sorted_ids() { // Only do the work if the vector is not yet populated - if (sorted_ids.size()) + if (sorted_atoms_ids.size()) return COLVARS_OK; - std::list temp_id_list; - for (cvm::atom_iter ai = this->begin(); ai != this->end(); ai++) { - temp_id_list.push_back(ai->id); + // Sort the internal IDs + std::list sorted_atoms_ids_list; + for (size_t i = 0; i < this->size(); i++) { + sorted_atoms_ids_list.push_back(atoms_ids[i]); } - temp_id_list.sort(); - temp_id_list.unique(); - if (temp_id_list.size() != this->size()) { - cvm::error("Error: duplicate atom IDs in atom group? (found " + - cvm::to_str(temp_id_list.size()) + - " unique atom IDs instead of" + - cvm::to_str(this->size()) + ").\n"); - return COLVARS_ERROR; + sorted_atoms_ids_list.sort(); + sorted_atoms_ids_list.unique(); + if (sorted_atoms_ids_list.size() != this->size()) { + return cvm::error("Error: duplicate atom IDs in atom group? (found " + + cvm::to_str(sorted_atoms_ids_list.size()) + + " unique atom IDs instead of " + + cvm::to_str(this->size()) + ").\n", BUG_ERROR); } - sorted_ids = std::vector (temp_id_list.size()); - unsigned int id_i = 0; - std::list::iterator li; - for (li = temp_id_list.begin(); li != temp_id_list.end(); ++li) { - sorted_ids[id_i] = *li; - id_i++; + + // Compute map between sorted and unsorted elements + sorted_atoms_ids.resize(this->size()); + sorted_atoms_ids_map.resize(this->size()); + std::list::iterator lsii = sorted_atoms_ids_list.begin(); + size_t ii = 0; + for ( ; ii < this->size(); lsii++, ii++) { + sorted_atoms_ids[ii] = *lsii; + size_t const pos = std::find(atoms_ids.begin(), atoms_ids.end(), *lsii) - + atoms_ids.begin(); + sorted_atoms_ids_map[ii] = pos; } - return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK); + + return COLVARS_OK; } diff --git a/lib/colvars/colvaratoms.h b/lib/colvars/colvaratoms.h index 71c587e230..93ae594aae 100644 --- a/lib/colvars/colvaratoms.h +++ b/lib/colvars/colvaratoms.h @@ -11,6 +11,7 @@ #define COLVARATOMS_H #include "colvarmodule.h" +#include "colvarproxy.h" #include "colvarparse.h" #include "colvardeps.h" @@ -226,9 +227,16 @@ protected: /// \brief Array of atom objects std::vector atoms; - /// \brief Array of atom identifiers for the MD program (0-based) + /// \brief Internal atom IDs for host code std::vector atoms_ids; + /// Sorted list of internal atom IDs (populated on-demand by + /// create_sorted_ids); used to read coordinate files + std::vector sorted_atoms_ids; + + /// Map entries of sorted_atoms_ids onto the original positions in the group + std::vector sorted_atoms_ids_map; + /// \brief Dummy atom position cvm::atom_pos dummy_atom_pos; @@ -272,19 +280,34 @@ public: return atoms.size(); } - std::string const print_atom_ids() const; - /// \brief If this option is on, this group merely acts as a wrapper /// for a fixed position; any calls to atoms within or to /// functions that return disaggregated data will fail bool b_dummy; - /// Sorted list of zero-based (internal) atom ids - /// (populated on-demand by create_sorted_ids) - std::vector sorted_ids; + /// Internal atom IDs (populated during initialization) + inline std::vector const &ids() const + { + return atoms_ids; + } - /// Allocates and populates the sorted list of atom ids - int create_sorted_ids(void); + std::string const print_atom_ids() const; + + /// Allocates and populates sorted_ids and sorted_ids_map + int create_sorted_ids(); + + /// Sorted internal atom IDs (populated on-demand by create_sorted_ids); + /// used to read coordinate files + inline std::vector const &sorted_ids() const + { + return sorted_atoms_ids; + } + + /// Map entries of sorted_atoms_ids onto the original positions in the group + inline std::vector const &sorted_ids_map() const + { + return sorted_atoms_ids_map; + } /// Detect whether two groups share atoms /// If yes, returns 1-based number of a common atom; else, returns 0 diff --git a/lib/colvars/colvarbias.cpp b/lib/colvars/colvarbias.cpp index 902ea4605d..29620fbee8 100644 --- a/lib/colvars/colvarbias.cpp +++ b/lib/colvars/colvarbias.cpp @@ -8,6 +8,7 @@ // Colvars repository at GitHub. #include "colvarmodule.h" +#include "colvarproxy.h" #include "colvarvalue.h" #include "colvarbias.h" #include "colvargrid.h" @@ -524,9 +525,18 @@ int colvarbias_ti::update_system_forces(std::vector const cvm::log("Updating system forces for bias "+this->name+"\n"); } - // Collect total colvar forces from the previous step + colvarproxy *proxy = cvm::main()->proxy; + size_t i; - if (cvm::step_relative() > 0) { + + if (proxy->total_forces_same_step()) { + for (i = 0; i < num_variables(); i++) { + ti_bin[i] = ti_avg_forces->current_bin_scalar(i); + } + } + + // Collect total colvar forces + if ((cvm::step_relative() > 0) || proxy->total_forces_same_step()) { if (ti_avg_forces->index_ok(ti_bin)) { for (i = 0; i < num_variables(); i++) { if (variables(i)->is_enabled(f_cv_subtract_applied_force)) { @@ -542,9 +552,11 @@ int colvarbias_ti::update_system_forces(std::vector const } } - // Set the index to be used in the next iteration, when total forces come in - for (i = 0; i < num_variables(); i++) { - ti_bin[i] = ti_avg_forces->current_bin_scalar(i); + if (!proxy->total_forces_same_step()) { + // Set the index for use in the next iteration, when total forces come in + for (i = 0; i < num_variables(); i++) { + ti_bin[i] = ti_avg_forces->current_bin_scalar(i); + } } return COLVARS_OK; diff --git a/lib/colvars/colvarbias_abf.cpp b/lib/colvars/colvarbias_abf.cpp index 5f5fe14978..771955a4fa 100644 --- a/lib/colvars/colvarbias_abf.cpp +++ b/lib/colvars/colvarbias_abf.cpp @@ -8,6 +8,7 @@ // Colvars repository at GitHub. #include "colvarmodule.h" +#include "colvarproxy.h" #include "colvar.h" #include "colvarbias_abf.h" @@ -16,18 +17,20 @@ colvarbias_abf::colvarbias_abf(char const *key) : colvarbias(key), b_UI_estimator(false), b_CZAR_estimator(false), + pabf_freq(0), system_force(NULL), gradients(NULL), samples(NULL), + pmf(NULL), z_gradients(NULL), z_samples(NULL), czar_gradients(NULL), + czar_pmf(NULL), last_gradients(NULL), last_samples(NULL) { } - int colvarbias_abf::init(std::string const &conf) { colvarbias::init(conf); @@ -91,7 +94,7 @@ int colvarbias_abf::init(std::string const &conf) // ************* checking the associated colvars ******************* - if (colvars.size() == 0) { + if (num_variables() == 0) { cvm::error("Error: no collective variables specified for the ABF bias.\n"); return COLVARS_ERROR; } @@ -102,7 +105,8 @@ int colvarbias_abf::init(std::string const &conf) } bool b_extended = false; - for (size_t i = 0; i < colvars.size(); i++) { + size_t i; + for (i = 0; i < num_variables(); i++) { if (colvars[i]->value().type() != colvarvalue::type_scalar) { cvm::error("Error: ABF bias can only use scalar-type variables.\n"); @@ -132,10 +136,10 @@ int colvarbias_abf::init(std::string const &conf) } if (get_keyval(conf, "maxForce", max_force)) { - if (max_force.size() != colvars.size()) { + if (max_force.size() != num_variables()) { cvm::error("Error: Number of parameters to maxForce does not match number of colvars."); } - for (size_t i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { if (max_force[i] < 0.0) { cvm::error("Error: maxForce should be non-negative."); } @@ -145,9 +149,9 @@ int colvarbias_abf::init(std::string const &conf) cap_force = false; } - bin.assign(colvars.size(), 0); - force_bin.assign(colvars.size(), 0); - system_force = new cvm::real [colvars.size()]; + bin.assign(num_variables(), 0); + force_bin.assign(num_variables(), 0); + system_force = new cvm::real [num_variables()]; // Construct empty grids based on the colvars if (cvm::debug()) { @@ -159,14 +163,14 @@ int colvarbias_abf::init(std::string const &conf) gradients->samples = samples; samples->has_parent_data = true; - // Data for eABF z-based estimator - if (b_extended) { + // Data for eAB F z-based estimator + if ( b_extended ) { get_keyval(conf, "CZARestimator", b_CZAR_estimator, true); // CZAR output files for stratified eABF get_keyval(conf, "writeCZARwindowFile", b_czar_window_file, false, colvarparse::parse_silent); - z_bin.assign(colvars.size(), 0); + z_bin.assign(num_variables(), 0); z_samples = new colvar_grid_count(colvars); z_samples->request_actual_value(); z_gradients = new colvar_grid_gradient(colvars); @@ -176,6 +180,27 @@ int colvarbias_abf::init(std::string const &conf) czar_gradients = new colvar_grid_gradient(colvars); } + // For now, we integrate on-the-fly iff the grid is < 3D + if ( num_variables() <= 3 ) { + pmf = new integrate_potential(colvars, gradients); + if ( b_CZAR_estimator ) { + czar_pmf = new integrate_potential(colvars, czar_gradients); + } + get_keyval(conf, "integrate", b_integrate, true); // Integrate for output + if ( num_variables() > 1 ) { + // Projected ABF + get_keyval(conf, "pABFintegrateFreq", pabf_freq, 0); + // Parameters for integrating initial (and final) gradient data + get_keyval(conf, "integrateInitSteps", integrate_initial_steps, 1e4); + get_keyval(conf, "integrateInitTol", integrate_initial_tol, 1e-6); + // for updating the integrated PMF on the fly + get_keyval(conf, "integrateSteps", integrate_steps, 100); + get_keyval(conf, "integrateTol", integrate_tol, 1e-4); + } + } else { + b_integrate = false; + } + // For shared ABF, we store a second set of grids. // This used to be only if "shared" was defined, // but now we allow calling share externally (e.g. from Tcl). @@ -188,6 +213,8 @@ int colvarbias_abf::init(std::string const &conf) // If custom grids are provided, read them if ( input_prefix.size() > 0 ) { read_gradients_samples(); + // Update divergence to account for input data + pmf->set_div(); } // if extendedLangrangian is on, then call UI estimator @@ -202,7 +229,7 @@ int colvarbias_abf::init(std::string const &conf) bool UI_restart = (input_prefix.size() > 0); - for (size_t i = 0; i < colvars.size(); i++) + for (i = 0; i < num_variables(); i++) { UI_lowerboundary.push_back(colvars[i]->lower_boundary); UI_upperboundary.push_back(colvars[i]->upper_boundary); @@ -238,6 +265,11 @@ colvarbias_abf::~colvarbias_abf() gradients = NULL; } + if (pmf) { + delete pmf; + pmf = NULL; + } + if (z_samples) { delete z_samples; z_samples = NULL; @@ -253,6 +285,11 @@ colvarbias_abf::~colvarbias_abf() czar_gradients = NULL; } + if (czar_pmf) { + delete czar_pmf; + czar_pmf = NULL; + } + // shared ABF // We used to only do this if "shared" was defined, // but now we can call shared externally @@ -280,38 +317,44 @@ int colvarbias_abf::update() { if (cvm::debug()) cvm::log("Updating ABF bias " + this->name); - if (cvm::step_relative() == 0) { + size_t i; + for (i = 0; i < num_variables(); i++) { + bin[i] = samples->current_bin_scalar(i); + } + if (cvm::proxy->total_forces_same_step()) { + // e.g. in LAMMPS, total forces are current + force_bin = bin; + } - // At first timestep, do only: - // initialization stuff (file operations relying on n_abf_biases - // compute current value of colvars + if (cvm::step_relative() > 0 || cvm::proxy->total_forces_same_step()) { - for (size_t i = 0; i < colvars.size(); i++) { - bin[i] = samples->current_bin_scalar(i); - } + if (update_bias) { +// if (b_adiabatic_reweighting) { +// // Update gradients non-locally based on conditional distribution of +// // fictitious variable TODO +// +// } else + if (samples->index_ok(force_bin)) { + // Only if requested and within bounds of the grid... - } else { - - for (size_t i = 0; i < colvars.size(); i++) { - bin[i] = samples->current_bin_scalar(i); - } - - if ( update_bias && samples->index_ok(force_bin) ) { - // Only if requested and within bounds of the grid... - - for (size_t i = 0; i < colvars.size(); i++) { - // get total forces (lagging by 1 timestep) from colvars - // and subtract previous ABF force if necessary - update_system_force(i); + for (i = 0; i < num_variables(); i++) { + // get total forces (lagging by 1 timestep) from colvars + // and subtract previous ABF force if necessary + update_system_force(i); + } + gradients->acc_force(force_bin, system_force); + if ( b_integrate ) { + pmf->update_div_neighbors(force_bin); + } } - gradients->acc_force(force_bin, system_force); } + if ( z_gradients && update_bias ) { - for (size_t i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { z_bin[i] = z_samples->current_bin_scalar(i); } if ( z_samples->index_ok(z_bin) ) { - for (size_t i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { // If we are outside the range of xi, the force has not been obtained above // the function is just an accessor, so cheap to call again anyway update_system_force(i); @@ -319,20 +362,36 @@ int colvarbias_abf::update() z_gradients->acc_force(z_bin, system_force); } } + + if ( b_integrate ) { + if ( pabf_freq && cvm::step_relative() % pabf_freq == 0 ) { + cvm::real err; + int iter = pmf->integrate(integrate_steps, integrate_tol, err); + if ( iter == integrate_steps ) { + cvm::log("Warning: PMF integration did not converge to " + cvm::to_str(integrate_tol) + + " in " + cvm::to_str(integrate_steps) + + " steps. Residual error: " + cvm::to_str(err)); + } + pmf->set_zero_minimum(); // TODO: do this only when necessary + } + } } - // save bin for next timestep - force_bin = bin; + if (!cvm::proxy->total_forces_same_step()) { + // e.g. in NAMD, total forces will be available for next timestep + // hence we store the current colvar bin + force_bin = bin; + } // Reset biasing forces from previous timestep - for (size_t i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { colvar_forces[i].reset(); } // Compute and apply the new bias, if applicable if (is_enabled(f_cvb_apply_force) && samples->index_ok(bin)) { - size_t count = samples->value(bin); + cvm::real count = samples->value(bin); cvm::real fact = 1.0; // Factor that ensures smooth introduction of the force @@ -341,21 +400,34 @@ int colvarbias_abf::update() (cvm::real(count - min_samples)) / (cvm::real(full_samples - min_samples)); } - const cvm::real * grad = &(gradients->value(bin)); + std::vector grad(num_variables()); + if ( pabf_freq ) { + // In projected ABF, the force is the PMF gradient estimate + pmf->vector_gradient_finite_diff(bin, grad); + } else { + // Normal ABF + gradients->vector_value(bin, grad); + } + +// if ( b_adiabatic_reweighting) { +// // Average of force according to conditional distribution of fictitious variable +// // need freshly integrated PMF, gradient TODO +// } else if ( fact != 0.0 ) { - if ( (colvars.size() == 1) && colvars[0]->periodic_boundaries() ) { + if ( (num_variables() == 1) && colvars[0]->periodic_boundaries() ) { // Enforce a zero-mean bias on periodic, 1D coordinates // in other words: boundary condition is that the biasing potential is periodic - colvar_forces[0].real_value = fact * (grad[0] / cvm::real(count) - gradients->average()); + // This is enforced naturally if using integrated PMF + colvar_forces[0].real_value = fact * (grad[0] - gradients->average ()); } else { - for (size_t i = 0; i < colvars.size(); i++) { + for (size_t i = 0; i < num_variables(); i++) { // subtracting the mean force (opposite of the FE gradient) means adding the gradient - colvar_forces[i].real_value = fact * grad[i] / cvm::real(count); + colvar_forces[i].real_value = fact * grad[i]; } } if (cap_force) { - for (size_t i = 0; i < colvars.size(); i++) { + for (size_t i = 0; i < num_variables(); i++) { if ( colvar_forces[i].real_value * colvar_forces[i].real_value > max_force[i] * max_force[i] ) { colvar_forces[i].real_value = (colvar_forces[i].real_value > 0 ? max_force[i] : -1.0 * max_force[i]); } @@ -400,9 +472,9 @@ int colvarbias_abf::update() // update UI estimator every step if (b_UI_estimator) { - std::vector x(colvars.size(),0); - std::vector y(colvars.size(),0); - for (size_t i = 0; i < colvars.size(); i++) + std::vector x(num_variables(),0); + std::vector y(num_variables(),0); + for (size_t i = 0; i < num_variables(); i++) { x[i] = colvars[i]->actual_value(); y[i] = colvars[i]->value(); @@ -416,7 +488,6 @@ int colvarbias_abf::update() int colvarbias_abf::replica_share() { - int p; if ( !cvm::replica_enabled() ) { cvm::error("Error: shared ABF: No replicas.\n"); @@ -438,6 +509,7 @@ int colvarbias_abf::replica_share() { char* msg_data = new char[msg_total]; if (cvm::replica_index() == 0) { + int p; // Replica 0 collects the delta gradient and count from the others. for (p = 1; p < cvm::replica_num(); p++) { // Receive the deltas. @@ -502,26 +574,60 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool app cvm::proxy->output_stream(samples_out_name, mode); if (!samples_os) { cvm::error("Error opening ABF samples file " + samples_out_name + " for writing"); + return; } samples->write_multicol(*samples_os); cvm::proxy->close_output_stream(samples_out_name); + // In dimension higher than 2, dx is easier to handle and visualize + if (num_variables() > 2) { + std::string samples_dx_out_name = prefix + ".count.dx"; + std::ostream *samples_dx_os = cvm::proxy->output_stream(samples_dx_out_name, mode); + if (!samples_os) { + cvm::error("Error opening samples file " + samples_dx_out_name + " for writing"); + return; + } + samples->write_opendx(*samples_dx_os); + *samples_dx_os << std::endl; + cvm::proxy->close_output_stream(samples_dx_out_name); + } + std::ostream *gradients_os = cvm::proxy->output_stream(gradients_out_name, mode); if (!gradients_os) { cvm::error("Error opening ABF gradient file " + gradients_out_name + " for writing"); + return; } gradients->write_multicol(*gradients_os); cvm::proxy->close_output_stream(gradients_out_name); - if (colvars.size() == 1) { - // Do numerical integration and output a PMF + if (b_integrate) { + // Do numerical integration (to high precision) and output a PMF + cvm::real err; + pmf->integrate(integrate_initial_steps, integrate_initial_tol, err); + pmf->set_zero_minimum(); + std::string pmf_out_name = prefix + ".pmf"; std::ostream *pmf_os = cvm::proxy->output_stream(pmf_out_name, mode); if (!pmf_os) { cvm::error("Error opening pmf file " + pmf_out_name + " for writing"); + return; } - gradients->write_1D_integral(*pmf_os); + pmf->write_multicol(*pmf_os); + + // In dimension higher than 2, dx is easier to handle and visualize + if (num_variables() > 2) { + std::string pmf_dx_out_name = prefix + ".pmf.dx"; + std::ostream *pmf_dx_os = cvm::proxy->output_stream(pmf_dx_out_name, mode); + if (!pmf_dx_os) { + cvm::error("Error opening pmf file " + pmf_dx_out_name + " for writing"); + return; + } + pmf->write_opendx(*pmf_dx_os); + *pmf_dx_os << std::endl; + cvm::proxy->close_output_stream(pmf_dx_out_name); + } + *pmf_os << std::endl; cvm::proxy->close_output_stream(pmf_out_name); } @@ -535,6 +641,7 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool app cvm::proxy->output_stream(z_samples_out_name, mode); if (!z_samples_os) { cvm::error("Error opening eABF z-histogram file " + z_samples_out_name + " for writing"); + return; } z_samples->write_multicol(*z_samples_os); cvm::proxy->close_output_stream(z_samples_out_name); @@ -546,6 +653,7 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool app cvm::proxy->output_stream(z_gradients_out_name, mode); if (!z_gradients_os) { cvm::error("Error opening eABF z-gradient file " + z_gradients_out_name + " for writing"); + return; } z_gradients->write_multicol(*z_gradients_os); cvm::proxy->close_output_stream(z_gradients_out_name); @@ -556,8 +664,7 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool app czar_gradients->index_ok(ix); czar_gradients->incr(ix)) { for (size_t n = 0; n < czar_gradients->multiplicity(); n++) { czar_gradients->set_value(ix, z_gradients->value_output(ix, n) - - cvm::temperature() * cvm::boltzmann() * z_samples->log_gradient_finite_diff(ix, n), - n); + - cvm::temperature() * cvm::boltzmann() * z_samples->log_gradient_finite_diff(ix, n), n); } } @@ -567,17 +674,39 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool app cvm::proxy->output_stream(czar_gradients_out_name, mode); if (!czar_gradients_os) { cvm::error("Error opening CZAR gradient file " + czar_gradients_out_name + " for writing"); + return; } czar_gradients->write_multicol(*czar_gradients_os); cvm::proxy->close_output_stream(czar_gradients_out_name); - if (colvars.size() == 1) { - // Do numerical integration and output a PMF + if (b_integrate) { + // Do numerical integration (to high precision) and output a PMF + cvm::real err; + czar_pmf->set_div(); + czar_pmf->integrate(integrate_initial_steps, integrate_initial_tol, err); + czar_pmf->set_zero_minimum(); + std::string czar_pmf_out_name = prefix + ".czar.pmf"; - std::ostream *czar_pmf_os = - cvm::proxy->output_stream(czar_pmf_out_name, mode); - if (!czar_pmf_os) cvm::error("Error opening CZAR pmf file " + czar_pmf_out_name + " for writing"); - czar_gradients->write_1D_integral(*czar_pmf_os); + std::ostream *czar_pmf_os = cvm::proxy->output_stream(czar_pmf_out_name, mode); + if (!czar_pmf_os) { + cvm::error("Error opening CZAR pmf file " + czar_pmf_out_name + " for writing"); + return; + } + czar_pmf->write_multicol(*czar_pmf_os); + + // In dimension higher than 2, dx is easier to handle and visualize + if (num_variables() > 2) { + std::string czar_pmf_dx_out_name = prefix + ".czar.pmf.dx"; + std::ostream *czar_pmf_dx_os = cvm::proxy->output_stream(czar_pmf_dx_out_name, mode); + if (!czar_pmf_dx_os) { + cvm::error("Error opening CZAR pmf file " + czar_pmf_dx_out_name + " for writing"); + return; + } + czar_pmf->write_opendx(*czar_pmf_dx_os); + *czar_pmf_dx_os << std::endl; + cvm::proxy->close_output_stream(czar_pmf_dx_out_name); + } + *czar_pmf_os << std::endl; cvm::proxy->close_output_stream(czar_pmf_out_name); } @@ -701,6 +830,10 @@ std::istream & colvarbias_abf::read_state_data(std::istream& is) if (! gradients->read_raw(is)) { return is; } + if (b_integrate) { + // Update divergence to account for restart data + pmf->set_div(); + } if (b_CZAR_estimator) { diff --git a/lib/colvars/colvarbias_abf.h b/lib/colvars/colvarbias_abf.h index 1defe72268..0260401292 100644 --- a/lib/colvars/colvarbias_abf.h +++ b/lib/colvars/colvarbias_abf.h @@ -40,28 +40,44 @@ private: /// Base filename(s) for reading previous gradient data (replaces data from restart file) std::vector input_prefix; - bool update_bias; - bool hide_Jacobian; - size_t full_samples; - size_t min_samples; + bool update_bias; + bool hide_Jacobian; + bool b_integrate; + + size_t full_samples; + size_t min_samples; /// frequency for updating output files - int output_freq; + int output_freq; /// Write combined files with a history of all output data? - bool b_history_files; + bool b_history_files; /// Write CZAR output file for stratified eABF (.zgrad) - bool b_czar_window_file; - size_t history_freq; + bool b_czar_window_file; + size_t history_freq; /// Umbrella Integration estimator of free energy from eABF UIestimator::UIestimator eabf_UI; - // Run UI estimator? - bool b_UI_estimator; - // Run CZAR estimator? - bool b_CZAR_estimator; + /// Run UI estimator? + bool b_UI_estimator; + /// Run CZAR estimator? + bool b_CZAR_estimator; - /// Cap applied biasing force? + /// Frequency for updating pABF PMF (if zero, pABF is not used) + int pabf_freq; + /// Max number of CG iterations for integrating PMF at startup and for file output + int integrate_initial_steps; + /// Tolerance for integrating PMF at startup and for file output + cvm::real integrate_initial_tol; + /// Max number of CG iterations for integrating PMF at on-the-fly pABF updates + int integrate_steps; + /// Tolerance for integrating PMF at on-the-fly pABF updates + cvm::real integrate_tol; + + /// Cap the biasing force to be applied? bool cap_force; std::vector max_force; + // Frequency for updating 2D gradients + int integrate_freq; + // Internal data and methods std::vector bin, force_bin, z_bin; @@ -71,12 +87,16 @@ private: colvar_grid_gradient *gradients; /// n-dim grid of number of samples colvar_grid_count *samples; + /// n-dim grid of pmf (dimension 1 to 3) + integrate_potential *pmf; /// n-dim grid: average force on "real" coordinate for eABF z-based estimator colvar_grid_gradient *z_gradients; /// n-dim grid of number of samples on "real" coordinate for eABF z-based estimator colvar_grid_count *z_samples; /// n-dim grid contining CZAR estimator of "real" free energy gradients colvar_grid_gradient *czar_gradients; + /// n-dim grid of CZAR pmf (dimension 1 to 3) + integrate_potential *czar_pmf; inline int update_system_force(size_t i) { @@ -96,9 +116,9 @@ private: } // shared ABF - bool shared_on; - size_t shared_freq; - int shared_last_step; + bool shared_on; + size_t shared_freq; + int shared_last_step; // Share between replicas -- may be called independently of update virtual int replica_share(); @@ -114,12 +134,12 @@ private: //// Give the count at a given bin index. virtual int bin_count(int bin_index); - /// Write human-readable FE gradients and sample count - void write_gradients_samples(const std::string &prefix, bool append = false); - void write_last_gradients_samples(const std::string &prefix, bool append = false); + /// Write human-readable FE gradients and sample count, and DX file in dim > 2 + void write_gradients_samples(const std::string &prefix, bool append = false); + void write_last_gradients_samples(const std::string &prefix, bool append = false); /// Read human-readable FE gradients and sample count (if not using restart) - void read_gradients_samples(); + void read_gradients_samples(); std::istream& read_state_data(std::istream&); std::ostream& write_state_data(std::ostream&); diff --git a/lib/colvars/colvarbias_alb.cpp b/lib/colvars/colvarbias_alb.cpp index 124a15c5da..187ecc363a 100644 --- a/lib/colvars/colvarbias_alb.cpp +++ b/lib/colvars/colvarbias_alb.cpp @@ -7,13 +7,11 @@ // If you wish to distribute your changes, please submit them to the // Colvars repository at GitHub. -#include -#include -#include +#include #include "colvarmodule.h" -#include "colvarbias_alb.h" #include "colvarbias.h" +#include "colvarbias_alb.h" #ifdef _MSC_VER #if _MSC_VER <= 1700 @@ -45,22 +43,22 @@ int colvarbias_alb::init(std::string const &conf) size_t i; // get the initial restraint centers - colvar_centers.resize(colvars.size()); + colvar_centers.resize(num_variables()); - means.resize(colvars.size()); - ssd.resize(colvars.size()); //sum of squares of differences from mean + means.resize(num_variables()); + ssd.resize(num_variables()); //sum of squares of differences from mean //setup force vectors - max_coupling_range.resize(colvars.size()); - max_coupling_rate.resize(colvars.size()); - coupling_accum.resize(colvars.size()); - set_coupling.resize(colvars.size()); - current_coupling.resize(colvars.size()); - coupling_rate.resize(colvars.size()); + max_coupling_range.resize(num_variables()); + max_coupling_rate.resize(num_variables()); + coupling_accum.resize(num_variables()); + set_coupling.resize(num_variables()); + current_coupling.resize(num_variables()); + coupling_rate.resize(num_variables()); enable(f_cvb_apply_force); - for (i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { colvar_centers[i].type(colvars[i]->value()); //zero moments means[i] = ssd[i] = 0; @@ -70,7 +68,7 @@ int colvarbias_alb::init(std::string const &conf) } if (get_keyval(conf, "centers", colvar_centers, colvar_centers)) { - for (i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { colvar_centers[i].apply_constraints(); } } else { @@ -78,7 +76,7 @@ int colvarbias_alb::init(std::string const &conf) cvm::fatal_error("Error: must define the initial centers of adaptive linear bias .\n"); } - if (colvar_centers.size() != colvars.size()) + if (colvar_centers.size() != num_variables()) cvm::fatal_error("Error: number of centers does not match " "that of collective variables.\n"); @@ -100,17 +98,17 @@ int colvarbias_alb::init(std::string const &conf) //initial guess if (!get_keyval(conf, "forceConstant", set_coupling, set_coupling)) - for (i =0 ; i < colvars.size(); i++) + for (i =0 ; i < num_variables(); i++) set_coupling[i] = 0.; //how we're going to increase to that point - for (i = 0; i < colvars.size(); i++) + for (i = 0; i < num_variables(); i++) coupling_rate[i] = (set_coupling[i] - current_coupling[i]) / update_freq; if (!get_keyval(conf, "forceRange", max_coupling_range, max_coupling_range)) { //set to default - for (i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { if (cvm::temperature() > 0) max_coupling_range[i] = 3 * cvm::temperature() * cvm::boltzmann(); else @@ -120,7 +118,7 @@ int colvarbias_alb::init(std::string const &conf) if (!get_keyval(conf, "rateMax", max_coupling_rate, max_coupling_rate)) { //set to default - for (i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { max_coupling_rate[i] = max_coupling_range[i] / (10 * update_freq); } } @@ -151,7 +149,7 @@ int colvarbias_alb::update() // Force and energy calculation bool finished_equil_flag = 1; cvm::real delta; - for (size_t i = 0; i < colvars.size(); i++) { + for (size_t i = 0; i < num_variables(); i++) { colvar_forces[i] = -1.0 * restraint_force(restraint_convert_k(current_coupling[i], colvars[i]->width), colvars[i], colvar_centers[i]); @@ -168,7 +166,9 @@ int colvarbias_alb::update() } else { //check if we've reached the setpoint - if (coupling_rate[i] == 0 || pow(current_coupling[i] - set_coupling[i],2) < pow(coupling_rate[i],2)) { + cvm::real const coupling_diff = current_coupling[i] - set_coupling[i]; + if ((coupling_rate[i] == 0) || + ((coupling_diff*coupling_diff) < (coupling_rate[i]*coupling_rate[i]))) { finished_equil_flag &= 1; //we continue equilibrating as long as we haven't reached all the set points } else { @@ -209,7 +209,7 @@ int colvarbias_alb::update() cvm::real temp; //reset means and sum of squares of differences - for (size_t i = 0; i < colvars.size(); i++) { + for (size_t i = 0; i < num_variables(); i++) { temp = 2. * (means[i] / (static_cast (colvar_centers[i])) - 1) * ssd[i] / (update_calls - 1); @@ -222,7 +222,7 @@ int colvarbias_alb::update() ssd[i] = 0; //stochastic if we do that update or not - if (colvars.size() == 1 || rand() < RAND_MAX / ((int) colvars.size())) { + if (num_variables() == 1 || rand() < RAND_MAX / ((int) num_variables())) { coupling_accum[i] += step_size * step_size; current_coupling[i] = set_coupling[i]; set_coupling[i] += max_coupling_range[i] / sqrt(coupling_accum[i]) * step_size; @@ -284,37 +284,37 @@ std::string const colvarbias_alb::get_state_params() const std::ostringstream os; os << " setCoupling "; size_t i; - for (i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { os << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width) << set_coupling[i] << "\n"; } os << " currentCoupling "; - for (i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { os << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width) << current_coupling[i] << "\n"; } os << " maxCouplingRange "; - for (i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { os << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width) << max_coupling_range[i] << "\n"; } os << " couplingRate "; - for (i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { os << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width) << coupling_rate[i] << "\n"; } os << " couplingAccum "; - for (i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { os << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width) << coupling_accum[i] << "\n"; } os << " mean "; - for (i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { os << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width) << means[i] << "\n"; } os << " ssd "; - for (i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { os << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width) << ssd[i] << "\n"; } @@ -350,7 +350,7 @@ std::ostream & colvarbias_alb::write_traj_label(std::ostream &os) } if (b_output_centers) - for (size_t i = 0; i < colvars.size(); i++) { + for (size_t i = 0; i < num_variables(); i++) { size_t const this_cv_width = (colvars[i]->value()).output_width(cvm::cv_width); os << " x0_" << cvm::wrap_string(colvars[i]->name, this_cv_width-3); @@ -378,7 +378,7 @@ std::ostream & colvarbias_alb::write_traj(std::ostream &os) if (b_output_centers) - for (size_t i = 0; i < colvars.size(); i++) { + for (size_t i = 0; i < num_variables(); i++) { os << " " << std::setprecision(cvm::cv_prec) << std::setw(cvm::cv_width) << colvar_centers[i]; diff --git a/lib/colvars/colvarbias_histogram.cpp b/lib/colvars/colvarbias_histogram.cpp index 0722e6384d..329b1d9dc0 100644 --- a/lib/colvars/colvarbias_histogram.cpp +++ b/lib/colvars/colvarbias_histogram.cpp @@ -8,10 +8,10 @@ // Colvars repository at GitHub. #include "colvarmodule.h" +#include "colvarproxy.h" #include "colvar.h" #include "colvarbias_histogram.h" -/// Histogram "bias" constructor colvarbias_histogram::colvarbias_histogram(char const *key) : colvarbias(key), @@ -44,7 +44,7 @@ int colvarbias_histogram::init(std::string const &conf) get_keyval(conf, "gatherVectorColvars", colvar_array, colvar_array); if (colvar_array) { - for (i = 0; i < colvars.size(); i++) { // should be all vector + for (i = 0; i < num_variables(); i++) { // should be all vector if (colvars[i]->value().type() != colvarvalue::type_vector) { cvm::error("Error: used gatherVectorColvars with non-vector colvar.\n", INPUT_ERROR); return INPUT_ERROR; @@ -63,7 +63,7 @@ int colvarbias_histogram::init(std::string const &conf) } } } else { - for (i = 0; i < colvars.size(); i++) { // should be all scalar + for (i = 0; i < num_variables(); i++) { // should be all scalar if (colvars[i]->value().type() != colvarvalue::type_scalar) { cvm::error("Error: only scalar colvars are supported when gatherVectorColvars is off.\n", INPUT_ERROR); return INPUT_ERROR; @@ -77,7 +77,7 @@ int colvarbias_histogram::init(std::string const &conf) get_keyval(conf, "weights", weights, weights); } - for (i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { colvars[i]->enable(f_cv_grid); } @@ -116,7 +116,7 @@ int colvarbias_histogram::update() } // assign a valid bin size - bin.assign(colvars.size(), 0); + bin.assign(num_variables(), 0); if (out_name.size() == 0) { // At the first timestep, we need to assign out_name since @@ -137,7 +137,7 @@ int colvarbias_histogram::update() if (colvar_array_size == 0) { // update indices for scalar values size_t i; - for (i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { bin[i] = grid->current_bin_scalar(i); } @@ -148,7 +148,7 @@ int colvarbias_histogram::update() // update indices for vector/array values size_t iv, i; for (iv = 0; iv < colvar_array_size; iv++) { - for (i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { bin[i] = grid->current_bin_scalar(i, iv); } diff --git a/lib/colvars/colvarbias_meta.cpp b/lib/colvars/colvarbias_meta.cpp index b0d154dfc9..f3ae3631a0 100644 --- a/lib/colvars/colvarbias_meta.cpp +++ b/lib/colvars/colvarbias_meta.cpp @@ -27,7 +27,8 @@ #define PATHSEP "/" #endif - +#include "colvarmodule.h" +#include "colvarproxy.h" #include "colvar.h" #include "colvarbias_meta.h" diff --git a/lib/colvars/colvarbias_restraint.cpp b/lib/colvars/colvarbias_restraint.cpp index 23534f56eb..4ed1a95f94 100644 --- a/lib/colvars/colvarbias_restraint.cpp +++ b/lib/colvars/colvarbias_restraint.cpp @@ -7,7 +7,10 @@ // If you wish to distribute your changes, please submit them to the // Colvars repository at GitHub. +#include + #include "colvarmodule.h" +#include "colvarproxy.h" #include "colvarvalue.h" #include "colvarbias_restraint.h" @@ -150,13 +153,14 @@ colvarbias_restraint_k::colvarbias_restraint_k(char const *key) : colvarbias(key), colvarbias_ti(key), colvarbias_restraint(key) { force_k = -1.0; + check_positive_k = true; } int colvarbias_restraint_k::init(std::string const &conf) { get_keyval(conf, "forceConstant", force_k, (force_k > 0.0 ? force_k : 1.0)); - if (force_k < 0.0) { + if (check_positive_k && (force_k < 0.0)) { cvm::error("Error: undefined or invalid force constant.\n", INPUT_ERROR); return INPUT_ERROR; } @@ -177,6 +181,7 @@ colvarbias_restraint_moving::colvarbias_restraint_moving(char const *key) target_nstages = 0; target_nsteps = 0; stage = 0; + acc_work = 0.0; b_chg_centers = false; b_chg_force_k = false; } @@ -203,6 +208,14 @@ int colvarbias_restraint_moving::init(std::string const &conf) cvm::error("Error: targetNumStages and lambdaSchedule are incompatible.\n", INPUT_ERROR); return cvm::get_error(); } + + get_keyval_feature(this, conf, "outputAccumulatedWork", + f_cvb_output_acc_work, + is_enabled(f_cvb_output_acc_work)); + if (is_enabled(f_cvb_output_acc_work) && (target_nstages > 0)) { + return cvm::error("Error: outputAccumulatedWork and targetNumStages " + "are incompatible.\n", INPUT_ERROR); + } } return COLVARS_OK; @@ -246,8 +259,6 @@ colvarbias_restraint_centers_moving::colvarbias_restraint_centers_moving(char co { b_chg_centers = false; b_output_centers = false; - b_output_acc_work = false; - acc_work = 0.0; } @@ -288,9 +299,6 @@ int colvarbias_restraint_centers_moving::init(std::string const &conf) 0.5); } - get_keyval(conf, "outputAccumulatedWork", b_output_acc_work, - b_output_acc_work); // TODO this conflicts with stages - } else { target_centers.clear(); } @@ -382,12 +390,14 @@ int colvarbias_restraint_centers_moving::update() int colvarbias_restraint_centers_moving::update_acc_work() { - if (b_output_acc_work) { - if ((cvm::step_relative() > 0) && - (cvm::step_absolute() <= target_nsteps)) { - for (size_t i = 0; i < num_variables(); i++) { - // project forces on the calculated increments at this step - acc_work += colvar_forces[i] * centers_incr[i]; + if (b_chg_centers) { + if (is_enabled(f_cvb_output_acc_work)) { + if ((cvm::step_relative() > 0) && + (cvm::step_absolute() <= target_nsteps)) { + for (size_t i = 0; i < num_variables(); i++) { + // project forces on the calculated increments at this step + acc_work += colvar_forces[i] * centers_incr[i]; + } } } } @@ -410,7 +420,7 @@ std::string const colvarbias_restraint_centers_moving::get_state_params() const } os << "\n"; - if (b_output_acc_work) { + if (is_enabled(f_cvb_output_acc_work)) { os << "accumulatedWork " << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width) << acc_work << "\n"; @@ -429,7 +439,7 @@ int colvarbias_restraint_centers_moving::set_state_params(std::string const &con // cvm::log ("Reading the updated restraint centers from the restart.\n"); if (!get_keyval(conf, "centers", colvar_centers)) cvm::error("Error: restraint centers are missing from the restart.\n"); - if (b_output_acc_work) { + if (is_enabled(f_cvb_output_acc_work)) { if (!get_keyval(conf, "accumulatedWork", acc_work)) cvm::error("Error: accumulatedWork is missing from the restart.\n"); } @@ -449,7 +459,7 @@ std::ostream & colvarbias_restraint_centers_moving::write_traj_label(std::ostrea } } - if (b_output_acc_work) { + if (b_chg_centers && is_enabled(f_cvb_output_acc_work)) { os << " W_" << cvm::wrap_string(this->name, cvm::en_width-2); } @@ -468,7 +478,7 @@ std::ostream & colvarbias_restraint_centers_moving::write_traj(std::ostream &os) } } - if (b_output_acc_work) { + if (b_chg_centers && is_enabled(f_cvb_output_acc_work)) { os << " " << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width) << acc_work; @@ -488,10 +498,11 @@ colvarbias_restraint_k_moving::colvarbias_restraint_k_moving(char const *key) { b_chg_force_k = false; target_equil_steps = 0; - target_force_k = 0.0; - starting_force_k = 0.0; + target_force_k = -1.0; + starting_force_k = -1.0; force_k_exp = 1.0; restraint_FE = 0.0; + force_k_incr = 0.0; } @@ -569,14 +580,13 @@ int colvarbias_restraint_k_moving::update() if (target_equil_steps == 0 || cvm::step_absolute() % target_nsteps >= target_equil_steps) { // Start averaging after equilibration period, if requested - // Square distance normalized by square colvar width - cvm::real dist_sq = 0.0; + // Derivative of energy with respect to force_k + cvm::real dU_dk = 0.0; for (size_t i = 0; i < num_variables(); i++) { - dist_sq += d_restraint_potential_dk(i); + dU_dk += d_restraint_potential_dk(i); } - - restraint_FE += 0.5 * force_k_exp * std::pow(lambda, force_k_exp - 1.0) - * (target_force_k - starting_force_k) * dist_sq; + restraint_FE += force_k_exp * std::pow(lambda, force_k_exp - 1.0) + * (target_force_k - starting_force_k) * dU_dk; } // Finish current stage... @@ -607,10 +617,13 @@ int colvarbias_restraint_k_moving::update() } else if (cvm::step_absolute() <= target_nsteps) { + // update force constant (slow growth) lambda = cvm::real(cvm::step_absolute()) / cvm::real(target_nsteps); + cvm::real const force_k_old = force_k; force_k = starting_force_k + (target_force_k - starting_force_k) * std::pow(lambda, force_k_exp); + force_k_incr = force_k - force_k_old; } } @@ -618,6 +631,23 @@ int colvarbias_restraint_k_moving::update() } +int colvarbias_restraint_k_moving::update_acc_work() +{ + if (b_chg_force_k) { + if (is_enabled(f_cvb_output_acc_work)) { + if (cvm::step_relative() > 0) { + cvm::real dU_dk = 0.0; + for (size_t i = 0; i < num_variables(); i++) { + dU_dk += d_restraint_potential_dk(i); + } + acc_work += dU_dk * force_k_incr; + } + } + } + return COLVARS_OK; +} + + std::string const colvarbias_restraint_k_moving::get_state_params() const { std::ostringstream os; @@ -626,6 +656,12 @@ std::string const colvarbias_restraint_k_moving::get_state_params() const os << "forceConstant " << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width) << force_k << "\n"; + + if (is_enabled(f_cvb_output_acc_work)) { + os << "accumulatedWork " + << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width) + << acc_work << "\n"; + } } return os.str(); } @@ -639,6 +675,10 @@ int colvarbias_restraint_k_moving::set_state_params(std::string const &conf) // cvm::log ("Reading the updated force constant from the restart.\n"); if (!get_keyval(conf, "forceConstant", force_k, force_k)) cvm::error("Error: force constant is missing from the restart.\n"); + if (is_enabled(f_cvb_output_acc_work)) { + if (!get_keyval(conf, "accumulatedWork", acc_work)) + cvm::error("Error: accumulatedWork is missing from the restart.\n"); + } } return COLVARS_OK; @@ -647,12 +687,21 @@ int colvarbias_restraint_k_moving::set_state_params(std::string const &conf) std::ostream & colvarbias_restraint_k_moving::write_traj_label(std::ostream &os) { + if (b_chg_force_k && is_enabled(f_cvb_output_acc_work)) { + os << " W_" + << cvm::wrap_string(this->name, cvm::en_width-2); + } return os; } std::ostream & colvarbias_restraint_k_moving::write_traj(std::ostream &os) { + if (b_chg_force_k && is_enabled(f_cvb_output_acc_work)) { + os << " " + << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width) + << acc_work; + } return os; } @@ -765,6 +814,7 @@ int colvarbias_restraint_harmonic::update() // update accumulated work using the current forces error_code |= colvarbias_restraint_centers_moving::update_acc_work(); + error_code |= colvarbias_restraint_k_moving::update_acc_work(); return error_code; } @@ -876,8 +926,8 @@ colvarbias_restraint_harmonic_walls::colvarbias_restraint_harmonic_walls(char co colvarbias_restraint_moving(key), colvarbias_restraint_k_moving(key) { - lower_wall_k = 0.0; - upper_wall_k = 0.0; + lower_wall_k = -1.0; + upper_wall_k = -1.0; } @@ -887,26 +937,6 @@ int colvarbias_restraint_harmonic_walls::init(std::string const &conf) colvarbias_restraint_moving::init(conf); colvarbias_restraint_k_moving::init(conf); - get_keyval(conf, "lowerWallConstant", lower_wall_k, - (lower_wall_k > 0.0) ? lower_wall_k : force_k); - get_keyval(conf, "upperWallConstant", upper_wall_k, - (upper_wall_k > 0.0) ? upper_wall_k : force_k); - - if (lower_wall_k * upper_wall_k > 0.0) { - for (size_t i = 0; i < num_variables(); i++) { - if (variables(i)->width != 1.0) - cvm::log("The lower and upper wall force constants for colvar \""+ - variables(i)->name+ - "\" will be rescaled to "+ - cvm::to_str(lower_wall_k / - (variables(i)->width * variables(i)->width))+ - " and "+ - cvm::to_str(upper_wall_k / - (variables(i)->width * variables(i)->width))+ - " according to the specified width.\n"); - } - } - enable(f_cvb_scalar_variables); size_t i; @@ -942,16 +972,23 @@ int colvarbias_restraint_harmonic_walls::init(std::string const &conf) } if ((lower_walls.size() == 0) && (upper_walls.size() == 0)) { - cvm::error("Error: no walls provided.\n", INPUT_ERROR); - return INPUT_ERROR; + return cvm::error("Error: no walls provided.\n", INPUT_ERROR); + } + + if (lower_walls.size() > 0) { + get_keyval(conf, "lowerWallConstant", lower_wall_k, + (lower_wall_k > 0.0) ? lower_wall_k : force_k); + } + if (upper_walls.size() > 0) { + get_keyval(conf, "upperWallConstant", upper_wall_k, + (upper_wall_k > 0.0) ? upper_wall_k : force_k); } if ((lower_walls.size() == 0) || (upper_walls.size() == 0)) { for (i = 0; i < num_variables(); i++) { if (variables(i)->is_enabled(f_cv_periodic)) { - cvm::error("Error: at least one variable is periodic, " - "both walls must be provided.\n", INPUT_ERROR); - return INPUT_ERROR; + return cvm::error("Error: at least one variable is periodic, " + "both walls must be provided.\n", INPUT_ERROR); } } } @@ -972,19 +1009,49 @@ int colvarbias_restraint_harmonic_walls::init(std::string const &conf) INPUT_ERROR); return INPUT_ERROR; } - force_k = lower_wall_k * upper_wall_k; - // transform the two constants to relative values + force_k = std::sqrt(lower_wall_k * upper_wall_k); + // transform the two constants to relative values using gemetric mean as ref + // to preserve force_k if provided as single parameter // (allow changing both via force_k) lower_wall_k /= force_k; upper_wall_k /= force_k; + } else { + // If only one wall is defined, need to rescale as well + if (lower_walls.size() > 0) { + force_k = lower_wall_k; + lower_wall_k = 1.0; + } + if (upper_walls.size() > 0) { + force_k = upper_wall_k; + upper_wall_k = 1.0; + } } - for (i = 0; i < num_variables(); i++) { - if (variables(i)->width != 1.0) - cvm::log("The force constant for colvar \""+variables(i)->name+ - "\" will be rescaled to "+ - cvm::to_str(force_k / (variables(i)->width * variables(i)->width))+ - " according to the specified width.\n"); + // Initialize starting value of the force constant (in case it's changing) + starting_force_k = force_k; + + if (lower_walls.size() > 0) { + for (i = 0; i < num_variables(); i++) { + if (variables(i)->width != 1.0) + cvm::log("The lower wall force constant for colvar \""+ + variables(i)->name+ + "\" will be rescaled to "+ + cvm::to_str(lower_wall_k * force_k / + (variables(i)->width * variables(i)->width))+ + " according to the specified width.\n"); + } + } + + if (upper_walls.size() > 0) { + for (i = 0; i < num_variables(); i++) { + if (variables(i)->width != 1.0) + cvm::log("The upper wall force constant for colvar \""+ + variables(i)->name+ + "\" will be rescaled to "+ + cvm::to_str(upper_wall_k * force_k / + (variables(i)->width * variables(i)->width))+ + " according to the specified width.\n"); + } } return COLVARS_OK; @@ -1001,6 +1068,8 @@ int colvarbias_restraint_harmonic_walls::update() error_code |= colvarbias_restraint::update(); + error_code |= colvarbias_restraint_k_moving::update_acc_work(); + return error_code; } @@ -1134,6 +1203,7 @@ colvarbias_restraint_linear::colvarbias_restraint_linear(char const *key) colvarbias_restraint_centers_moving(key), colvarbias_restraint_k_moving(key) { + check_positive_k = false; } @@ -1177,6 +1247,7 @@ int colvarbias_restraint_linear::update() // update accumulated work using the current forces error_code |= colvarbias_restraint_centers_moving::update_acc_work(); + error_code |= colvarbias_restraint_k_moving::update_acc_work(); return error_code; } diff --git a/lib/colvars/colvarbias_restraint.h b/lib/colvars/colvarbias_restraint.h index b10649cab1..3ee999c262 100644 --- a/lib/colvars/colvarbias_restraint.h +++ b/lib/colvars/colvarbias_restraint.h @@ -89,8 +89,12 @@ public: virtual int change_configuration(std::string const &conf); protected: + /// \brief Restraint force constant cvm::real force_k; + + /// \brief Whether the force constant should be positive + bool check_positive_k; }; @@ -129,6 +133,9 @@ protected: /// \brief Number of steps required to reach the target force constant /// or restraint centers long target_nsteps; + + /// \brief Accumulated work (computed when outputAccumulatedWork == true) + cvm::real acc_work; }; @@ -157,8 +164,7 @@ protected: /// \brief Initial value of the restraint centers std::vector initial_centers; - /// \brief Amplitude of the restraint centers' increment at each step - /// towards the new values (calculated from target_nsteps) + /// \brief Increment of the restraint centers at each step std::vector centers_incr; /// \brief Update the centers by interpolating between initial and target @@ -167,12 +173,6 @@ protected: /// Whether to write the current restraint centers to the trajectory file bool b_output_centers; - /// Whether to write the current accumulated work to the trajectory file - bool b_output_acc_work; - - /// \brief Accumulated work - cvm::real acc_work; - /// Update the accumulated work int update_acc_work(); }; @@ -212,6 +212,12 @@ protected: /// \brief Equilibration steps for restraint FE calculation through TI cvm::real target_equil_steps; + + /// \brief Increment of the force constant at each step + cvm::real force_k_incr; + + /// Update the accumulated work + int update_acc_work(); }; diff --git a/lib/colvars/colvarcomp.cpp b/lib/colvars/colvarcomp.cpp index 589de1d32a..c717e8f4c6 100644 --- a/lib/colvars/colvarcomp.cpp +++ b/lib/colvars/colvarcomp.cpp @@ -21,6 +21,9 @@ colvar::cvc::cvc() b_try_scalable(true) { init_cvc_requires(); + sup_coeff = 1.0; + period = 0.0; + wrap_center = 0.0; } @@ -30,40 +33,47 @@ colvar::cvc::cvc(std::string const &conf) b_periodic(false), b_try_scalable(true) { + init_cvc_requires(); + sup_coeff = 1.0; + period = 0.0; + wrap_center = 0.0; + init(conf); +} + + +int colvar::cvc::init(std::string const &conf) +{ + int error_code = COLVARS_OK; if (cvm::debug()) cvm::log("Initializing cvc base object.\n"); - init_cvc_requires(); - - if (get_keyval(conf, "name", this->name, std::string(""), parse_silent)) { + get_keyval(conf, "name", this->name, this->name); + if (name.size() > 0) { // Temporary description until child object is initialized description = "cvc " + name; } else { description = "uninitialized cvc"; } - get_keyval(conf, "componentCoeff", sup_coeff, 1.0); - get_keyval(conf, "componentExp", sup_np, 1); + get_keyval(conf, "componentCoeff", sup_coeff, sup_coeff); + get_keyval(conf, "componentExp", sup_np, sup_np); - get_keyval(conf, "period", period, 0.0); - get_keyval(conf, "wrapAround", wrap_center, 0.0); + get_keyval(conf, "period", period, period); + get_keyval(conf, "wrapAround", wrap_center, wrap_center); - get_keyval_feature((colvarparse *)this, conf, "debugGradients", + get_keyval_feature(dynamic_cast(this), conf, "debugGradients", f_cvc_debug_gradient, false, parse_silent); - { - bool b_no_PBC = false; - get_keyval(conf, "forceNoPBC", b_no_PBC, false); - if (b_no_PBC) { - disable(f_cvc_pbc_minimum_image); - } else { - enable(f_cvc_pbc_minimum_image); - } - // this does not use get_keyval_feature() only for backward compatibility + bool b_no_PBC = !is_enabled(f_cvc_pbc_minimum_image); // Enabled by default + get_keyval(conf, "forceNoPBC", b_no_PBC, b_no_PBC); + if (b_no_PBC) { + disable(f_cvc_pbc_minimum_image); + } else { + enable(f_cvc_pbc_minimum_image); } // Attempt scalable calculations when in parallel? (By default yes, if available) - get_keyval(conf, "scalable", b_try_scalable, true); + get_keyval(conf, "scalable", b_try_scalable, b_try_scalable); if (cvm::debug()) cvm::log("Done initializing cvc base object.\n"); diff --git a/lib/colvars/colvarcomp.h b/lib/colvars/colvarcomp.h index b94d798be9..b5c3b16098 100644 --- a/lib/colvars/colvarcomp.h +++ b/lib/colvars/colvarcomp.h @@ -20,52 +20,48 @@ // simple_scalar_dist_functions (derived_class) -#include -#include - - #include "colvarmodule.h" #include "colvar.h" #include "colvaratoms.h" -/// \brief Colvar component (base class); most implementations of -/// \link cvc \endlink utilize one or more \link -/// colvarmodule::atom \endlink or \link colvarmodule::atom_group -/// \endlink objects to access atoms. +/// \brief Colvar component (base class for collective variables) /// /// A \link cvc \endlink object (or an object of a -/// cvc-derived class) specifies how to calculate a collective -/// variable, its gradients and other related physical quantities -/// which do not depend only on the numeric value (the \link colvar -/// \endlink class already serves this purpose). +/// cvc-derived class) implements the calculation of a collective +/// variable, its gradients and any other related physical quantities +/// that depend on microscopic degrees of freedom. /// -/// No restriction is set to what kind of calculation a \link -/// cvc \endlink object performs (usually calculate an -/// analytical function of atomic coordinates). The only constraint -/// is that the value calculated is implemented as a \link colvarvalue -/// \endlink object. This serves to provide a unique way to calculate -/// scalar and non-scalar collective variables, and specify if and how -/// they can be combined together by the parent \link colvar \endlink -/// object. +/// No restriction is set to what kind of calculation a \link cvc \endlink +/// object performs (usually an analytical function of atomic coordinates). +/// The only constraints are that: \par +/// +/// - The value is calculated by the \link calc_value() \endlink +/// method, and is an object of \link colvarvalue \endlink class. This +/// provides a transparent way to treat scalar and non-scalar variables +/// alike, and allows an automatic selection of the applicable algorithms. +/// +/// - The object provides an implementation \link apply_force() \endlink to +/// apply forces to atoms. Typically, one or more \link cvm::atom_group +/// \endlink objects are used, but this is not a requirement for as long as +/// the \link cvc \endlink object communicates with the simulation program. /// /// If you wish to implement a new collective variable component, you /// should write your own class by inheriting directly from \link -/// cvc \endlink, or one of its derived classes (for instance, -/// \link distance \endlink is frequently used, because it provides +/// colvar::cvc \endlink, or one of its derived classes (for instance, +/// \link colvar::distance \endlink is frequently used, because it provides /// useful data and function members for any colvar based on two -/// atom groups). The steps are: \par -/// 1. add the name of this class under colvar.h \par -/// 2. add a call to the parser in colvar.C, within the function colvar::colvar() \par -/// 3. declare the class in colvarcomp.h \par -/// 4. implement the class in one of the files colvarcomp_*.C +/// atom groups). +/// +/// The steps are: \par +/// 1. Declare the new class as a derivative of \link colvar::cvc \endlink +/// in the file \link colvarcomp.h \endlink +/// 2. Implement the new class in a file named colvarcomp_.cpp +/// 3. Declare the name of the new class inside the \link colvar \endlink class +/// in \link colvar.h \endlink (see "list of available components") +/// 4. Add a call for the new class in colvar::init_components() +//// (file: colvar.cpp) /// -/// -/// The cvm::atom and cvm::atom_group classes are available to -/// transparently communicate with the simulation program. However, -/// they are not strictly needed, as long as all the degrees of -/// freedom associated to the cvc are properly evolved by a simple -/// call to e.g. apply_force(). class colvar::cvc : public colvarparse, public colvardeps @@ -102,12 +98,14 @@ public: /// \brief Constructor /// - /// At least one constructor which reads a string should be defined - /// for every class inheriting from cvc \param conf Contents - /// of the configuration file pertaining to this \link cvc - /// \endlink + /// Calls the init() function of the class cvc(std::string const &conf); + /// An init function should be defined for every class inheriting from cvc + /// \param conf Contents of the configuration file pertaining to this \link + /// cvc \endlink + virtual int init(std::string const &conf); + /// \brief Within the constructor, make a group parse its own /// options from the provided configuration string /// Returns reference to new group @@ -155,7 +153,7 @@ public: /// \brief Calculate the atomic gradients, to be reused later in /// order to apply forces - virtual void calc_gradients() = 0; + virtual void calc_gradients() {} /// \brief Calculate the atomic fit gradients void calc_fit_gradients(); @@ -235,7 +233,7 @@ public: virtual colvarvalue dist2_rgrad(colvarvalue const &x1, colvarvalue const &x2) const; - /// \brief Wrapp value (for periodic/symmetric cvcs) + /// \brief Wrap value (for periodic/symmetric cvcs) virtual void wrap(colvarvalue &x) const; /// \brief Pointers to all atom groups, to let colvars collect info diff --git a/lib/colvars/colvarcomp_coordnums.cpp b/lib/colvars/colvarcomp_coordnums.cpp index edfea96795..c34dc77215 100644 --- a/lib/colvars/colvarcomp_coordnums.cpp +++ b/lib/colvars/colvarcomp_coordnums.cpp @@ -18,6 +18,7 @@ + template cvm::real colvar::coordnum::switching_function(cvm::real const &r0, int const &en, @@ -32,8 +33,8 @@ cvm::real colvar::coordnum::switching_function(cvm::real const &r0, int const en2 = en/2; int const ed2 = ed/2; - cvm::real const xn = std::pow(l2, en2); - cvm::real const xd = std::pow(l2, ed2); + cvm::real const xn = cvm::integer_power(l2, en2); + cvm::real const xd = cvm::integer_power(l2, ed2); cvm::real const func = (1.0-xn)/(1.0-xd); if (calculate_gradients) { @@ -62,8 +63,8 @@ cvm::real colvar::coordnum::switching_function(cvm::rvector const &r0_vec, int const en2 = en/2; int const ed2 = ed/2; - cvm::real const xn = std::pow(l2, en2); - cvm::real const xd = std::pow(l2, ed2); + cvm::real const xn = cvm::integer_power(l2, en2); + cvm::real const xd = cvm::integer_power(l2, ed2); cvm::real const func = (1.0-xn)/(1.0-xd); if (calculate_gradients) { @@ -117,11 +118,17 @@ colvar::coordnum::coordnum(std::string const &conf) if (r0_vec.z < 0.0) r0_vec.z *= -1.0; } - get_keyval(conf, "expNumer", en, int(6) ); - get_keyval(conf, "expDenom", ed, int(12)); + get_keyval(conf, "expNumer", en, 6); + get_keyval(conf, "expDenom", ed, 12); if ( (en%2) || (ed%2) ) { - cvm::error("Error: odd exponents provided, can only use even ones.\n", INPUT_ERROR); + cvm::error("Error: odd exponent(s) provided, can only use even ones.\n", + INPUT_ERROR); + } + + if ( (en <= 0) || (ed <= 0) ) { + cvm::error("Error: negative exponent(s) provided.\n", + INPUT_ERROR); } if (!is_enabled(f_cvc_pbc_minimum_image)) { @@ -256,8 +263,13 @@ colvar::h_bond::h_bond(std::string const &conf) get_keyval(conf, "expDenom", ed, 8); if ( (en%2) || (ed%2) ) { - cvm::error("Error: odd exponents provided, can only use even ones.\n"); - return; + cvm::error("Error: odd exponent(s) provided, can only use even ones.\n", + INPUT_ERROR); + } + + if ( (en <= 0) || (ed <= 0) ) { + cvm::error("Error: negative exponent(s) provided.\n", + INPUT_ERROR); } if (cvm::debug()) @@ -324,12 +336,18 @@ colvar::selfcoordnum::selfcoordnum(std::string const &conf) group1 = parse_group(conf, "group1"); get_keyval(conf, "cutoff", r0, cvm::real(4.0 * cvm::unit_angstrom())); - get_keyval(conf, "expNumer", en, int(6) ); - get_keyval(conf, "expDenom", ed, int(12)); + get_keyval(conf, "expNumer", en, 6); + get_keyval(conf, "expDenom", ed, 12); + if ( (en%2) || (ed%2) ) { - cvm::error("Error: odd exponents provided, can only use even ones.\n"); - return; + cvm::error("Error: odd exponent(s) provided, can only use even ones.\n", + INPUT_ERROR); + } + + if ( (en <= 0) || (ed <= 0) ) { + cvm::error("Error: negative exponent(s) provided.\n", + INPUT_ERROR); } if (!is_enabled(f_cvc_pbc_minimum_image)) { @@ -407,12 +425,17 @@ colvar::groupcoordnum::groupcoordnum(std::string const &conf) if (r0_vec.z < 0.0) r0_vec.z *= -1.0; } - get_keyval(conf, "expNumer", en, int(6) ); - get_keyval(conf, "expDenom", ed, int(12)); + get_keyval(conf, "expNumer", en, 6); + get_keyval(conf, "expDenom", ed, 12); if ( (en%2) || (ed%2) ) { - cvm::error("Error: odd exponents provided, can only use even ones.\n"); - return; + cvm::error("Error: odd exponent(s) provided, can only use even ones.\n", + INPUT_ERROR); + } + + if ( (en <= 0) || (ed <= 0) ) { + cvm::error("Error: negative exponent(s) provided.\n", + INPUT_ERROR); } if (!is_enabled(f_cvc_pbc_minimum_image)) { @@ -444,8 +467,8 @@ cvm::real colvar::groupcoordnum::switching_function(cvm::real const &r0, int const en2 = en/2; int const ed2 = ed/2; - cvm::real const xn = std::pow(l2, en2); - cvm::real const xd = std::pow(l2, ed2); + cvm::real const xn = cvm::integer_power(l2, en2); + cvm::real const xd = cvm::integer_power(l2, ed2); cvm::real const func = (1.0-xn)/(1.0-xd); if (calculate_gradients) { @@ -477,8 +500,8 @@ cvm::real colvar::groupcoordnum::switching_function(cvm::rvector const &r0_vec, int const en2 = en/2; int const ed2 = ed/2; - cvm::real const xn = std::pow(l2, en2); - cvm::real const xd = std::pow(l2, ed2); + cvm::real const xn = cvm::integer_power(l2, en2); + cvm::real const xd = cvm::integer_power(l2, ed2); cvm::real const func = (1.0-xn)/(1.0-xd); if (calculate_gradients) { diff --git a/lib/colvars/colvarcomp_distances.cpp b/lib/colvars/colvarcomp_distances.cpp index ce8055843f..57b2a9a625 100644 --- a/lib/colvars/colvarcomp_distances.cpp +++ b/lib/colvars/colvarcomp_distances.cpp @@ -148,7 +148,7 @@ void colvar::distance_vec::apply_force(colvarvalue const &force) cvm::real colvar::distance_vec::dist2(colvarvalue const &x1, colvarvalue const &x2) const { - return cvm::position_dist2(x1.rvector_value, x2.rvector_value); + return (cvm::position_distance(x1.rvector_value, x2.rvector_value)).norm2(); } @@ -192,7 +192,7 @@ colvar::distance_z::distance_z(std::string const &conf) // this group is optional ref2 = parse_group(conf, "ref2", true); - if (ref2 && ref2->size()) { + if ( ref2 ) { cvm::log("Using axis joining the centers of mass of groups \"ref\" and \"ref2\""); fixed_axis = false; if (key_lookup(conf, "axis")) @@ -306,7 +306,7 @@ void colvar::distance_z::apply_force(colvarvalue const &force) if (!ref1->noforce) ref1->apply_colvar_force(force.real_value); - if (ref2 && ref2->size() && !ref2->noforce) + if (ref2 && !ref2->noforce) ref2->apply_colvar_force(force.real_value); if (!main->noforce) @@ -464,7 +464,7 @@ void colvar::distance_xy::apply_force(colvarvalue const &force) if (!ref1->noforce) ref1->apply_colvar_force(force.real_value); - if (ref2 && ref2->size() && !ref2->noforce) + if (ref2 && !ref2->noforce) ref2->apply_colvar_force(force.real_value); if (!main->noforce) @@ -581,6 +581,12 @@ colvar::distance_inv::distance_inv(std::string const &conf) } } + if (is_enabled(f_cvc_debug_gradient)) { + cvm::log("Warning: debugGradients will not give correct results " + "for distanceInv, because its value and gradients are computed " + "simultaneously.\n"); + } + x.type(colvarvalue::type_scalar); } @@ -601,11 +607,9 @@ void colvar::distance_inv::calc_value() for (cvm::atom_iter ai2 = group2->begin(); ai2 != group2->end(); ai2++) { cvm::rvector const dv = ai2->pos - ai1->pos; cvm::real const d2 = dv.norm2(); - cvm::real dinv = 1.0; - for (int ne = 0; ne < exponent/2; ne++) - dinv *= 1.0/d2; + cvm::real const dinv = cvm::integer_power(d2, -1*(exponent/2)); x.real_value += dinv; - cvm::rvector const dsumddv = -(cvm::real(exponent)) * dinv/d2 * dv; + cvm::rvector const dsumddv = -1.0*(exponent/2) * dinv/d2 * 2.0 * dv; ai1->grad += -1.0 * dsumddv; ai2->grad += dsumddv; } @@ -615,11 +619,9 @@ void colvar::distance_inv::calc_value() for (cvm::atom_iter ai2 = group2->begin(); ai2 != group2->end(); ai2++) { cvm::rvector const dv = cvm::position_distance(ai1->pos, ai2->pos); cvm::real const d2 = dv.norm2(); - cvm::real dinv = 1.0; - for (int ne = 0; ne < exponent/2; ne++) - dinv *= 1.0/d2; + cvm::real const dinv = cvm::integer_power(d2, -1*(exponent/2)); x.real_value += dinv; - cvm::rvector const dsumddv = -(cvm::real(exponent)) * dinv/d2 * dv; + cvm::rvector const dsumddv = -1.0*(exponent/2) * dinv/d2 * 2.0 * dv; ai1->grad += -1.0 * dsumddv; ai2->grad += dsumddv; } @@ -627,13 +629,11 @@ void colvar::distance_inv::calc_value() } x.real_value *= 1.0 / cvm::real(group1->size() * group2->size()); - x.real_value = std::pow(x.real_value, -1.0/(cvm::real(exponent))); -} + x.real_value = std::pow(x.real_value, -1.0/cvm::real(exponent)); - -void colvar::distance_inv::calc_gradients() -{ - cvm::real const dxdsum = (-1.0/(cvm::real(exponent))) * std::pow(x.real_value, exponent+1) / cvm::real(group1->size() * group2->size()); + cvm::real const dxdsum = (-1.0/(cvm::real(exponent))) * + cvm::integer_power(x.real_value, exponent+1) / + cvm::real(group1->size() * group2->size()); for (cvm::atom_iter ai1 = group1->begin(); ai1 != group1->end(); ai1++) { ai1->grad *= dxdsum; } @@ -643,6 +643,11 @@ void colvar::distance_inv::calc_gradients() } +void colvar::distance_inv::calc_gradients() +{ +} + + void colvar::distance_inv::apply_force(colvarvalue const &force) { if (!group1->noforce) @@ -974,14 +979,12 @@ colvar::rmsd::rmsd(std::string const &conf) "if provided, must be non-zero.\n"); return; } - } else { - // if not, rely on existing atom indices for the group - atoms->create_sorted_ids(); - ref_pos.resize(atoms->size()); } - cvm::load_coords(ref_pos_file.c_str(), ref_pos, atoms->sorted_ids, - ref_pos_col, ref_pos_col_value); + ref_pos.resize(atoms->size()); + + cvm::load_coords(ref_pos_file.c_str(), &ref_pos, atoms, + ref_pos_col, ref_pos_col_value); } } @@ -1167,13 +1170,11 @@ colvar::eigenvector::eigenvector(std::string const &conf) "if provided, must be non-zero.\n"); return; } - } else { - // if not, use atom indices - atoms->create_sorted_ids(); } ref_pos.resize(atoms->size()); - cvm::load_coords(file_name.c_str(), ref_pos, atoms->sorted_ids, file_col, file_col_value); + cvm::load_coords(file_name.c_str(), &ref_pos, atoms, + file_col, file_col_value); } } @@ -1244,13 +1245,11 @@ colvar::eigenvector::eigenvector(std::string const &conf) cvm::error("Error: vectorColValue, if provided, must be non-zero.\n"); return; } - } else { - // if not, use atom indices - atoms->create_sorted_ids(); } eigenvec.resize(atoms->size()); - cvm::load_coords(file_name.c_str(), eigenvec, atoms->sorted_ids, file_col, file_col_value); + cvm::load_coords(file_name.c_str(), &eigenvec, atoms, + file_col, file_col_value); } } diff --git a/lib/colvars/colvarcomp_protein.cpp b/lib/colvars/colvarcomp_protein.cpp index b8fc96cfad..91e47f13d9 100644 --- a/lib/colvars/colvarcomp_protein.cpp +++ b/lib/colvars/colvarcomp_protein.cpp @@ -150,8 +150,8 @@ void colvar::alpha_angles::calc_value() (theta[i])->calc_value(); cvm::real const t = ((theta[i])->value().real_value-theta_ref)/theta_tol; - cvm::real const f = ( (1.0 - std::pow(t, (int) 2)) / - (1.0 - std::pow(t, (int) 4)) ); + cvm::real const f = ( (1.0 - (t*t)) / + (1.0 - (t*t*t*t)) ); x.real_value += theta_norm * f; @@ -202,12 +202,12 @@ void colvar::alpha_angles::apply_force(colvarvalue const &force) for (size_t i = 0; i < theta.size(); i++) { cvm::real const t = ((theta[i])->value().real_value-theta_ref)/theta_tol; - cvm::real const f = ( (1.0 - std::pow(t, (int) 2)) / - (1.0 - std::pow(t, (int) 4)) ); + cvm::real const f = ( (1.0 - (t*t)) / + (1.0 - (t*t*t*t)) ); cvm::real const dfdt = - 1.0/(1.0 - std::pow(t, (int) 4)) * - ( (-2.0 * t) + (-1.0*f)*(-4.0 * std::pow(t, (int) 3)) ); + 1.0/(1.0 - (t*t*t*t)) * + ( (-2.0 * t) + (-1.0*f)*(-4.0 * (t*t*t)) ); (theta[i])->apply_force(theta_norm * dfdt * (1.0/theta_tol) * diff --git a/lib/colvars/colvarcomp_rotations.cpp b/lib/colvars/colvarcomp_rotations.cpp index 2650a9fe18..498ef7c2f5 100644 --- a/lib/colvars/colvarcomp_rotations.cpp +++ b/lib/colvars/colvarcomp_rotations.cpp @@ -50,12 +50,11 @@ colvar::orientation::orientation(std::string const &conf) "if provided, must be non-zero.\n"); return; } - } else { - // if not, use atom indices - atoms->create_sorted_ids(); } + ref_pos.resize(atoms->size()); - cvm::load_coords(file_name.c_str(), ref_pos, atoms->sorted_ids, file_col, file_col_value); + cvm::load_coords(file_name.c_str(), &ref_pos, atoms, + file_col, file_col_value); } } diff --git a/lib/colvars/colvardeps.cpp b/lib/colvars/colvardeps.cpp index ac906e7be7..80bd6670d3 100644 --- a/lib/colvars/colvardeps.cpp +++ b/lib/colvars/colvardeps.cpp @@ -8,10 +8,16 @@ // Colvars repository at GitHub. +#include "colvarmodule.h" +#include "colvarproxy.h" #include "colvardeps.h" + colvardeps::colvardeps() - : time_step_factor (1) {} +{ + time_step_factor = 1; +} + colvardeps::~colvardeps() { size_t i; @@ -416,6 +422,9 @@ void colvardeps::init_cvb_requires() { init_feature(f_cvb_get_total_force, "obtain total force", f_type_dynamic); f_req_children(f_cvb_get_total_force, f_cv_total_force); + init_feature(f_cvb_output_acc_work, "output accumulated work", f_type_user); + f_req_self(f_cvb_output_acc_work, f_cvb_apply_force); + init_feature(f_cvb_history_dependent, "history-dependent", f_type_static); init_feature(f_cvb_time_dependent, "time-dependent", f_type_static); @@ -540,7 +549,7 @@ void colvardeps::init_cv_requires() { f_req_exclude(f_cv_custom_function, f_cv_scripted); init_feature(f_cv_periodic, "periodic", f_type_static); - f_req_self(f_cv_periodic, f_cv_homogeneous); + f_req_self(f_cv_periodic, f_cv_scalar); init_feature(f_cv_scalar, "scalar", f_type_static); init_feature(f_cv_linear, "linear", f_type_static); init_feature(f_cv_homogeneous, "homogeneous", f_type_static); diff --git a/lib/colvars/colvardeps.h b/lib/colvars/colvardeps.h index bd892fbca8..940eefb01b 100644 --- a/lib/colvars/colvardeps.h +++ b/lib/colvars/colvardeps.h @@ -225,6 +225,8 @@ public: f_cvb_apply_force, /// \brief requires total forces f_cvb_get_total_force, + /// \brief whether this bias should record the accumulated work + f_cvb_output_acc_work, /// \brief depends on simulation history f_cvb_history_dependent, /// \brief depends on time diff --git a/lib/colvars/colvargrid.cpp b/lib/colvars/colvargrid.cpp index 9016e2c23a..407b336afd 100644 --- a/lib/colvars/colvargrid.cpp +++ b/lib/colvars/colvargrid.cpp @@ -14,6 +14,7 @@ #include "colvarcomp.h" #include "colvargrid.h" +#include colvar_grid_count::colvar_grid_count() : colvar_grid() @@ -22,43 +23,37 @@ colvar_grid_count::colvar_grid_count() } colvar_grid_count::colvar_grid_count(std::vector const &nx_i, - size_t const &def_count) + size_t const &def_count) : colvar_grid(nx_i, def_count, 1) {} colvar_grid_count::colvar_grid_count(std::vector &colvars, - size_t const &def_count) - : colvar_grid(colvars, def_count, 1) + size_t const &def_count, + bool margin) + : colvar_grid(colvars, def_count, 1, margin) {} colvar_grid_scalar::colvar_grid_scalar() - : colvar_grid(), samples(NULL), grad(NULL) + : colvar_grid(), samples(NULL) {} colvar_grid_scalar::colvar_grid_scalar(colvar_grid_scalar const &g) - : colvar_grid(g), samples(NULL), grad(NULL) + : colvar_grid(g), samples(NULL) { - grad = new cvm::real[nd]; } colvar_grid_scalar::colvar_grid_scalar(std::vector const &nx_i) - : colvar_grid(nx_i, 0.0, 1), samples(NULL), grad(NULL) + : colvar_grid(nx_i, 0.0, 1), samples(NULL) { - grad = new cvm::real[nd]; } colvar_grid_scalar::colvar_grid_scalar(std::vector &colvars, bool margin) - : colvar_grid(colvars, 0.0, 1, margin), samples(NULL), grad(NULL) + : colvar_grid(colvars, 0.0, 1, margin), samples(NULL) { - grad = new cvm::real[nd]; } colvar_grid_scalar::~colvar_grid_scalar() { - if (grad) { - delete [] grad; - grad = NULL; - } } cvm::real colvar_grid_scalar::maximum_value() const @@ -143,18 +138,18 @@ void colvar_grid_gradient::write_1D_integral(std::ostream &os) os << "# xi A(xi)\n"; - if ( cv.size() != 1 ) { + if (cv.size() != 1) { cvm::error("Cannot write integral for multi-dimensional gradient grids."); return; } integral = 0.0; - int_vals.push_back( 0.0 ); + int_vals.push_back(0.0); min = 0.0; // correction for periodic colvars, so that the PMF is periodic cvm::real corr; - if ( periodic[0] ) { + if (periodic[0]) { corr = average(); } else { corr = 0.0; @@ -171,7 +166,7 @@ void colvar_grid_gradient::write_1D_integral(std::ostream &os) } if ( integral < min ) min = integral; - int_vals.push_back( integral ); + int_vals.push_back(integral); } bin = 0.0; @@ -192,3 +187,669 @@ void colvar_grid_gradient::write_1D_integral(std::ostream &os) +integrate_potential::integrate_potential(std::vector &colvars, colvar_grid_gradient * gradients) + : colvar_grid_scalar(colvars, true), + gradients(gradients) +{ + // parent class colvar_grid_scalar is constructed with margin option set to true + // hence PMF grid is wider than gradient grid if non-PBC + + if (nd > 1) { + divergence.resize(nt); + + // Compute inverse of Laplacian diagonal for Jacobi preconditioning + // For now all code related to preconditioning is commented out + // until a method better than Jacobi is implemented +// cvm::log("Preparing inverse diagonal for preconditioning..."); +// inv_lap_diag.resize(nt); +// std::vector id(nt), lap_col(nt); +// for (int i = 0; i < nt; i++) { +// if (i % (nt / 100) == 0) +// cvm::log(cvm::to_str(i)); +// id[i] = 1.; +// atimes(id, lap_col); +// id[i] = 0.; +// inv_lap_diag[i] = 1. / lap_col[i]; +// } +// cvm::log("Done."); + } +} + + +int integrate_potential::integrate(const int itmax, const cvm::real &tol, cvm::real & err) +{ + int iter = 0; + + if (nd == 1) { + + cvm::real sum = 0.0; + cvm::real corr; + if ( periodic[0] ) { + corr = gradients->average(); // Enforce PBC by subtracting average gradient + } else { + corr = 0.0; + } + + std::vector ix; + // Iterate over valid indices in gradient grid + for (ix = new_index(); gradients->index_ok(ix); incr(ix)) { + set_value(ix, sum); + sum += (gradients->value_output(ix) - corr) * widths[0]; + } + if (index_ok(ix)) { + // This will happen if non-periodic: then PMF grid has one extra bin wrt gradient grid + set_value(ix, sum); + } + + } else if (nd <= 3) { + + nr_linbcg_sym(divergence, data, tol, itmax, iter, err); + cvm::log("Integrated in " + cvm::to_str(iter) + " steps, error: " + cvm::to_str(err)); + + } else { + cvm::error("Cannot integrate PMF in dimension > 3\n"); + } + + return iter; +} + + +void integrate_potential::set_div() +{ + if (nd == 1) return; + for (std::vector ix = new_index(); index_ok(ix); incr(ix)) { + update_div_local(ix); + } +} + + +void integrate_potential::update_div_neighbors(const std::vector &ix0) +{ + std::vector ix(ix0); + int i, j, k; + + // If not periodic, expanded grid ensures that neighbors of ix0 are valid grid points + if (nd == 1) { + return; + + } else if (nd == 2) { + + update_div_local(ix); + ix[0]++; wrap(ix); + update_div_local(ix); + ix[1]++; wrap(ix); + update_div_local(ix); + ix[0]--; wrap(ix); + update_div_local(ix); + + } else if (nd == 3) { + + for (i = 0; i<2; i++) { + ix[1] = ix0[1]; + for (j = 0; j<2; j++) { + ix[2] = ix0[2]; + for (k = 0; k<2; k++) { + wrap(ix); + update_div_local(ix); + ix[2]++; + } + ix[1]++; + } + ix[0]++; + } + } +} + +void integrate_potential::get_grad(cvm::real * g, std::vector &ix) +{ + size_t count, i; + bool edge = gradients->wrap_edge(ix); // Detect edge if non-PBC + + if (gradients->samples) { + count = gradients->samples->value(ix); + } else { + count = 1; + } + + if (!edge && count) { + cvm::real const *grad = &(gradients->value(ix)); + cvm::real const fact = 1.0 / count; + for ( i = 0; i &ix0) +{ + const int linear_index = address(ix0); + int i, j, k; + std::vector ix = ix0; + + if (nd == 2) { + // gradients at grid points surrounding the current scalar grid point + cvm::real g00[2], g01[2], g10[2], g11[2]; + + get_grad(g11, ix); + ix[0] = ix0[0] - 1; + get_grad(g01, ix); + ix[1] = ix0[1] - 1; + get_grad(g00, ix); + ix[0] = ix0[0]; + get_grad(g10, ix); + + divergence[linear_index] = ((g10[0]-g00[0] + g11[0]-g01[0]) / widths[0] + + (g01[1]-g00[1] + g11[1]-g10[1]) / widths[1]) * 0.5; + } else if (nd == 3) { + cvm::real gc[24]; // stores 3d gradients in 8 contiguous bins + int index = 0; + + ix[0] = ix0[0] - 1; + for (i = 0; i<2; i++) { + ix[1] = ix0[1] - 1; + for (j = 0; j<2; j++) { + ix[2] = ix0[2] - 1; + for (k = 0; k<2; k++) { + get_grad(gc + index, ix); + index += 3; + ix[2]++; + } + ix[1]++; + } + ix[0]++; + } + + divergence[linear_index] = + ((gc[3*4]-gc[0] + gc[3*5]-gc[3*1] + gc[3*6]-gc[3*2] + gc[3*7]-gc[3*3]) + / widths[0] + + (gc[3*2+1]-gc[0+1] + gc[3*3+1]-gc[3*1+1] + gc[3*6+1]-gc[3*4+1] + gc[3*7+1]-gc[3*5+1]) + / widths[1] + + (gc[3*1+2]-gc[0+2] + gc[3*3+2]-gc[3*2+2] + gc[3*5+2]-gc[3*4+2] + gc[3*7+2]-gc[3*6+2]) + / widths[2]) * 0.25; + } +} + + +/// Multiplication by sparse matrix representing Laplacian +/// NOTE: Laplacian must be symmetric for solving with CG +void integrate_potential::atimes(const std::vector &A, std::vector &LA) +{ + if (nd == 2) { + // DIMENSION 2 + + size_t index, index2; + int i, j; + cvm::real fact; + const cvm::real ffx = 1.0 / (widths[0] * widths[0]); + const cvm::real ffy = 1.0 / (widths[1] * widths[1]); + const int h = nx[1]; + const int w = nx[0]; + // offsets for 4 reference points of the Laplacian stencil + int xm = -h; + int xp = h; + int ym = -1; + int yp = 1; + + // NOTE on performance: this version is slightly sub-optimal because + // it contains two double loops on the core of the array (for x and y terms) + // The slightly faster version is in commit 0254cb5a2958cb2e135f268371c4b45fad34866b + // yet it is much uglier, and probably horrible to extend to dimension 3 + // All terms in the matrix are assigned (=) during the x loops, then updated (+=) + // with the y (and z) contributions + + + // All x components except on x edges + index = h; // Skip first column + + // Halve the term on y edges (if any) to preserve symmetry of the Laplacian matrix + // (Long Chen, Finite Difference Methods, UCI, 2017) + fact = periodic[1] ? 1.0 : 0.5; + + for (i=1; i &b, std::vector &x) +{ + for (size_t i=0; i &b, std::vector &x, const cvm::real &tol, + const int itmax, int &iter, cvm::real &err) +{ + cvm::real ak,akden,bk,bkden,bknum,bnrm; + const cvm::real EPS=1.0e-14; + int j; + std::vector p(nt), r(nt), z(nt); + + iter=0; + atimes(x,r); + for (j=0;j &colvars, - size_t const &def_count = 0); + size_t const &def_count = 0, + bool margin = false); /// Increment the counter at given position inline void incr_count(std::vector const &ix) @@ -1210,12 +1236,13 @@ public: int A0, A1, A2; std::vector ix = ix0; + // TODO this can be rewritten more concisely with wrap_edge() if (periodic[n]) { ix[n]--; wrap(ix); - A0 = data[address(ix)]; + A0 = value(ix); ix = ix0; ix[n]++; wrap(ix); - A1 = data[address(ix)]; + A1 = value(ix); if (A0 * A1 == 0) { return 0.; // can't handle empty bins } else { @@ -1224,10 +1251,10 @@ public: } } else if (ix[n] > 0 && ix[n] < nx[n]-1) { // not an edge ix[n]--; - A0 = data[address(ix)]; + A0 = value(ix); ix = ix0; ix[n]++; - A1 = data[address(ix)]; + A1 = value(ix); if (A0 * A1 == 0) { return 0.; // can't handle empty bins } else { @@ -1238,9 +1265,9 @@ public: // edge: use 2nd order derivative int increment = (ix[n] == 0 ? 1 : -1); // move right from left edge, or the other way around - A0 = data[address(ix)]; - ix[n] += increment; A1 = data[address(ix)]; - ix[n] += increment; A2 = data[address(ix)]; + A0 = value(ix); + ix[n] += increment; A1 = value(ix); + ix[n] += increment; A2 = value(ix); if (A0 * A1 * A2 == 0) { return 0.; // can't handle empty bins } else { @@ -1249,6 +1276,49 @@ public: } } } + + /// \brief Return the gradient of discrete count from finite differences + /// on the *same* grid for dimension n + inline cvm::real gradient_finite_diff(const std::vector &ix0, + int n = 0) + { + int A0, A1, A2; + std::vector ix = ix0; + + // FIXME this can be rewritten more concisely with wrap_edge() + if (periodic[n]) { + ix[n]--; wrap(ix); + A0 = value(ix); + ix = ix0; + ix[n]++; wrap(ix); + A1 = value(ix); + if (A0 * A1 == 0) { + return 0.; // can't handle empty bins + } else { + return cvm::real(A1 - A0) / (widths[n] * 2.); + } + } else if (ix[n] > 0 && ix[n] < nx[n]-1) { // not an edge + ix[n]--; + A0 = value(ix); + ix = ix0; + ix[n]++; + A1 = value(ix); + if (A0 * A1 == 0) { + return 0.; // can't handle empty bins + } else { + return cvm::real(A1 - A0) / (widths[n] * 2.); + } + } else { + // edge: use 2nd order derivative + int increment = (ix[n] == 0 ? 1 : -1); + // move right from left edge, or the other way around + A0 = value(ix); + ix[n] += increment; A1 = value(ix); + ix[n] += increment; A2 = value(ix); + return (-1.5 * cvm::real(A0) + 2. * cvm::real(A1) + - 0.5 * cvm::real(A2)) * increment / widths[n]; + } + } }; @@ -1289,27 +1359,57 @@ public: has_data = true; } - /// Return the gradient of the scalar field from finite differences - inline const cvm::real * gradient_finite_diff( const std::vector &ix0 ) + /// \brief Return the gradient of the scalar field from finite differences + /// Input coordinates are those of gradient grid, shifted wrt scalar grid + /// Should not be called on edges of scalar grid, provided the latter has margins + /// wrt gradient grid + inline void vector_gradient_finite_diff( const std::vector &ix0, std::vector &grad) { cvm::real A0, A1; std::vector ix; - if (nd != 2) { - cvm::error("Finite differences available in dimension 2 only."); - return grad; - } - for (unsigned int n = 0; n < nd; n++) { + size_t i, j, k, n; + + if (nd == 2) { + for (n = 0; n < 2; n++) { + ix = ix0; + A0 = value(ix); + ix[n]++; wrap(ix); + A1 = value(ix); + ix[1-n]++; wrap(ix); + A1 += value(ix); + ix[n]--; wrap(ix); + A0 += value(ix); + grad[n] = 0.5 * (A1 - A0) / widths[n]; + } + } else if (nd == 3) { + + cvm::real p[8]; // potential values within cube, indexed in binary (4 i + 2 j + k) ix = ix0; - A0 = data[address(ix)]; - ix[n]++; wrap(ix); - A1 = data[address(ix)]; - ix[1-n]++; wrap(ix); - A1 += data[address(ix)]; - ix[n]--; wrap(ix); - A0 += data[address(ix)]; - grad[n] = 0.5 * (A1 - A0) / widths[n]; + int index = 0; + for (i = 0; i<2; i++) { + ix[1] = ix0[1]; + for (j = 0; j<2; j++) { + ix[2] = ix0[2]; + for (k = 0; k<2; k++) { + wrap(ix); + p[index++] = value(ix); + ix[2]++; + } + ix[1]++; + } + ix[0]++; + } + + // The following would be easier to read using binary literals + // 100 101 110 111 000 001 010 011 + grad[0] = 0.25 * ((p[4] + p[5] + p[6] + p[7]) - (p[0] + p[1] + p[2] + p[3])) / widths[0]; + // 010 011 110 111 000 001 100 101 + grad[1] = 0.25 * ((p[2] + p[3] + p[6] + p[7]) - (p[0] + p[1] + p[4] + p[5])) / widths[0]; + // 001 011 101 111 000 010 100 110 + grad[2] = 0.25 * ((p[1] + p[3] + p[5] + p[7]) - (p[0] + p[2] + p[4] + p[6])) / widths[0]; + } else { + cvm::error("Finite differences available in dimension 2 and 3 only."); } - return grad; } /// \brief Return the value of the function at ix divided by its @@ -1373,10 +1473,6 @@ public: /// \brief Assuming that the map is a normalized probability density, /// calculates the entropy (uses widths if they are defined) cvm::real entropy() const; - -private: - // gradient - cvm::real * grad; }; @@ -1390,6 +1486,10 @@ public: /// should be divided colvar_grid_count *samples; + /// \brief Provide the floating point weights by which each binned value + /// should be divided (alternate to samples, only one should be non-null) + colvar_grid_scalar *weights; + /// Default constructor colvar_grid_gradient(); @@ -1403,6 +1503,29 @@ public: /// Constructor from a vector of colvars colvar_grid_gradient(std::vector &colvars); + /// \brief Get a vector with the binned value(s) indexed by ix, normalized if applicable + inline void vector_value(std::vector const &ix, std::vector &v) const + { + cvm::real const * p = &value(ix); + if (samples) { + int count = samples->value(ix); + if (count) { + cvm::real invcount = 1.0 / count; + for (size_t i = 0; i < mult; i++) { + v[i] = invcount * p[i]; + } + } else { + for (size_t i = 0; i < mult; i++) { + v[i] = 0.0; + } + } + } else { + for (size_t i = 0; i < mult; i++) { + v[i] = p[i]; + } + } + } + /// \brief Accumulate the value inline void acc_value(std::vector const &ix, std::vector const &values) { for (size_t imult = 0; imult < mult; imult++) { @@ -1412,15 +1535,6 @@ public: samples->incr_count(ix); } - /// \brief Accumulate the gradient - inline void acc_grad(std::vector const &ix, cvm::real const *grads) { - for (size_t imult = 0; imult < mult; imult++) { - data[address(ix) + imult] += grads[imult]; - } - if (samples) - samples->incr_count(ix); - } - /// \brief Accumulate the gradient based on the force (i.e. sums the /// opposite of the force) inline void acc_force(std::vector const &ix, cvm::real const *forces) { @@ -1431,6 +1545,17 @@ public: samples->incr_count(ix); } + /// \brief Accumulate the gradient based on the force (i.e. sums the + /// opposite of the force) with a non-integer weight + inline void acc_force_weighted(std::vector const &ix, + cvm::real const *forces, + cvm::real weight) { + for (size_t imult = 0; imult < mult; imult++) { + data[address(ix) + imult] -= forces[imult] * weight; + } + weights->acc_value(ix, weight); + } + /// \brief Return the value of the function at ix divided by its /// number of samples (if the count grid is defined) virtual inline cvm::real value_output(std::vector const &ix, @@ -1498,5 +1623,70 @@ public: }; + +/// Integrate (1D, 2D or 3D) gradients + +class integrate_potential : public colvar_grid_scalar +{ + public: + + integrate_potential(); + + virtual ~integrate_potential() + {} + + /// Constructor from a vector of colvars + gradient grid + integrate_potential (std::vector &colvars, colvar_grid_gradient * gradients); + + /// \brief Calculate potential from divergence (in 2D); return number of steps + int integrate (const int itmax, const cvm::real & tol, cvm::real & err); + + /// \brief Update matrix containing divergence and boundary conditions + /// based on new gradient point value, in neighboring bins + void update_div_neighbors(const std::vector &ix); + + /// \brief Set matrix containing divergence and boundary conditions + /// based on complete gradient grid + void set_div(); + + /// \brief Add constant to potential so that its minimum value is zero + /// Useful e.g. for output + inline void set_zero_minimum() { + add_constant(-1.0 * minimum_value()); + } + + protected: + + // Reference to gradient grid + colvar_grid_gradient *gradients; + + /// Array holding divergence + boundary terms (modified Neumann) if not periodic + std::vector divergence; + +// std::vector inv_lap_diag; // Inverse of the diagonal of the Laplacian; for conditioning + + /// \brief Update matrix containing divergence and boundary conditions + /// called by update_div_neighbors + void update_div_local(const std::vector &ix); + + /// Obtain the gradient vector at given location ix, if available + /// or zero if it is on the edge of the gradient grid + /// ix gets wrapped in PBC + void get_grad(cvm::real * g, std::vector &ix); + + /// \brief Solve linear system based on CG, valid for symmetric matrices only + void nr_linbcg_sym(const std::vector &b, std::vector &x, + const cvm::real &tol, const int itmax, int &iter, cvm::real &err); + + /// l2 norm of a vector + cvm::real l2norm(const std::vector &x); + + /// Multiplication by sparse matrix representing Lagrangian (or its transpose) + void atimes(const std::vector &x, std::vector &r); + +// /// Inversion of preconditioner matrix +// void asolve(const std::vector &b, std::vector &x); +}; + #endif diff --git a/lib/colvars/colvarmodule.cpp b/lib/colvars/colvarmodule.cpp index f293aac63f..c9e2d14116 100644 --- a/lib/colvars/colvarmodule.cpp +++ b/lib/colvars/colvarmodule.cpp @@ -24,15 +24,16 @@ #include "colvaratoms.h" #include "colvarcomp.h" + colvarmodule::colvarmodule(colvarproxy *proxy_in) { depth_s = 0; cv_traj_os = NULL; - // pointer to the proxy object if (proxy == NULL) { - proxy = proxy_in; - parse = new colvarparse(); + proxy = proxy_in; // Pointer to the proxy object + parse = new colvarparse(); // Parsing object for global options + version_int = proxy->get_version_from_string(COLVARS_VERSION); } else { // TODO relax this error to handle multiple molecules in VMD // once the module is not static anymore @@ -57,22 +58,24 @@ colvarmodule::colvarmodule(colvarproxy *proxy_in) // "it_restart" will be set by the input state file, if any; // "it" should be updated by the proxy colvarmodule::it = colvarmodule::it_restart = 0; - colvarmodule::it_restart_from_state_file = true; - colvarmodule::use_scripted_forces = false; + use_scripted_forces = false; + scripting_after_biases = false; - colvarmodule::b_analysis = false; + b_analysis = false; colvarmodule::debug_gradients_step_size = 1.0e-07; colvarmodule::rotation::monitor_crossings = false; colvarmodule::rotation::crossing_threshold = 1.0e-02; - colvarmodule::cv_traj_freq = 100; - colvarmodule::restart_out_freq = proxy->restart_frequency(); + cv_traj_freq = 100; + restart_out_freq = proxy->restart_frequency(); // by default overwrite the existing trajectory file - colvarmodule::cv_traj_append = false; + cv_traj_append = false; + + cv_traj_write_labels = true; } @@ -188,26 +191,27 @@ int colvarmodule::parse_config(std::string &conf) { extra_conf.clear(); - // parse global options + // Parse global options if (catch_input_errors(parse_global_params(conf))) { return get_error(); } - // parse the options for collective variables + // Parse the options for collective variables if (catch_input_errors(parse_colvars(conf))) { return get_error(); } - // parse the options for biases + // Parse the options for biases if (catch_input_errors(parse_biases(conf))) { return get_error(); } - // done parsing known keywords, check that all keywords found were valid ones + // Done parsing known keywords, check that all keywords found were valid ones if (catch_input_errors(parse->check_keywords(conf, "colvarmodule"))) { return get_error(); } + // Parse auto-generated configuration (e.g. for back-compatibility) if (extra_conf.size()) { catch_input_errors(parse_global_params(extra_conf)); catch_input_errors(parse_colvars(extra_conf)); @@ -221,13 +225,11 @@ int colvarmodule::parse_config(std::string &conf) cvm::log("Collective variables module (re)initialized.\n"); cvm::log(cvm::line_marker); - // update any necessary proxy data + // Update any necessary proxy data proxy->setup(); - if (cv_traj_os != NULL) { - // configuration might have changed, better redo the labels - write_traj_label(*cv_traj_os); - } + // configuration might have changed, better redo the labels + cv_traj_write_labels = true; return get_error(); } @@ -278,15 +280,18 @@ int colvarmodule::parse_global_params(std::string const &conf) parse->get_keyval(conf, "colvarsTrajAppend", cv_traj_append, cv_traj_append, colvarparse::parse_silent); - parse->get_keyval(conf, "scriptedColvarForces", use_scripted_forces, false); + parse->get_keyval(conf, "scriptedColvarForces", + use_scripted_forces, use_scripted_forces); - parse->get_keyval(conf, "scriptingAfterBiases", scripting_after_biases, true); + parse->get_keyval(conf, "scriptingAfterBiases", + scripting_after_biases, scripting_after_biases); if (use_scripted_forces && !proxy->force_script_defined) { - cvm::error("User script for scripted colvar forces not found.", INPUT_ERROR); + return cvm::error("User script for scripted colvar forces not found.", + INPUT_ERROR); } - return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK); + return cvm::get_error(); } @@ -417,10 +422,10 @@ int colvarmodule::parse_biases(std::string const &conf) "Please ensure that their forces do not counteract each other.\n"); } - if (biases.size() || use_scripted_forces) { + if (num_biases() || use_scripted_forces) { cvm::log(cvm::line_marker); cvm::log("Collective variables biases initialized, "+ - cvm::to_str(biases.size())+" in total.\n"); + cvm::to_str(num_biases())+" in total.\n"); } else { if (!use_scripted_forces) { cvm::log("No collective variables biases were defined.\n"); @@ -431,12 +436,37 @@ int colvarmodule::parse_biases(std::string const &conf) } -int colvarmodule::num_biases_feature(int feature_id) const +size_t colvarmodule::num_variables() const +{ + return colvars.size(); +} + + +size_t colvarmodule::num_variables_feature(int feature_id) const { - colvarmodule *cv = cvm::main(); size_t n = 0; - for (std::vector::iterator bi = cv->biases.begin(); - bi != cv->biases.end(); + for (std::vector::const_iterator cvi = colvars.begin(); + cvi != colvars.end(); + cvi++) { + if ((*cvi)->is_enabled(feature_id)) { + n++; + } + } + return n; +} + + +size_t colvarmodule::num_biases() const +{ + return biases.size(); +} + + +size_t colvarmodule::num_biases_feature(int feature_id) const +{ + size_t n = 0; + for (std::vector::const_iterator bi = biases.begin(); + bi != biases.end(); bi++) { if ((*bi)->is_enabled(feature_id)) { n++; @@ -446,12 +476,11 @@ int colvarmodule::num_biases_feature(int feature_id) const } -int colvarmodule::num_biases_type(std::string const &type) const +size_t colvarmodule::num_biases_type(std::string const &type) const { - colvarmodule *cv = cvm::main(); size_t n = 0; - for (std::vector::iterator bi = cv->biases.begin(); - bi != cv->biases.end(); + for (std::vector::const_iterator bi = biases.begin(); + bi != biases.end(); bi++) { if ((*bi)->bias_type == type) { n++; @@ -465,7 +494,7 @@ std::vector const colvarmodule::time_dependent_biases() const { size_t i; std::vector biases_names; - for (i = 0; i < biases.size(); i++) { + for (i = 0; i < num_biases(); i++) { if (biases[i]->is_enabled(colvardeps::f_cvb_apply_force) && biases[i]->is_enabled(colvardeps::f_cvb_active) && (biases[i]->is_enabled(colvardeps::f_cvb_history_dependent) || @@ -790,7 +819,7 @@ int colvarmodule::calc_biases() { // update the biases and communicate their forces to the collective // variables - if (cvm::debug() && biases.size()) + if (cvm::debug() && num_biases()) cvm::log("Updating collective variable biases.\n"); std::vector::iterator bi; @@ -852,7 +881,7 @@ int colvarmodule::update_colvar_forces() std::vector::iterator bi; // sum the forces from all biases for each collective variable - if (cvm::debug() && biases.size()) + if (cvm::debug() && num_biases()) cvm::log("Collecting forces from all biases.\n"); cvm::increase_depth(); for (bi = biases_active()->begin(); bi != biases_active()->end(); bi++) { @@ -946,13 +975,20 @@ int colvarmodule::write_restart_file(std::string const &out_name) int colvarmodule::write_traj_files() { if (cv_traj_os == NULL) { - open_traj_file(cv_traj_name); + if (open_traj_file(cv_traj_name) != COLVARS_OK) { + return cvm::get_error(); + } else { + cv_traj_write_labels = true; + } } // write labels in the traj file every 1000 lines and at first timestep - if ((cvm::step_absolute() % (cv_traj_freq * 1000)) == 0 || cvm::step_relative() == 0) { + if ((cvm::step_absolute() % (cv_traj_freq * 1000)) == 0 || + cvm::step_relative() == 0 || + cv_traj_write_labels) { write_traj_label(*cv_traj_os); } + cv_traj_write_labels = false; if ((cvm::step_absolute() % cv_traj_freq) == 0) { write_traj(*cv_traj_os); @@ -1020,14 +1056,14 @@ colvarmodule::~colvarmodule() if ((proxy->smp_thread_id() == COLVARS_NOT_IMPLEMENTED) || (proxy->smp_thread_id() == 0)) { + reset(); + // Delete contents of static arrays colvarbias::delete_features(); colvar::delete_features(); colvar::cvc::delete_features(); atom_group::delete_features(); - reset(); - delete parse; parse = NULL; proxy = NULL; @@ -1039,7 +1075,7 @@ int colvarmodule::reset() { parse->init(); - cvm::log("Resetting the Collective Variables Module.\n"); + cvm::log("Resetting the Collective Variables module.\n"); // Iterate backwards because we are deleting the elements as we go for (std::vector::reverse_iterator bi = biases.rbegin(); @@ -1048,6 +1084,7 @@ int colvarmodule::reset() delete *bi; // the bias destructor updates the biases array } biases.clear(); + biases_active_.clear(); // Iterate backwards because we are deleting the elements as we go for (std::vector::reverse_iterator cvi = colvars.rbegin(); @@ -1063,7 +1100,7 @@ int colvarmodule::reset() proxy->reset(); if (cv_traj_os != NULL) { - // Do not close file here, as we might not be done with it yet. + // Do not close traj file here, as we might not be done with it yet. proxy->flush_output_stream(cv_traj_os); } @@ -1073,8 +1110,6 @@ int colvarmodule::reset() int colvarmodule::setup_input() { - if (this->size() == 0) return cvm::get_error(); - std::string restart_in_name(""); // read the restart configuration, if available @@ -1107,14 +1142,12 @@ int colvarmodule::setup_input() } } - return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK); + return cvm::get_error(); } int colvarmodule::setup_output() { - if (this->size() == 0) return cvm::get_error(); - int error_code = COLVARS_OK; // output state file (restart) @@ -1123,7 +1156,8 @@ int colvarmodule::setup_output() std::string(""); if (restart_out_name.size()) { - cvm::log("The restart output state file will be \""+restart_out_name+"\".\n"); + cvm::log("The restart output state file will be \""+ + restart_out_name+"\".\n"); } output_prefix() = proxy->output_prefix(); @@ -1154,7 +1188,7 @@ int colvarmodule::setup_output() set_error_bits(FILE_ERROR); } - return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK); + return cvm::get_error(); } @@ -1166,12 +1200,10 @@ std::istream & colvarmodule::read_restart(std::istream &is) // read global restart information std::string restart_conf; if (is >> colvarparse::read_block("configuration", restart_conf)) { - if (it_restart_from_state_file) { - parse->get_keyval(restart_conf, "step", - it_restart, (size_t) 0, - colvarparse::parse_silent); + parse->get_keyval(restart_conf, "step", + it_restart, (size_t) 0, + colvarparse::parse_silent); it = it_restart; - } std::string restart_version; parse->get_keyval(restart_conf, "version", restart_version, std::string(""), @@ -1666,40 +1698,59 @@ int cvm::read_index_file(char const *filename) return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK); } + int cvm::load_atoms(char const *file_name, cvm::atom_group &atoms, std::string const &pdb_field, - double const pdb_field_value) + double pdb_field_value) { return proxy->load_atoms(file_name, atoms, pdb_field, pdb_field_value); } -int cvm::load_coords(char const *file_name, - std::vector &pos, - const std::vector &indices, - std::string const &pdb_field, - double const pdb_field_value) -{ - // Differentiate between PDB and XYZ files - // for XYZ files, use CVM internal parser - // otherwise call proxy function for PDB - std::string const ext(strlen(file_name) > 4 ? (file_name + (strlen(file_name) - 4)) : file_name); +int cvm::load_coords(char const *file_name, + std::vector *pos, + cvm::atom_group *atoms, + std::string const &pdb_field, + double pdb_field_value) +{ + int error_code = COLVARS_OK; + + std::string const ext(strlen(file_name) > 4 ? + (file_name + (strlen(file_name) - 4)) : + file_name); + + atoms->create_sorted_ids(); + + std::vector sorted_pos(atoms->size(), cvm::rvector(0.0)); + + // Differentiate between PDB and XYZ files if (colvarparse::to_lower_cppstr(ext) == std::string(".xyz")) { - if ( pdb_field.size() > 0 ) { - cvm::error("Error: PDB column may not be specified for XYZ coordinate file.\n", INPUT_ERROR); - return COLVARS_ERROR; + if (pdb_field.size() > 0) { + return cvm::error("Error: PDB column may not be specified " + "for XYZ coordinate files.\n", INPUT_ERROR); } - return cvm::load_coords_xyz(file_name, pos, indices); + // For XYZ files, use internal parser + error_code |= cvm::load_coords_xyz(file_name, &sorted_pos, atoms); } else { - return proxy->load_coords(file_name, pos, indices, pdb_field, pdb_field_value); + // Otherwise, call proxy function for PDB + error_code |= proxy->load_coords(file_name, + sorted_pos, atoms->sorted_ids(), + pdb_field, pdb_field_value); } + + std::vector const &map = atoms->sorted_ids_map(); + for (size_t i = 0; i < atoms->size(); i++) { + (*pos)[map[i]] = sorted_pos[i]; + } + + return error_code; } int cvm::load_coords_xyz(char const *filename, - std::vector &pos, - const std::vector &indices) + std::vector *pos, + cvm::atom_group *atoms) { std::ifstream xyz_is(filename); unsigned int natoms; @@ -1714,12 +1765,12 @@ int cvm::load_coords_xyz(char const *filename, cvm::getline(xyz_is, line); cvm::getline(xyz_is, line); xyz_is.width(255); - std::vector::iterator pos_i = pos.begin(); + std::vector::iterator pos_i = pos->begin(); - if (pos.size() != natoms) { // Use specified indices + if (pos->size() != natoms) { // Use specified indices int next = 0; // indices are zero-based - std::vector::const_iterator index = indices.begin(); - for ( ; pos_i != pos.end() ; pos_i++, index++) { + std::vector::const_iterator index = atoms->sorted_ids().begin(); + for ( ; pos_i != pos->end() ; pos_i++, index++) { while ( next < *index ) { cvm::getline(xyz_is, line); @@ -1729,7 +1780,7 @@ int cvm::load_coords_xyz(char const *filename, xyz_is >> (*pos_i)[0] >> (*pos_i)[1] >> (*pos_i)[2]; } } else { // Use all positions - for ( ; pos_i != pos.end() ; pos_i++) { + for ( ; pos_i != pos->end() ; pos_i++) { xyz_is >> symbol; xyz_is >> (*pos_i)[0] >> (*pos_i)[1] >> (*pos_i)[2]; } @@ -1738,6 +1789,85 @@ int cvm::load_coords_xyz(char const *filename, } + +// Wrappers to proxy functions: these may go in the future + +cvm::real cvm::unit_angstrom() +{ + return proxy->unit_angstrom(); +} + + +cvm::real cvm::boltzmann() +{ + return proxy->boltzmann(); +} + + +cvm::real cvm::temperature() +{ + return proxy->temperature(); +} + + +cvm::real cvm::dt() +{ + return proxy->dt(); +} + + +void cvm::request_total_force() +{ + proxy->request_total_force(true); +} + + +cvm::rvector cvm::position_distance(cvm::atom_pos const &pos1, + cvm::atom_pos const &pos2) +{ + return proxy->position_distance(pos1, pos2); +} + + +cvm::real cvm::rand_gaussian(void) +{ + return proxy->rand_gaussian(); +} + + + +bool cvm::replica_enabled() +{ + return proxy->replica_enabled(); +} + +int cvm::replica_index() +{ + return proxy->replica_index(); +} + +int cvm::replica_num() +{ + return proxy->replica_num(); +} + +void cvm::replica_comm_barrier() +{ + return proxy->replica_comm_barrier(); +} + +int cvm::replica_comm_recv(char* msg_data, int buf_len, int src_rep) +{ + return proxy->replica_comm_recv(msg_data,buf_len,src_rep); +} + +int cvm::replica_comm_send(char* msg_data, int msg_len, int dest_rep) +{ + return proxy->replica_comm_send(msg_data,msg_len,dest_rep); +} + + + // shared pointer to the proxy object colvarproxy *colvarmodule::proxy = NULL; diff --git a/lib/colvars/colvarmodule.h b/lib/colvars/colvarmodule.h index 3f13ae88cf..f3d99a2b23 100644 --- a/lib/colvars/colvarmodule.h +++ b/lib/colvars/colvarmodule.h @@ -39,16 +39,14 @@ You can browse the class hierarchy or the list of source files. #define FILE_ERROR (1<<4) #define MEMORY_ERROR (1<<5) #define FATAL_ERROR (1<<6) // Should be set, or not, together with other bits -#define DELETE_COLVARS (1<<7) // Instruct the caller to delete cvm +//#define DELETE_COLVARS (1<<7) // Instruct the caller to delete cvm #define COLVARS_NO_SUCH_FRAME (1<<8) // Cannot load the requested frame #include #include -#include -#include -#include #include -#include +#include +#include #include #include @@ -75,14 +73,38 @@ private: /// Impossible to initialize the main object without arguments colvarmodule(); + /// Integer representing the version string (allows comparisons) + int version_int; + public: + /// Get the version number (higher = more recent) + int version_number() const + { + return version_int; + } + friend class colvarproxy; // TODO colvarscript should be unaware of colvarmodule's internals friend class colvarscript; /// Defining an abstract real number allows to switch precision typedef double real; + + /// Override std::pow with a product for n integer + static inline real integer_power(real const &x, int const n) + { + // Original code: math_special.h in LAMMPS + double yy, ww; + if (x == 0.0) return 0.0; + int nn = (n > 0) ? n : -n; + ww = x; + for (yy = 1.0; nn != 0; nn >>= 1, ww *=ww) { + if (nn & 1) yy *= ww; + } + return (n > 0) ? yy : 1.0/yy; + } + /// Residue identifier typedef int residue_id; @@ -145,10 +167,6 @@ public: return it; } - /// If true, get it_restart from the state file; if set to false, - /// the MD program is providing it - bool it_restart_from_state_file; - /// \brief Finite difference step size (if there is no dynamics, or /// if gradients need to be tested independently from the size of /// dt) @@ -292,13 +310,23 @@ private: public: + /// Return how many variables are defined + size_t num_variables() const; + + /// Return how many variables have this feature enabled + size_t num_variables_feature(int feature_id) const; + + /// Return how many biases are defined + size_t num_biases() const; + /// Return how many biases have this feature enabled - int num_biases_feature(int feature_id) const; + size_t num_biases_feature(int feature_id) const; - /// Return how many biases are defined with this type - int num_biases_type(std::string const &type) const; + /// Return how many biases of this type are defined + size_t num_biases_type(std::string const &type) const; - /// Return the names of time-dependent biases with forces enabled + /// Return the names of time-dependent biases with forces enabled (ABF, + /// metadynamics, etc) std::vector const time_dependent_biases() const; private: @@ -456,9 +484,6 @@ public: /// Print a message to the main log and set global error code static int error(std::string const &message, int code = COLVARS_ERROR); - /// Print a message to the main log and exit normally - static void exit(std::string const &message); - // Replica exchange commands. static bool replica_enabled(); static int replica_index(); @@ -472,15 +497,6 @@ public: static rvector position_distance(atom_pos const &pos1, atom_pos const &pos2); - /// \brief Get the square distance between two positions (with - /// periodic boundary conditions handled transparently) - /// - /// Note: in the case of periodic boundary conditions, this provides - /// an analytical square distance (while taking the square of - /// position_distance() would produce leads to a cusp) - static real position_dist2(atom_pos const &pos1, - atom_pos const &pos2); - /// \brief Names of groups from a Gromacs .ndx file to be read at startup std::list index_group_names; @@ -490,29 +506,36 @@ public: /// \brief Read a Gromacs .ndx file int read_index_file(char const *filename); - - /// \brief Create atoms from a file \param filename name of the file - /// (usually a PDB) \param atoms array of the atoms to be allocated - /// \param pdb_field (optiona) if "filename" is a PDB file, use this - /// field to determine which are the atoms to be set + /// \brief Select atom IDs from a file (usually PDB) \param filename name of + /// the file \param atoms array into which atoms read from "filename" will be + /// appended \param pdb_field (optional) if the file is a PDB and this + /// string is non-empty, select atoms for which this field is non-zero + /// \param pdb_field_value (optional) if non-zero, select only atoms whose + /// pdb_field equals this static int load_atoms(char const *filename, atom_group &atoms, std::string const &pdb_field, - double const pdb_field_value = 0.0); + double pdb_field_value = 0.0); - /// \brief Load the coordinates for a group of atoms from a file - /// (PDB or XYZ) + /// \brief Load coordinates for a group of atoms from a file (PDB or XYZ); + /// if "pos" is already allocated, the number of its elements must match the + /// number of entries in "filename" \param filename name of the file \param + /// pos array of coordinates \param atoms group containing the atoms (used + /// to obtain internal IDs) \param pdb_field (optional) if the file is a PDB + /// and this string is non-empty, select atoms for which this field is + /// non-zero \param pdb_field_value (optional) if non-zero, select only + /// atoms whose pdb_field equals this static int load_coords(char const *filename, - std::vector &pos, - const std::vector &indices, + std::vector *pos, + atom_group *atoms, std::string const &pdb_field, - double const pdb_field_value = 0.0); + double pdb_field_value = 0.0); /// \brief Load the coordinates for a group of atoms from an /// XYZ file static int load_coords_xyz(char const *filename, - std::vector &pos, - const std::vector &indices); + std::vector *pos, + atom_group *atoms); /// Frequency for collective variables trajectory output static size_t cv_traj_freq; @@ -545,6 +568,9 @@ protected: /// Appending to the existing trajectory file? bool cv_traj_append; + /// Write labels at the next iteration + bool cv_traj_write_labels; + private: /// Counter for the current depth in the object hierarchy (useg e.g. in output) @@ -593,16 +619,14 @@ public: typedef colvarmodule cvm; -#include "colvartypes.h" - std::ostream & operator << (std::ostream &os, cvm::rvector const &v); std::istream & operator >> (std::istream &is, cvm::rvector &v); template std::string cvm::to_str(T const &x, - size_t const &width, - size_t const &prec) { + size_t const &width, + size_t const &prec) { std::ostringstream os; if (width) os.width(width); if (prec) { @@ -613,9 +637,10 @@ template std::string cvm::to_str(T const &x, return os.str(); } + template std::string cvm::to_str(std::vector const &x, - size_t const &width, - size_t const &prec) { + size_t const &width, + size_t const &prec) { if (!x.size()) return std::string(""); std::ostringstream os; if (prec) { @@ -636,70 +661,4 @@ template std::string cvm::to_str(std::vector const &x, } -#include "colvarproxy.h" - - -inline cvm::real cvm::unit_angstrom() -{ - return proxy->unit_angstrom(); -} - -inline cvm::real cvm::boltzmann() -{ - return proxy->boltzmann(); -} - -inline cvm::real cvm::temperature() -{ - return proxy->temperature(); -} - -inline cvm::real cvm::dt() -{ - return proxy->dt(); -} - -// Replica exchange commands -inline bool cvm::replica_enabled() { - return proxy->replica_enabled(); -} -inline int cvm::replica_index() { - return proxy->replica_index(); -} -inline int cvm::replica_num() { - return proxy->replica_num(); -} -inline void cvm::replica_comm_barrier() { - return proxy->replica_comm_barrier(); -} -inline int cvm::replica_comm_recv(char* msg_data, int buf_len, int src_rep) { - return proxy->replica_comm_recv(msg_data,buf_len,src_rep); -} -inline int cvm::replica_comm_send(char* msg_data, int msg_len, int dest_rep) { - return proxy->replica_comm_send(msg_data,msg_len,dest_rep); -} - - -inline void cvm::request_total_force() -{ - proxy->request_total_force(true); -} - -inline cvm::rvector cvm::position_distance(atom_pos const &pos1, - atom_pos const &pos2) -{ - return proxy->position_distance(pos1, pos2); -} - -inline cvm::real cvm::position_dist2(cvm::atom_pos const &pos1, - cvm::atom_pos const &pos2) -{ - return proxy->position_dist2(pos1, pos2); -} - -inline cvm::real cvm::rand_gaussian(void) -{ - return proxy->rand_gaussian(); -} - #endif diff --git a/lib/colvars/colvarparse.cpp b/lib/colvars/colvarparse.cpp index 9f333b7b76..43c8c69c04 100644 --- a/lib/colvars/colvarparse.cpp +++ b/lib/colvars/colvarparse.cpp @@ -553,7 +553,8 @@ bool colvarparse::key_lookup(std::string const &conf, size_t *save_pos) { if (cvm::debug()) { - cvm::log("Looking for the keyword \""+std::string(key_in)+"\" and its value.\n"); + cvm::log("Looking for the keyword \""+std::string(key_in)+ + "\" and its value.\n"); } // add this keyword to the register (in its camelCase version) diff --git a/lib/colvars/colvarproxy.cpp b/lib/colvars/colvarproxy.cpp index 8160144c6b..c2992c309c 100644 --- a/lib/colvars/colvarproxy.cpp +++ b/lib/colvars/colvarproxy.cpp @@ -14,6 +14,11 @@ #include #endif +#if defined(NAMD_TCL) || defined(VMDTCL) +#define COLVARS_TCL +#include +#endif + #include "colvarmodule.h" #include "colvarproxy.h" #include "colvarscript.h" @@ -21,7 +26,10 @@ -colvarproxy_system::colvarproxy_system() {} +colvarproxy_system::colvarproxy_system() +{ + reset_pbc_lattice(); +} colvarproxy_system::~colvarproxy_system() {} @@ -50,10 +58,73 @@ bool colvarproxy_system::total_forces_same_step() const } -cvm::real colvarproxy_system::position_dist2(cvm::atom_pos const &pos1, - cvm::atom_pos const &pos2) +inline int round_to_integer(cvm::real x) { - return (position_distance(pos1, pos2)).norm2(); + return std::floor(x+0.5); +} + + +void colvarproxy_system::update_pbc_lattice() +{ + // Periodicity is assumed in all directions + + if (boundaries_type == boundaries_unsupported || + boundaries_type == boundaries_non_periodic) { + cvm::error("Error: setting PBC lattice with unsupported boundaries.\n", + BUG_ERROR); + return; + } + + { + cvm::rvector const v = cvm::rvector::outer(unit_cell_y, unit_cell_z); + reciprocal_cell_x = v/(v*unit_cell_x); + } + { + cvm::rvector const v = cvm::rvector::outer(unit_cell_z, unit_cell_x); + reciprocal_cell_y = v/(v*unit_cell_y); + } + { + cvm::rvector const v = cvm::rvector::outer(unit_cell_x, unit_cell_y); + reciprocal_cell_z = v/(v*unit_cell_z); + } +} + + +void colvarproxy_system::reset_pbc_lattice() +{ + unit_cell_x.reset(); + unit_cell_y.reset(); + unit_cell_z.reset(); + reciprocal_cell_x.reset(); + reciprocal_cell_y.reset(); + reciprocal_cell_z.reset(); +} + + +cvm::rvector colvarproxy_system::position_distance(cvm::atom_pos const &pos1, + cvm::atom_pos const &pos2) + const +{ + if (boundaries_type == boundaries_unsupported) { + cvm::error("Error: unsupported boundary conditions.\n", INPUT_ERROR); + } + + cvm::rvector diff = (pos2 - pos1); + + if (boundaries_type == boundaries_non_periodic) return diff; + + cvm::real const x_shift = round_to_integer(reciprocal_cell_x*diff); + cvm::real const y_shift = round_to_integer(reciprocal_cell_y*diff); + cvm::real const z_shift = round_to_integer(reciprocal_cell_z*diff); + + diff.x -= x_shift*unit_cell_x.x + y_shift*unit_cell_y.x + + z_shift*unit_cell_z.x; + diff.y -= x_shift*unit_cell_x.y + y_shift*unit_cell_y.y + + z_shift*unit_cell_z.y; + diff.z -= x_shift*unit_cell_x.z + y_shift*unit_cell_y.z + + z_shift*unit_cell_z.z; + + return diff; } @@ -127,7 +198,7 @@ void colvarproxy_atoms::clear_atom(int index) int colvarproxy_atoms::load_atoms(char const *filename, cvm::atom_group &atoms, std::string const &pdb_field, - double const) + double) { return cvm::error("Error: loading atom identifiers from a file " "is currently not implemented.\n", @@ -137,9 +208,9 @@ int colvarproxy_atoms::load_atoms(char const *filename, int colvarproxy_atoms::load_coords(char const *filename, std::vector &pos, - const std::vector &indices, + std::vector const &sorted_ids, std::string const &pdb_field, - double const) + double) { return cvm::error("Error: loading atomic coordinates from a file " "is currently not implemented.\n", @@ -420,8 +491,10 @@ colvarproxy_script::colvarproxy_script() colvarproxy_script::~colvarproxy_script() {} -char *colvarproxy_script::script_obj_to_str(unsigned char *obj) +char const *colvarproxy_script::script_obj_to_str(unsigned char *obj) { + cvm::error("Error: trying to print a script object without a scripting " + "language interface.\n", BUG_ERROR); return reinterpret_cast(obj); } @@ -451,6 +524,140 @@ int colvarproxy_script::run_colvar_gradient_callback( +colvarproxy_tcl::colvarproxy_tcl() +{ + _tcl_interp = NULL; +} + + +colvarproxy_tcl::~colvarproxy_tcl() +{ +} + + +void colvarproxy_tcl::init_tcl_pointers() +{ + cvm::error("Error: Tcl support is currently unavailable " + "outside NAMD or VMD.\n", COLVARS_NOT_IMPLEMENTED); +} + + +char const *colvarproxy_tcl::tcl_obj_to_str(unsigned char *obj) +{ +#if defined(COLVARS_TCL) + return Tcl_GetString(reinterpret_cast(obj)); +#else + return NULL; +#endif +} + + +int colvarproxy_tcl::tcl_run_force_callback() +{ +#if defined(COLVARS_TCL) + Tcl_Interp *const tcl_interp = reinterpret_cast(_tcl_interp); + std::string cmd = std::string("calc_colvar_forces ") + + cvm::to_str(cvm::step_absolute()); + int err = Tcl_Eval(tcl_interp, cmd.c_str()); + if (err != TCL_OK) { + cvm::log(std::string("Error while executing calc_colvar_forces:\n")); + cvm::error(Tcl_GetStringResult(tcl_interp)); + return COLVARS_ERROR; + } + return cvm::get_error(); +#else + return COLVARS_NOT_IMPLEMENTED; +#endif +} + + +int colvarproxy_tcl::tcl_run_colvar_callback( + std::string const &name, + std::vector const &cvc_values, + colvarvalue &value) +{ +#if defined(COLVARS_TCL) + + Tcl_Interp *const tcl_interp = reinterpret_cast(_tcl_interp); + size_t i; + std::string cmd = std::string("calc_") + name; + for (i = 0; i < cvc_values.size(); i++) { + cmd += std::string(" {") + (*(cvc_values[i])).to_simple_string() + + std::string("}"); + } + int err = Tcl_Eval(tcl_interp, cmd.c_str()); + const char *result = Tcl_GetStringResult(tcl_interp); + if (err != TCL_OK) { + return cvm::error(std::string("Error while executing ") + + cmd + std::string(":\n") + + std::string(Tcl_GetStringResult(tcl_interp)), COLVARS_ERROR); + } + std::istringstream is(result); + if (value.from_simple_string(is.str()) != COLVARS_OK) { + cvm::log("Error parsing colvar value from script:"); + cvm::error(result); + return COLVARS_ERROR; + } + return cvm::get_error(); + +#else + + return COLVARS_NOT_IMPLEMENTED; + +#endif +} + + +int colvarproxy_tcl::tcl_run_colvar_gradient_callback( + std::string const &name, + std::vector const &cvc_values, + std::vector > &gradient) +{ +#if defined(COLVARS_TCL) + + Tcl_Interp *const tcl_interp = reinterpret_cast(_tcl_interp); + size_t i; + std::string cmd = std::string("calc_") + name + "_gradient"; + for (i = 0; i < cvc_values.size(); i++) { + cmd += std::string(" {") + (*(cvc_values[i])).to_simple_string() + + std::string("}"); + } + int err = Tcl_Eval(tcl_interp, cmd.c_str()); + if (err != TCL_OK) { + return cvm::error(std::string("Error while executing ") + + cmd + std::string(":\n") + + std::string(Tcl_GetStringResult(tcl_interp)), COLVARS_ERROR); + } + Tcl_Obj **list; + int n; + Tcl_ListObjGetElements(tcl_interp, Tcl_GetObjResult(tcl_interp), + &n, &list); + if (n != int(gradient.size())) { + cvm::error("Error parsing list of gradient values from script: found " + + cvm::to_str(n) + " values instead of " + + cvm::to_str(gradient.size())); + return COLVARS_ERROR; + } + for (i = 0; i < gradient.size(); i++) { + std::istringstream is(Tcl_GetString(list[i])); + if (gradient[i].from_simple_string(is.str()) != COLVARS_OK) { + cvm::log("Gradient matrix size: " + cvm::to_str(gradient[i].size())); + cvm::log("Gradient string: " + cvm::to_str(Tcl_GetString(list[i]))); + cvm::error("Error parsing gradient value from script", COLVARS_ERROR); + return COLVARS_ERROR; + } + } + + return cvm::get_error(); + +#else + + return COLVARS_NOT_IMPLEMENTED; + +#endif +} + + colvarproxy_io::colvarproxy_io() {} @@ -520,6 +727,7 @@ int colvarproxy_io::close_output_stream(std::string const &output_name) for ( ; osi != output_files.end(); osi++, osni++) { if (*osni == output_name) { ((std::ofstream *) (*osi))->close(); + delete *osi; output_files.erase(osi); output_stream_names.erase(osni); return COLVARS_OK; @@ -541,6 +749,7 @@ colvarproxy::colvarproxy() { colvars = NULL; b_simulation_running = true; + b_delete_requested = false; } @@ -556,6 +765,14 @@ int colvarproxy::reset() } +int colvarproxy::request_deletion() +{ + return cvm::error("Error: \"delete\" command is only available in VMD; " + "please use \"reset\" instead.\n", + COLVARS_NOT_IMPLEMENTED); +} + + int colvarproxy::setup() { return COLVARS_OK; @@ -580,12 +797,12 @@ size_t colvarproxy::restart_frequency() } - - - - - - - - +int colvarproxy::get_version_from_string(char const *version_string) +{ + std::string const v(version_string); + std::istringstream is(v.substr(0, 4) + v.substr(5, 2) + v.substr(8, 2)); + int newint; + is >> newint; + return newint; +} diff --git a/lib/colvars/colvarproxy.h b/lib/colvars/colvarproxy.h index e51ddfbe3b..845f93c9bc 100644 --- a/lib/colvars/colvarproxy.h +++ b/lib/colvars/colvarproxy.h @@ -14,6 +14,7 @@ #include #include "colvarmodule.h" +#include "colvartypes.h" #include "colvarvalue.h" @@ -29,7 +30,7 @@ /// To interface to a new MD engine, the simplest solution is to derive a new /// class from \link colvarproxy \endlink. Currently implemented are: \link /// colvarproxy_lammps, \endlink, \link colvarproxy_namd, \endlink, \link -/// colvarproxy_vmd, \endlink. +/// colvarproxy_vmd \endlink. // forward declarations @@ -68,14 +69,16 @@ public: /// \brief Get the PBC-aware distance vector between two positions virtual cvm::rvector position_distance(cvm::atom_pos const &pos1, - cvm::atom_pos const &pos2) = 0; + cvm::atom_pos const &pos2) const; - /// \brief Get the PBC-aware square distance between two positions; - /// may need to be reimplemented independently from position_distance() for optimization purposes - virtual cvm::real position_dist2(cvm::atom_pos const &pos1, - cvm::atom_pos const &pos2); + /// Recompute PBC reciprocal lattice (assumes XYZ periodicity) + void update_pbc_lattice(); - /// Tell the proxy whether total forces are needed (may not always be available) + /// Set the lattice vectors to zero + void reset_pbc_lattice(); + + /// \brief Tell the proxy whether total forces are needed (they may not + /// always be available) virtual void request_total_force(bool yesno); /// Are total forces being used? @@ -83,6 +86,29 @@ public: /// Are total forces from the current step available? virtual bool total_forces_same_step() const; + +protected: + + /// \brief Type of boundary conditions + /// + /// Orthogonal and triclinic cells are made available to objects. + /// For any other conditions (mixed periodicity, triclinic cells in LAMMPS) + /// minimum-image distances are computed by the host engine regardless. + enum Boundaries_type { + boundaries_non_periodic, + boundaries_pbc_ortho, + boundaries_pbc_triclinic, + boundaries_unsupported + }; + + /// Type of boundary conditions + Boundaries_type boundaries_type; + + /// Bravais lattice vectors + cvm::rvector unit_cell_x, unit_cell_y, unit_cell_z; + + /// Reciprocal lattice vectors + cvm::rvector reciprocal_cell_x, reciprocal_cell_y, reciprocal_cell_z; }; @@ -121,24 +147,30 @@ public: /// (costly) set the corresponding atoms_ncopies to zero virtual void clear_atom(int index); - /// \brief Read atom identifiers from a file \param filename name of - /// the file (usually a PDB) \param atoms array to which atoms read - /// from "filename" will be appended \param pdb_field (optiona) if - /// "filename" is a PDB file, use this field to determine which are - /// the atoms to be set + /// \brief Select atom IDs from a file (usually PDB) \param filename name of + /// the file \param atoms array to which atoms read from "filename" will be + /// appended \param pdb_field (optional) if the file is a PDB and this + /// string is non-empty, select atoms for which this field is non-zero + /// \param pdb_field_value (optional) if non-zero, select only atoms whose + /// pdb_field equals this virtual int load_atoms(char const *filename, cvm::atom_group &atoms, std::string const &pdb_field, - double const pdb_field_value = 0.0); + double pdb_field_value = 0.0); - /// \brief Load the coordinates for a group of atoms from a file - /// (usually a PDB); if "pos" is already allocated, the number of its - /// elements must match the number of atoms in "filename" + /// \brief Load a set of coordinates from a file (usually PDB); if "pos" is + /// already allocated, the number of its elements must match the number of + /// entries in "filename" \param filename name of the file \param pos array + /// of coordinates \param sorted_ids array of sorted internal IDs, used to + /// loop through the file only once \param pdb_field (optional) if the file + /// is a PDB and this string is non-empty, select atoms for which this field + /// is non-zero \param pdb_field_value (optional) if non-zero, select only + /// atoms whose pdb_field equals this virtual int load_coords(char const *filename, std::vector &pos, - const std::vector &indices, + std::vector const &sorted_ids, std::string const &pdb_field, - double const pdb_field_value = 0.0); + double pdb_field_value = 0.0); /// Clear atomic data int reset(); @@ -415,7 +447,7 @@ public: }; -/// Method for scripting language interface (Tcl or Python) +/// Methods for scripting language interface (Tcl or Python) class colvarproxy_script { public: @@ -427,7 +459,7 @@ public: virtual ~colvarproxy_script(); /// Convert a script object (Tcl or Python call argument) to a C string - virtual char *script_obj_to_str(unsigned char *obj); + virtual char const *script_obj_to_str(unsigned char *obj); /// Pointer to the scripting interface object /// (does not need to be allocated in a new interface) @@ -454,6 +486,46 @@ public: }; +/// Methods for using Tcl within Colvars +class colvarproxy_tcl { + +public: + + /// Constructor + colvarproxy_tcl(); + + /// Destructor + virtual ~colvarproxy_tcl(); + + /// Is Tcl available? (trigger initialization if needed) + int tcl_available(); + + /// Tcl implementation of script_obj_to_str() + char const *tcl_obj_to_str(unsigned char *obj); + + /// Run a user-defined colvar forces script + int tcl_run_force_callback(); + + int tcl_run_colvar_callback( + std::string const &name, + std::vector const &cvcs, + colvarvalue &value); + + int tcl_run_colvar_gradient_callback( + std::string const &name, + std::vector const &cvcs, + std::vector > &gradient); + +protected: + + /// Pointer to Tcl interpreter object + void *_tcl_interp; + + /// Set Tcl pointers + virtual void init_tcl_pointers(); +}; + + /// Methods for data input/output class colvarproxy_io { @@ -540,6 +612,7 @@ class colvarproxy public colvarproxy_smp, public colvarproxy_replicas, public colvarproxy_script, + public colvarproxy_tcl, public colvarproxy_io { @@ -554,6 +627,15 @@ public: /// Destructor virtual ~colvarproxy(); + /// Request deallocation of the module (currently only implemented by VMD) + virtual int request_deletion(); + + /// Whether deallocation was requested + inline bool delete_requested() + { + return b_delete_requested; + } + /// \brief Reset proxy state, e.g. requested atoms virtual int reset(); @@ -586,11 +668,26 @@ public: return b_simulation_running; } + /// Convert a version string "YYYY-MM-DD" into an integer + int get_version_from_string(char const *version_string); + + /// Get the version number (higher = more recent) + int version_number() const + { + return version_int; + } + protected: /// Whether a simulation is running (warn against irrecovarable errors) bool b_simulation_running; + /// Whether the entire module should be deallocated by the host engine + bool b_delete_requested; + + /// Integer representing the version string (allows comparisons) + int version_int; + }; diff --git a/lib/colvars/colvars_version.h b/lib/colvars/colvars_version.h index 9dfeb17898..68f5cd13ab 100644 --- a/lib/colvars/colvars_version.h +++ b/lib/colvars/colvars_version.h @@ -1,5 +1,5 @@ #ifndef COLVARS_VERSION -#define COLVARS_VERSION "2017-10-11" +#define COLVARS_VERSION "2018-04-29" // This file is part of the Collective Variables module (Colvars). // The original version of Colvars and its updates are located at: // https://github.com/colvars/colvars diff --git a/lib/colvars/colvarscript.cpp b/lib/colvars/colvarscript.cpp index 9570acd832..0977496b9e 100644 --- a/lib/colvars/colvarscript.cpp +++ b/lib/colvars/colvarscript.cpp @@ -74,7 +74,9 @@ int colvarscript::run(int objc, unsigned char *const objv[]) } if (objc < 2) { - return exec_command(cv_help, NULL, objc, objv); + set_str_result("No commands given: use \"cv help\" " + "for a list of commands."); + return COLVARSCRIPT_ERROR; } std::string const cmd(obj_to_str(objv[1])); @@ -123,8 +125,7 @@ int colvarscript::run(int objc, unsigned char *const objv[]) if (cmd == "delete") { // Note: the delete bit may be ignored by some backends // it is mostly useful in VMD - colvars->set_error_bits(DELETE_COLVARS); - return COLVARS_OK; + return proxy->request_deletion(); } if (cmd == "update") { @@ -272,6 +273,11 @@ int colvarscript::proc_colvar(colvar *cv, int objc, unsigned char *const objv[]) return COLVARS_OK; } + if (subcmd == "run_ave") { + result = (cv->run_ave()).to_simple_string(); + return COLVARS_OK; + } + if (subcmd == "width") { result = cvm::to_str(cv->width, 0, cvm::cv_prec); return COLVARS_OK; diff --git a/lib/colvars/colvartypes.cpp b/lib/colvars/colvartypes.cpp index 428fe1a4b1..b604606d46 100644 --- a/lib/colvars/colvartypes.cpp +++ b/lib/colvars/colvartypes.cpp @@ -312,7 +312,7 @@ void colvarmodule::rotation::diagonalize_matrix(cvm::matrix2d &S, cvm::real norm2 = 0.0; size_t i; for (i = 0; i < 4; i++) { - norm2 += std::pow(S_eigvec[ie][i], int(2)); + norm2 += S_eigvec[ie][i] * S_eigvec[ie][i]; } cvm::real const norm = std::sqrt(norm2); for (i = 0; i < 4; i++) { diff --git a/lib/colvars/colvartypes.h b/lib/colvars/colvartypes.h index 97257d18ad..4ef9557dcb 100644 --- a/lib/colvars/colvartypes.h +++ b/lib/colvars/colvartypes.h @@ -130,7 +130,7 @@ public: } } - inline void operator *= (cvm::real const &a) + inline void operator *= (cvm::real a) { size_t i; for (i = 0; i < this->size(); i++) { @@ -138,7 +138,7 @@ public: } } - inline void operator /= (cvm::real const &a) + inline void operator /= (cvm::real a) { size_t i; for (i = 0; i < this->size(); i++) { @@ -146,7 +146,8 @@ public: } } - inline friend vector1d operator + (vector1d const &v1, vector1d const &v2) + inline friend vector1d operator + (vector1d const &v1, + vector1d const &v2) { check_sizes(v1.size(), v2.size()); vector1d result(v1.size()); @@ -157,7 +158,8 @@ public: return result; } - inline friend vector1d operator - (vector1d const &v1, vector1d const &v2) + inline friend vector1d operator - (vector1d const &v1, + vector1d const &v2) { check_sizes(v1.size(), v2.size()); vector1d result(v1.size()); @@ -168,7 +170,7 @@ public: return result; } - inline friend vector1d operator * (vector1d const &v, cvm::real const &a) + inline friend vector1d operator * (vector1d const &v, cvm::real a) { vector1d result(v.size()); size_t i; @@ -178,12 +180,12 @@ public: return result; } - inline friend vector1d operator * (cvm::real const &a, vector1d const &v) + inline friend vector1d operator * (cvm::real a, vector1d const &v) { return v * a; } - inline friend vector1d operator / (vector1d const &v, cvm::real const &a) + inline friend vector1d operator / (vector1d const &v, cvm::real a) { vector1d result(v.size()); size_t i; @@ -246,7 +248,8 @@ public: } /// Assign a vector to a slice of this vector - inline void sliceassign(size_t const i1, size_t const i2, vector1d const &v) + inline void sliceassign(size_t const i1, size_t const i2, + vector1d const &v) { if ((i2 < i1) || (i2 >= this->size())) { cvm::error("Error: trying to slice a vector using incorrect boundaries.\n"); @@ -259,12 +262,13 @@ public: /// Formatted output - inline size_t output_width(size_t const &real_width) const + inline size_t output_width(size_t real_width) const { return real_width*(this->size()) + 3*(this->size()-1) + 4; } - inline friend std::istream & operator >> (std::istream &is, cvm::vector1d &v) + inline friend std::istream & operator >> (std::istream &is, + cvm::vector1d &v) { if (v.size() == 0) return is; size_t const start_pos = is.tellg(); @@ -288,7 +292,8 @@ public: return is; } - inline friend std::ostream & operator << (std::ostream &os, cvm::vector1d const &v) + inline friend std::ostream & operator << (std::ostream &os, + cvm::vector1d const &v) { std::streamsize const w = os.width(); std::streamsize const p = os.precision(); @@ -377,6 +382,15 @@ protected: { return vector1d(length, data); } + inline int set(cvm::vector1d const &v) const + { + if (v.size() != length) { + return cvm::error("Error: setting a matrix row from a vector of " + "incompatible size.\n", BUG_ERROR); + } + for (size_t i = 0; i < length; i++) data[i] = v[i]; + return COLVARS_OK; + } }; std::vector data; @@ -515,9 +529,12 @@ public: { if ((m1.outer_length != m2.outer_length) || (m1.inner_length != m2.inner_length)) { - cvm::error("Error: trying to perform an operation between matrices of different sizes, "+ - cvm::to_str(m1.outer_length)+"x"+cvm::to_str(m1.inner_length)+" and "+ - cvm::to_str(m2.outer_length)+"x"+cvm::to_str(m2.inner_length)+".\n"); + cvm::error("Error: trying to perform an operation between " + "matrices of different sizes, "+ + cvm::to_str(m1.outer_length)+"x"+ + cvm::to_str(m1.inner_length)+" and "+ + cvm::to_str(m2.outer_length)+"x"+ + cvm::to_str(m2.inner_length)+".\n"); } } @@ -539,7 +556,7 @@ public: } } - inline void operator *= (cvm::real const &a) + inline void operator *= (cvm::real a) { size_t i; for (i = 0; i < data.size(); i++) { @@ -547,7 +564,7 @@ public: } } - inline void operator /= (cvm::real const &a) + inline void operator /= (cvm::real a) { size_t i; for (i = 0; i < data.size(); i++) { @@ -555,7 +572,8 @@ public: } } - inline friend matrix2d operator + (matrix2d const &m1, matrix2d const &m2) + inline friend matrix2d operator + (matrix2d const &m1, + matrix2d const &m2) { check_sizes(m1, m2); matrix2d result(m1.outer_length, m1.inner_length); @@ -566,7 +584,8 @@ public: return result; } - inline friend matrix2d operator - (matrix2d const &m1, matrix2d const &m2) + inline friend matrix2d operator - (matrix2d const &m1, + matrix2d const &m2) { check_sizes(m1, m2); matrix2d result(m1.outer_length, m1.inner_length); @@ -577,7 +596,7 @@ public: return result; } - inline friend matrix2d operator * (matrix2d const &m, cvm::real const &a) + inline friend matrix2d operator * (matrix2d const &m, cvm::real a) { matrix2d result(m.outer_length, m.inner_length); size_t i; @@ -587,12 +606,12 @@ public: return result; } - inline friend matrix2d operator * (cvm::real const &a, matrix2d const &m) + inline friend matrix2d operator * (cvm::real a, matrix2d const &m) { return m * a; } - inline friend matrix2d operator / (matrix2d const &m, cvm::real const &a) + inline friend matrix2d operator / (matrix2d const &m, cvm::real a) { matrix2d result(m.outer_length, m.inner_length); size_t i; @@ -602,34 +621,17 @@ public: return result; } - /// Matrix multiplication -// inline friend matrix2d const & operator * (matrix2d const &m1, matrix2d const &m2) -// { -// matrix2d result(m1.outer_length, m2.inner_length); -// if (m1.inner_length != m2.outer_length) { -// cvm::error("Error: trying to multiply two matrices of incompatible sizes, "+ -// cvm::to_str(m1.outer_length)+"x"+cvm::to_str(m1.inner_length)+" and "+ -// cvm::to_str(m2.outer_length)+"x"+cvm::to_str(m2.inner_length)+".\n"); -// } else { -// size_t i, j, k; -// for (i = 0; i < m1.outer_length; i++) { -// for (j = 0; j < m2.inner_length; j++) { -// for (k = 0; k < m1.inner_length; k++) { -// result[i][j] += m1[i][k] * m2[k][j]; -// } -// } -// } -// } -// return result; -// } - /// vector-matrix multiplication - inline friend vector1d operator * (vector1d const &v, matrix2d const &m) + inline friend vector1d operator * (vector1d const &v, + matrix2d const &m) { vector1d result(m.inner_length); if (m.outer_length != v.size()) { - cvm::error("Error: trying to multiply a vector and a matrix of incompatible sizes, "+ - cvm::to_str(v.size()) + " and " + cvm::to_str(m.outer_length)+"x"+cvm::to_str(m.inner_length) + ".\n"); + cvm::error("Error: trying to multiply a vector and a matrix " + "of incompatible sizes, "+ + cvm::to_str(v.size()) + " and " + + cvm::to_str(m.outer_length)+"x"+cvm::to_str(m.inner_length) + + ".\n"); } else { size_t i, k; for (i = 0; i < m.inner_length; i++) { @@ -641,25 +643,6 @@ public: return result; } -// /// matrix-vector multiplication (unused for now) -// inline friend vector1d const & operator * (matrix2d const &m, vector1d const &v) -// { -// vector1d result(m.outer_length); -// if (m.inner_length != v.size()) { -// cvm::error("Error: trying to multiply a matrix and a vector of incompatible sizes, "+ -// cvm::to_str(m.outer_length)+"x"+cvm::to_str(m.inner_length) -// + " and " + cvm::to_str(v.length) + ".\n"); -// } else { -// size_t i, k; -// for (i = 0; i < m.outer_length; i++) { -// for (k = 0; k < m.inner_length; k++) { -// result[i] += m[i][k] * v[k]; -// } -// } -// } -// return result; -// } - /// Formatted output friend std::ostream & operator << (std::ostream &os, matrix2d const &m) @@ -725,49 +708,52 @@ public: cvm::real x, y, z; inline rvector() - : x(0.0), y(0.0), z(0.0) - {} + { + reset(); + } - inline rvector(cvm::real const &x_i, - cvm::real const &y_i, - cvm::real const &z_i) - : x(x_i), y(y_i), z(z_i) - {} + /// \brief Set all components to zero + inline void reset() + { + set(0.0); + } + + inline rvector(cvm::real x_i, cvm::real y_i, cvm::real z_i) + { + set(x_i, y_i, z_i); + } inline rvector(cvm::vector1d const &v) - : x(v[0]), y(v[1]), z(v[2]) - {} + { + set(v[0], v[1], v[2]); + } inline rvector(cvm::real t) - : x(t), y(t), z(t) - {} + { + set(t); + } - /// \brief Set all components to a scalar value - inline void set(cvm::real const &value) { + /// \brief Set all components to a scalar + inline void set(cvm::real value) + { x = y = z = value; } /// \brief Assign all components - inline void set(cvm::real const &x_i, - cvm::real const &y_i, - cvm::real const &z_i) { + inline void set(cvm::real x_i, cvm::real y_i, cvm::real z_i) + { x = x_i; y = y_i; z = z_i; } - /// \brief Set all components to zero - inline void reset() { - x = y = z = 0.0; - } - /// \brief Access cartesian components by index - inline cvm::real & operator [] (int const &i) { + inline cvm::real & operator [] (int i) { return (i == 0) ? x : (i == 1) ? y : (i == 2) ? z : x; } /// \brief Access cartesian components by index - inline cvm::real const & operator [] (int const &i) const { + inline cvm::real operator [] (int i) const { return (i == 0) ? x : (i == 1) ? y : (i == 2) ? z : x; } @@ -780,14 +766,6 @@ public: return result; } - inline cvm::rvector & operator = (cvm::real const &v) - { - x = v; - y = v; - z = v; - return *this; - } - inline void operator += (cvm::rvector const &v) { x += v.x; @@ -802,7 +780,7 @@ public: z -= v.z; } - inline void operator *= (cvm::real const &v) + inline void operator *= (cvm::real v) { x *= v; y *= v; @@ -832,13 +810,14 @@ public: return (n > 0. ? cvm::rvector(x, y, z)/n : cvm::rvector(1., 0., 0.)); } - static inline size_t output_width(size_t const &real_width) + static inline size_t output_width(size_t real_width) { return 3*real_width + 10; } - static inline cvm::rvector outer(cvm::rvector const &v1, cvm::rvector const &v2) + static inline cvm::rvector outer(cvm::rvector const &v1, + cvm::rvector const &v2) { return cvm::rvector( v1.y*v2.z - v2.y*v1.z, -v1.x*v2.z + v2.x*v1.z, @@ -850,41 +829,35 @@ public: return cvm::rvector(-v.x, -v.y, -v.z); } - friend inline int operator == (cvm::rvector const &v1, cvm::rvector const &v2) - { - return (v1.x == v2.x) && (v1.y == v2.y) && (v1.z == v2.z); - } - - friend inline int operator != (cvm::rvector const &v1, cvm::rvector const &v2) - { - return (v1.x != v2.x) || (v1.y != v2.y) || (v1.z != v2.z); - } - - friend inline cvm::rvector operator + (cvm::rvector const &v1, cvm::rvector const &v2) + friend inline cvm::rvector operator + (cvm::rvector const &v1, + cvm::rvector const &v2) { return cvm::rvector(v1.x + v2.x, v1.y + v2.y, v1.z + v2.z); } - friend inline cvm::rvector operator - (cvm::rvector const &v1, cvm::rvector const &v2) + friend inline cvm::rvector operator - (cvm::rvector const &v1, + cvm::rvector const &v2) { return cvm::rvector(v1.x - v2.x, v1.y - v2.y, v1.z - v2.z); } - friend inline cvm::real operator * (cvm::rvector const &v1, cvm::rvector const &v2) + /// Inner (dot) product + friend inline cvm::real operator * (cvm::rvector const &v1, + cvm::rvector const &v2) { return v1.x * v2.x + v1.y * v2.y + v1.z * v2.z; } - friend inline cvm::rvector operator * (cvm::real const &a, cvm::rvector const &v) + friend inline cvm::rvector operator * (cvm::real a, cvm::rvector const &v) { return cvm::rvector(a*v.x, a*v.y, a*v.z); } - friend inline cvm::rvector operator * (cvm::rvector const &v, cvm::real const &a) + friend inline cvm::rvector operator * (cvm::rvector const &v, cvm::real a) { return cvm::rvector(a*v.x, a*v.y, a*v.z); } - friend inline cvm::rvector operator / (cvm::rvector const &v, cvm::real const &a) + friend inline cvm::rvector operator / (cvm::rvector const &v, cvm::real a) { return cvm::rvector(v.x/a, v.y/a, v.z/a); } @@ -946,15 +919,9 @@ public: {} /// Constructor component by component - inline rmatrix(cvm::real const &xxi, - cvm::real const &xyi, - cvm::real const &xzi, - cvm::real const &yxi, - cvm::real const &yyi, - cvm::real const &yzi, - cvm::real const &zxi, - cvm::real const &zyi, - cvm::real const &zzi) + inline rmatrix(cvm::real xxi, cvm::real xyi, cvm::real xzi, + cvm::real yxi, cvm::real yyi, cvm::real yzi, + cvm::real zxi, cvm::real zyi, cvm::real zzi) : cvm::matrix2d(3, 3) { this->xx() = xxi; @@ -983,31 +950,13 @@ public: inline cvm::rmatrix transpose() const { - return cvm::rmatrix(this->xx(), - this->yx(), - this->zx(), - this->xy(), - this->yy(), - this->zy(), - this->xz(), - this->yz(), - this->zz()); + return cvm::rmatrix(this->xx(), this->yx(), this->zx(), + this->xy(), this->yy(), this->zy(), + this->xz(), this->yz(), this->zz()); } friend cvm::rvector operator * (cvm::rmatrix const &m, cvm::rvector const &r); - // friend inline cvm::rmatrix const operator * (cvm::rmatrix const &m1, cvm::rmatrix const &m2) { - // return cvm::rmatrix (m1.xx()*m2.xx() + m1.xy()*m2.yx() + m1.xz()*m2.yz(), - // m1.xx()*m2.xy() + m1.xy()*m2.yy() + m1.xz()*m2.zy(), - // m1.xx()*m2.xz() + m1.xy()*m2.yz() + m1.xz()*m2.zz(), - // m1.yx()*m2.xx() + m1.yy()*m2.yx() + m1.yz()*m2.yz(), - // m1.yx()*m2.xy() + m1.yy()*m2.yy() + m1.yz()*m2.yy(), - // m1.yx()*m2.xz() + m1.yy()*m2.yz() + m1.yz()*m2.yz(), - // m1.zx()*m2.xx() + m1.zy()*m2.yx() + m1.zz()*m2.yz(), - // m1.zx()*m2.xy() + m1.zy()*m2.yy() + m1.zz()*m2.yy(), - // m1.zx()*m2.xz() + m1.zy()*m2.yz() + m1.zz()*m2.yz()); - // } - }; @@ -1031,7 +980,7 @@ public: cvm::real q0, q1, q2, q3; /// Constructor from a 3-d vector - inline quaternion(cvm::real const &x, cvm::real const &y, cvm::real const &z) + inline quaternion(cvm::real x, cvm::real y, cvm::real z) : q0(0.0), q1(x), q2(y), q3(z) {} @@ -1041,10 +990,10 @@ public: {} /// Constructor component by component - inline quaternion(cvm::real const &q0i, - cvm::real const &q1i, - cvm::real const &q2i, - cvm::real const &q3i) + inline quaternion(cvm::real q0i, + cvm::real q1i, + cvm::real q2i, + cvm::real q3i) : q0(q0i), q1(q1i), q2(q2i), q3(q3i) {} @@ -1055,9 +1004,9 @@ public: /// "Constructor" after Euler angles (in radians) /// /// http://en.wikipedia.org/wiki/Conversion_between_quaternions_and_Euler_angles - inline void set_from_euler_angles(cvm::real const &phi_in, - cvm::real const &theta_in, - cvm::real const &psi_in) + inline void set_from_euler_angles(cvm::real phi_in, + cvm::real theta_in, + cvm::real psi_in) { q0 = ( (std::cos(phi_in/2.0)) * (std::cos(theta_in/2.0)) * (std::cos(psi_in/2.0)) + (std::sin(phi_in/2.0)) * (std::sin(theta_in/2.0)) * (std::sin(psi_in/2.0)) ); @@ -1079,7 +1028,7 @@ public: } /// \brief Set all components to a scalar - inline void set(cvm::real const &value = 0.0) + inline void set(cvm::real value) { q0 = q1 = q2 = q3 = value; } @@ -1087,7 +1036,7 @@ public: /// \brief Set all components to zero (null quaternion) inline void reset() { - q0 = q1 = q2 = q3 = 0.0; + set(0.0); } /// \brief Set the q0 component to 1 and the others to 0 (quaternion @@ -1099,7 +1048,7 @@ public: } /// Tell the number of characters required to print a quaternion, given that of a real number - static inline size_t output_width(size_t const &real_width) + static inline size_t output_width(size_t real_width) { return 4*real_width + 13; } @@ -1113,7 +1062,7 @@ public: friend std::istream & operator >> (std::istream &is, cvm::quaternion &q); /// Access the quaternion as a 4-d array (return a reference) - inline cvm::real & operator [] (int const &i) { + inline cvm::real & operator [] (int i) { switch (i) { case 0: return this->q0; @@ -1130,7 +1079,7 @@ public: } /// Access the quaternion as a 4-d array (return a value) - inline cvm::real operator [] (int const &i) const { + inline cvm::real operator [] (int i) const { switch (i) { case 0: return this->q0; @@ -1175,12 +1124,12 @@ public: return cvm::quaternion(q0, -q1, -q2, -q3); } - inline void operator *= (cvm::real const &a) + inline void operator *= (cvm::real a) { q0 *= a; q1 *= a; q2 *= a; q3 *= a; } - inline void operator /= (cvm::real const &a) + inline void operator /= (cvm::real a) { q0 /= a; q1 /= a; q2 /= a; q3 /= a; } @@ -1215,19 +1164,22 @@ public: } - friend inline cvm::quaternion operator + (cvm::quaternion const &h, cvm::quaternion const &q) + friend inline cvm::quaternion operator + (cvm::quaternion const &h, + cvm::quaternion const &q) { return cvm::quaternion(h.q0+q.q0, h.q1+q.q1, h.q2+q.q2, h.q3+q.q3); } - friend inline cvm::quaternion operator - (cvm::quaternion const &h, cvm::quaternion const &q) + friend inline cvm::quaternion operator - (cvm::quaternion const &h, + cvm::quaternion const &q) { return cvm::quaternion(h.q0-q.q0, h.q1-q.q1, h.q2-q.q2, h.q3-q.q3); } /// \brief Provides the quaternion product. \b NOTE: for the inner /// product use: \code h.inner (q); \endcode - friend inline cvm::quaternion operator * (cvm::quaternion const &h, cvm::quaternion const &q) + friend inline cvm::quaternion operator * (cvm::quaternion const &h, + cvm::quaternion const &q) { return cvm::quaternion(h.q0*q.q0 - h.q1*q.q1 - h.q2*q.q2 - h.q3*q.q3, h.q0*q.q1 + h.q1*q.q0 + h.q2*q.q3 - h.q3*q.q2, @@ -1235,18 +1187,18 @@ public: h.q0*q.q3 + h.q3*q.q0 + h.q1*q.q2 - h.q2*q.q1); } - friend inline cvm::quaternion operator * (cvm::real const &c, + friend inline cvm::quaternion operator * (cvm::real c, cvm::quaternion const &q) { return cvm::quaternion(c*q.q0, c*q.q1, c*q.q2, c*q.q3); } friend inline cvm::quaternion operator * (cvm::quaternion const &q, - cvm::real const &c) + cvm::real c) { return cvm::quaternion(q.q0*c, q.q1*c, q.q2*c, q.q3*c); } friend inline cvm::quaternion operator / (cvm::quaternion const &q, - cvm::real const &c) + cvm::real c) { return cvm::quaternion(q.q0/c, q.q1/c, q.q2/c, q.q3/c); } @@ -1407,7 +1359,7 @@ public: std::vector< cvm::vector1d > dQ0_1, dQ0_2; /// Allocate space for the derivatives of the rotation - inline void request_group1_gradients(size_t const &n) + inline void request_group1_gradients(size_t n) { dS_1.resize(n, cvm::matrix2d(4, 4)); dL0_1.resize(n, cvm::rvector(0.0, 0.0, 0.0)); @@ -1415,7 +1367,7 @@ public: } /// Allocate space for the derivatives of the rotation - inline void request_group2_gradients(size_t const &n) + inline void request_group2_gradients(size_t n) { dS_2.resize(n, cvm::matrix2d(4, 4)); dL0_2.resize(n, cvm::rvector(0.0, 0.0, 0.0)); @@ -1448,7 +1400,7 @@ public: } /// Constructor after an axis of rotation and an angle (in radians) - inline rotation(cvm::real const &angle, cvm::rvector const &axis) + inline rotation(cvm::real angle, cvm::rvector const &axis) : b_debug_gradients(false) { cvm::rvector const axis_n = axis.unit(); @@ -1500,20 +1452,18 @@ public: if (q.q0 != 0.0) { - // cvm::real const x = iprod/q.q0; + cvm::real const dspindx = + (180.0/PI) * 2.0 * (1.0 / (1.0 + (iprod*iprod)/(q.q0*q.q0))); - cvm::real const dspindx = (180.0/PI) * 2.0 * (1.0 / (1.0 + (iprod*iprod)/(q.q0*q.q0))); - - return - cvm::quaternion( dspindx * (iprod * (-1.0) / (q.q0*q.q0)), - dspindx * ((1.0/q.q0) * axis.x), - dspindx * ((1.0/q.q0) * axis.y), - dspindx * ((1.0/q.q0) * axis.z)); + return cvm::quaternion( dspindx * (iprod * (-1.0) / (q.q0*q.q0)), + dspindx * ((1.0/q.q0) * axis.x), + dspindx * ((1.0/q.q0) * axis.y), + dspindx * ((1.0/q.q0) * axis.z)); } else { // (1/(1+x^2)) ~ (1/x)^2 - return - cvm::quaternion((180.0/PI) * 2.0 * ((-1.0)/iprod), 0.0, 0.0, 0.0); - // XX TODO: What if iprod == 0? XX + // The documentation of spinAngle discourages its use when q_vec and + // axis are not close + return cvm::quaternion((180.0/PI) * 2.0 * ((-1.0)/iprod), 0.0, 0.0, 0.0); } } diff --git a/lib/gpu/Nvidia.makefile b/lib/gpu/Nvidia.makefile index ee2eb72632..5f692cf66c 100644 --- a/lib/gpu/Nvidia.makefile +++ b/lib/gpu/Nvidia.makefile @@ -76,7 +76,8 @@ OBJS = $(OBJ_DIR)/lal_atom.o $(OBJ_DIR)/lal_ans.o \ $(OBJ_DIR)/lal_coul.o $(OBJ_DIR)/lal_coul_ext.o \ $(OBJ_DIR)/lal_coul_debye.o $(OBJ_DIR)/lal_coul_debye_ext.o \ $(OBJ_DIR)/lal_zbl.o $(OBJ_DIR)/lal_zbl_ext.o \ - $(OBJ_DIR)/lal_lj_cubic.o $(OBJ_DIR)/lal_lj_cubic_ext.o + $(OBJ_DIR)/lal_lj_cubic.o $(OBJ_DIR)/lal_lj_cubic_ext.o \ + $(OBJ_DIR)/lal_ufm.o $(OBJ_DIR)/lal_ufm_ext.o CBNS = $(OBJ_DIR)/device.cubin $(OBJ_DIR)/device_cubin.h \ $(OBJ_DIR)/atom.cubin $(OBJ_DIR)/atom_cubin.h \ @@ -131,7 +132,8 @@ CBNS = $(OBJ_DIR)/device.cubin $(OBJ_DIR)/device_cubin.h \ $(OBJ_DIR)/coul.cubin $(OBJ_DIR)/coul_cubin.h \ $(OBJ_DIR)/coul_debye.cubin $(OBJ_DIR)/coul_debye_cubin.h \ $(OBJ_DIR)/zbl.cubin $(OBJ_DIR)/zbl_cubin.h \ - $(OBJ_DIR)/lj_cubic.cubin $(OBJ_DIR)/lj_cubic_cubin.h + $(OBJ_DIR)/lj_cubic.cubin $(OBJ_DIR)/lj_cubic_cubin.h \ + $(OBJ_DIR)/ufm.cubin $(OBJ_DIR)/ufm_cubin.h all: $(OBJ_DIR) $(GPU_LIB) $(EXECS) @@ -705,6 +707,18 @@ $(OBJ_DIR)/dpd.cubin: lal_dpd.cu lal_precision.h lal_preprocessor.h $(OBJ_DIR)/dpd_cubin.h: $(OBJ_DIR)/dpd.cubin $(OBJ_DIR)/dpd.cubin $(BIN2C) -c -n dpd $(OBJ_DIR)/dpd.cubin > $(OBJ_DIR)/dpd_cubin.h +$(OBJ_DIR)/ufm.cubin: lal_ufm.cu lal_precision.h lal_preprocessor.h + $(CUDA) --cubin -DNV_KERNEL -o $@ lal_ufm.cu + +$(OBJ_DIR)/ufm_cubin.h: $(OBJ_DIR)/ufm.cubin $(OBJ_DIR)/ufm.cubin + $(BIN2C) -c -n ufm $(OBJ_DIR)/ufm.cubin > $(OBJ_DIR)/ufm_cubin.h + +$(OBJ_DIR)/lal_ufm.o: $(ALL_H) lal_ufm.h lal_ufm.cpp $(OBJ_DIR)/ufm_cubin.h $(OBJ_DIR)/lal_base_atomic.o + $(CUDR) -o $@ -c lal_ufm.cpp -I$(OBJ_DIR) + +$(OBJ_DIR)/lal_ufm_ext.o: $(ALL_H) lal_ufm.h lal_ufm_ext.cpp lal_base_atomic.h + $(CUDR) -o $@ -c lal_ufm_ext.cpp -I$(OBJ_DIR) + $(OBJ_DIR)/lal_dpd.o: $(ALL_H) lal_dpd.h lal_dpd.cpp $(OBJ_DIR)/dpd_cubin.h $(OBJ_DIR)/lal_base_dpd.o $(CUDR) -o $@ -c lal_dpd.cpp -I$(OBJ_DIR) diff --git a/lib/gpu/Opencl.makefile b/lib/gpu/Opencl.makefile index f116508ae5..bb07151447 100644 --- a/lib/gpu/Opencl.makefile +++ b/lib/gpu/Opencl.makefile @@ -65,7 +65,8 @@ OBJS = $(OBJ_DIR)/lal_atom.o $(OBJ_DIR)/lal_answer.o \ $(OBJ_DIR)/lal_coul.o $(OBJ_DIR)/lal_coul_ext.o \ $(OBJ_DIR)/lal_coul_debye.o $(OBJ_DIR)/lal_coul_debye_ext.o \ $(OBJ_DIR)/lal_zbl.o $(OBJ_DIR)/lal_zbl_ext.o \ - $(OBJ_DIR)/lal_lj_cubic.o $(OBJ_DIR)/lal_lj_cubic_ext.o + $(OBJ_DIR)/lal_lj_cubic.o $(OBJ_DIR)/lal_lj_cubic_ext.o \ + $(OBJ_DIR)/lal_ufm.o $(OBJ_DIR)/lal_ufm_ext.o KERS = $(OBJ_DIR)/device_cl.h $(OBJ_DIR)/atom_cl.h \ $(OBJ_DIR)/neighbor_cpu_cl.h $(OBJ_DIR)/pppm_cl.h \ @@ -93,7 +94,8 @@ KERS = $(OBJ_DIR)/device_cl.h $(OBJ_DIR)/atom_cl.h \ $(OBJ_DIR)/tersoff_cl.h $(OBJ_DIR)/tersoff_zbl_cl.h \ $(OBJ_DIR)/tersoff_mod_cl.h $(OBJ_DIR)/coul_cl.h \ $(OBJ_DIR)/coul_debye_cl.h $(OBJ_DIR)/zbl_cl.h \ - $(OBJ_DIR)/lj_cubic_cl.h $(OBJ_DIR)/vashishta_cl.h + $(OBJ_DIR)/lj_cubic_cl.h $(OBJ_DIR)/vashishta_cl.h \ + $(OBJ_DIR)/ufm_cl.h OCL_EXECS = $(BIN_DIR)/ocl_get_devices @@ -577,6 +579,15 @@ $(OBJ_DIR)/lal_lj_cubic.o: $(ALL_H) lal_lj_cubic.h lal_lj_cubic.cpp $(OBJ_DIR)/ $(OBJ_DIR)/lal_lj_cubic_ext.o: $(ALL_H) lal_lj_cubic.h lal_lj_cubic_ext.cpp lal_base_atomic.h $(OCL) -o $@ -c lal_lj_cubic_ext.cpp -I$(OBJ_DIR) +$(OBJ_DIR)/ufm_cl.h: lal_ufm.cu $(PRE1_H) + $(BSH) ./geryon/file_to_cstr.sh ufm $(PRE1_H) lal_ufm.cu $(OBJ_DIR)/ufm_cl.h; + +$(OBJ_DIR)/lal_ufm.o: $(ALL_H) lal_ufm.h lal_ufm.cpp $(OBJ_DIR)/ufm_cl.h $(OBJ_DIR)/ufm_cl.h $(OBJ_DIR)/lal_base_atomic.o + $(OCL) -o $@ -c lal_ufm.cpp -I$(OBJ_DIR) + +$(OBJ_DIR)/lal_ufm_ext.o: $(ALL_H) lal_ufm.h lal_ufm_ext.cpp lal_base_atomic.h + $(OCL) -o $@ -c lal_ufm_ext.cpp -I$(OBJ_DIR) + $(BIN_DIR)/ocl_get_devices: ./geryon/ucl_get_devices.cpp $(OCL) -o $@ ./geryon/ucl_get_devices.cpp -DUCL_OPENCL $(OCL_LINK) diff --git a/lib/gpu/README b/lib/gpu/README index b26897e885..15b65516ac 100644 --- a/lib/gpu/README +++ b/lib/gpu/README @@ -135,6 +135,7 @@ Current styles supporting GPU acceleration: 38 yukawa/colloid 39 yukawa 40 pppm + 41 ufm MULTIPLE LAMMPS PROCESSES diff --git a/lib/gpu/lal_lj_expand_ext.cpp b/lib/gpu/lal_lj_expand_ext.cpp index 94a57192b9..a9c791803b 100644 --- a/lib/gpu/lal_lj_expand_ext.cpp +++ b/lib/gpu/lal_lj_expand_ext.cpp @@ -92,7 +92,7 @@ int lje_gpu_init(const int ntypes, double **cutsq, double **host_lj1, // --------------------------------------------------------------------------- // Copy updated coeffs from host to device // --------------------------------------------------------------------------- -int lje_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1, +void lje_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1, double **host_lj2, double **host_lj3, double **host_lj4, double **offset, double **shift) { int world_me=LJEMF.device->world_me(); diff --git a/lib/gpu/lal_ufm.cpp b/lib/gpu/lal_ufm.cpp new file mode 100644 index 0000000000..c7aa2cca39 --- /dev/null +++ b/lib/gpu/lal_ufm.cpp @@ -0,0 +1,172 @@ +/*************************************************************************** + ufm.cpp + ------------------- + Rodolfo Paula Leite (Unicamp/Brazil) + Maurice de Koning (Unicamp/Brazil) + + Class for acceleration of the ufm pair style. + + __________________________________________________________________________ + This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) + __________________________________________________________________________ + + begin : + email : pl.rodolfo@gmail.com + dekoning@ifi.unicamp.br + ***************************************************************************/ + +#if defined(USE_OPENCL) +#include "ufm_cl.h" +#elif defined(USE_CUDART) +const char *ufm=0; +#else +#include "ufm_cubin.h" +#endif + +#include "lal_ufm.h" +#include +using namespace LAMMPS_AL; +#define UFMT UFM + +extern Device device; + +template +UFMT::UFM() : BaseAtomic(), _allocated(false) { +} + +template +UFMT::~UFM() { + clear(); +} + +template +int UFMT::bytes_per_atom(const int max_nbors) const { + return this->bytes_per_atom_atomic(max_nbors); +} + +template +int UFMT::init(const int ntypes, + double **host_cutsq, double **host_uf1, + double **host_uf2, double **host_uf3, + double **host_uf4, double **host_offset, + double *host_special_lj, const int nlocal, + const int nall, const int max_nbors, + const int maxspecial, const double cell_size, + const double gpu_split, FILE *_screen) { + int success; + success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split, + _screen,ufm,"k_ufm"); + if (success!=0) + return success; + + // If atom type constants fit in shared memory use fast kernel + int lj_types=ntypes; + shared_types=false; + int max_shared_types=this->device->max_shared_types(); + if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) { + lj_types=max_shared_types; + shared_types=true; + } + _lj_types=lj_types; + + // Allocate a host write buffer for data initialization + UCL_H_Vec host_write(lj_types*lj_types*32,*(this->ucl_device), + UCL_WRITE_ONLY); + + for (int i=0; iucl_device),UCL_READ_ONLY); + this->atom->type_pack4(ntypes,lj_types,uf1,host_write,host_uf1,host_uf2, + host_cutsq); + + uf3.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); + this->atom->type_pack4(ntypes,lj_types,uf3,host_write,host_uf3,host_uf4, + host_offset); + + UCL_H_Vec dview; + sp_lj.alloc(4,*(this->ucl_device),UCL_READ_ONLY); + dview.view(host_special_lj,4,*(this->ucl_device)); + ucl_copy(sp_lj,dview,false); + + _allocated=true; + this->_max_bytes=uf1.row_bytes()+uf3.row_bytes()+sp_lj.row_bytes(); + return 0; +} + +template +void UFMT::reinit(const int ntypes, double **host_cutsq, double **host_uf1, + double **host_uf2, double **host_uf3, + double **host_uf4, double **host_offset) { + // Allocate a host write buffer for data initialization + UCL_H_Vec host_write(_lj_types*_lj_types*32,*(this->ucl_device), + UCL_WRITE_ONLY); + + for (int i=0; i<_lj_types*_lj_types; i++) + host_write[i]=0.0; + + this->atom->type_pack4(ntypes,_lj_types,uf1,host_write,host_uf1,host_uf2, + host_cutsq); + this->atom->type_pack4(ntypes,_lj_types,uf3,host_write,host_uf3,host_uf4, + host_offset); +} + +template +void UFMT::clear() { + if (!_allocated) + return; + _allocated=false; + + uf1.clear(); + uf3.clear(); + sp_lj.clear(); + this->clear_atomic(); +} + +template +double UFMT::host_memory_usage() const { + return this->host_memory_usage_atomic()+sizeof(UFM); +} + +// --------------------------------------------------------------------------- +// Calculate energies, forces, and torques +// --------------------------------------------------------------------------- +template +void UFMT::loop(const bool _eflag, const bool _vflag) { + // Compute the block size and grid size to keep all cores busy + const int BX=this->block_size(); + int eflag, vflag; + if (_eflag) + eflag=1; + else + eflag=0; + + if (_vflag) + vflag=1; + else + vflag=0; + + int GX=static_cast(ceil(static_cast(this->ans->inum())/ + (BX/this->_threads_per_atom))); + + int ainum=this->ans->inum(); + int nbor_pitch=this->nbor->nbor_pitch(); + this->time_pair.start(); + if (shared_types) { + this->k_pair_fast.set_size(GX,BX); + this->k_pair_fast.run(&this->atom->x, &uf1, &uf3, &sp_lj, + &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->ans->force, &this->ans->engv, &eflag, + &vflag, &ainum, &nbor_pitch, + &this->_threads_per_atom); + } else { + this->k_pair.set_size(GX,BX); + this->k_pair.run(&this->atom->x, &uf1, &uf3, &_lj_types, &sp_lj, + &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->ans->force, &this->ans->engv, &eflag, &vflag, + &ainum, &nbor_pitch, &this->_threads_per_atom); + } + this->time_pair.stop(); +} + +template class UFM; diff --git a/lib/gpu/lal_ufm.cu b/lib/gpu/lal_ufm.cu new file mode 100644 index 0000000000..51c4df3b5b --- /dev/null +++ b/lib/gpu/lal_ufm.cu @@ -0,0 +1,188 @@ +/*************************************************************************** + ufm.cu + ------------------- + Rodolfo Paula Leite (Unicamp/Brazil) + Maurice de Koning (Unicamp/Brazil) + + Device code for acceleration of the ufm pair style + + __________________________________________________________________________ + This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) + __________________________________________________________________________ + + begin : + email : pl.rodolfo@gmail.com + dekoning@ifi.unicamp.br + ***************************************************************************/ + +#ifdef NV_KERNEL +#include "lal_aux_fun1.h" +#ifndef _DOUBLE_DOUBLE +texture pos_tex; +#else +texture pos_tex; +#endif +#else +#define pos_tex x_ +#endif + +__kernel void k_ufm(const __global numtyp4 *restrict x_, + const __global numtyp4 *restrict uf1, + const __global numtyp4 *restrict uf3, + const int lj_types, + const __global numtyp *restrict sp_lj, + const __global int * dev_nbor, + const __global int * dev_packed, + __global acctyp4 *restrict ans, + __global acctyp *restrict engv, + const int eflag, const int vflag, const int inum, + const int nbor_pitch, const int t_per_atom) { + int tid, ii, offset; + atom_info(t_per_atom,ii,tid,offset); + + acctyp energy=(acctyp)0; + acctyp4 f; + f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; + acctyp virial[6]; + for (int i=0; i<6; i++) + virial[i]=(acctyp)0; + + if (ii0) { + energy += - factor_lj * uf3[mtype].x*log(1.0 - expuf) - uf3[mtype].z; + } + if (vflag>0) { + virial[0] += delx*delx*force; + virial[1] += dely*dely*force; + virial[2] += delz*delz*force; + virial[3] += delx*dely*force; + virial[4] += delx*delz*force; + virial[5] += dely*delz*force; + } + } + + } // for nbor + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); + } // if ii +} + +__kernel void k_ufm_fast(const __global numtyp4 *restrict x_, + const __global numtyp4 *restrict uf1_in, + const __global numtyp4 *restrict uf3_in, + const __global numtyp *restrict sp_lj_in, + const __global int * dev_nbor, + const __global int * dev_packed, + __global acctyp4 *restrict ans, + __global acctyp *restrict engv, + const int eflag, const int vflag, const int inum, + const int nbor_pitch, const int t_per_atom) { + int tid, ii, offset; + atom_info(t_per_atom,ii,tid,offset); + + __local numtyp4 uf1[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; + __local numtyp4 uf3[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; + __local numtyp sp_lj[4]; + if (tid<4) + sp_lj[tid]=sp_lj_in[tid]; + if (tid0) + uf3[tid]=uf3_in[tid]; + } + + acctyp energy=(acctyp)0; + acctyp4 f; + f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; + acctyp virial[6]; + for (int i=0; i<6; i++) + virial[i]=(acctyp)0; + + __syncthreads(); + + if (ii0) { + energy += - factor_lj * uf3[mtype].x * log(1.0 - expuf) - uf3[mtype].z; + } + if (vflag>0) { + virial[0] += delx*delx*force; + virial[1] += dely*dely*force; + virial[2] += delz*delz*force; + virial[3] += delx*dely*force; + virial[4] += delx*delz*force; + virial[5] += dely*delz*force; + } + } + + } // for nbor + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); + } // if ii +} + diff --git a/lib/gpu/lal_ufm.h b/lib/gpu/lal_ufm.h new file mode 100644 index 0000000000..aeeaacbe99 --- /dev/null +++ b/lib/gpu/lal_ufm.h @@ -0,0 +1,86 @@ +/*************************************************************************** + ufm.h + ------------------- + Rodolfo Paula Leite (Unicamp/Brazil) + Maurice de Koning (Unicamp/Brazil) + + Class for acceleration of the ufm pair style. + + __________________________________________________________________________ + This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) + __________________________________________________________________________ + + begin : + email : pl.rodolfo@gmail.com + dekoning@ifi.unicamp.br + ***************************************************************************/ + +#ifndef LAL_UFM_H +#define LAL_UFM_H + +#include "lal_base_atomic.h" + +namespace LAMMPS_AL { + +template +class UFM : public BaseAtomic { + public: + UFM(); + ~UFM(); + + /// Clear any previous data and set up for a new LAMMPS run + /** \param max_nbors initial number of rows in the neighbor matrix + * \param cell_size cutoff + skin + * \param gpu_split fraction of particles handled by device + * + * Returns: + * - 0 if successfull + * - -1 if fix gpu not found + * - -3 if there is an out of memory error + * - -4 if the GPU library was not compiled for GPU + * - -5 Double precision is not supported on card **/ + int init(const int ntypes, double **host_cutsq, + double **host_uf1, double **host_uf2, double **host_uf3, + double **host_uf4, double **host_offset, double *host_special_lj, + const int nlocal, const int nall, const int max_nbors, + const int maxspecial, const double cell_size, + const double gpu_split, FILE *screen); + + /// Send updated coeffs from host to device (to be compatible with fix adapt) + void reinit(const int ntypes, double **host_cutsq, + double **host_uf1, double **host_uf2, double **host_uf3, + double **host_uf4, double **host_offset); + + /// Clear all host and device data + /** \note This is called at the beginning of the init() routine **/ + void clear(); + + /// Returns memory usage on device per atom + int bytes_per_atom(const int max_nbors) const; + + /// Total host memory used by library for pair style + double host_memory_usage() const; + + // --------------------------- TYPE DATA -------------------------- + + /// uf1.x = uf1, uf1.y = uf2, uf1.z = cutsq + UCL_D_Vec uf1; + /// uf3.x = uf3, uf3.y = uf4, uf3.z = offset + UCL_D_Vec uf3; + /// Special LJ values + UCL_D_Vec sp_lj; + + /// If atom type constants fit in shared memory, use fast kernels + bool shared_types; + + /// Number of atom types + int _lj_types; + + private: + bool _allocated; + void loop(const bool _eflag, const bool _vflag); +}; + +} + +#endif diff --git a/lib/gpu/lal_ufm_ext.cpp b/lib/gpu/lal_ufm_ext.cpp new file mode 100644 index 0000000000..ae4a5fb8fc --- /dev/null +++ b/lib/gpu/lal_ufm_ext.cpp @@ -0,0 +1,143 @@ +/*************************************************************************** + ufm_ext.cpp + ------------------------------ + Rodolfo Paula Leite (Unicamp/Brazil) + Maurice de Koning (Unicamp/Brazil) + + Functions for LAMMPS access to ufm acceleration routines. + + __________________________________________________________________________ + This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) + __________________________________________________________________________ + + begin : + email : pl.rodolfo@gmail.com + dekoning@ifi.unicamp.br + ***************************************************************************/ + +#include +#include +#include + +#include "lal_ufm.h" + +using namespace std; +using namespace LAMMPS_AL; + +static UFM UFMLMF; + +// --------------------------------------------------------------------------- +// Allocate memory on host and device and copy constants to device +// --------------------------------------------------------------------------- +int ufml_gpu_init(const int ntypes, double **cutsq, double **host_uf1, + double **host_uf2, double **host_uf3, double **host_uf4, + double **offset, double *special_lj, const int inum, const int nall, + const int max_nbors, const int maxspecial, const double cell_size, + int &gpu_mode, FILE *screen) { + UFMLMF.clear(); + gpu_mode=UFMLMF.device->gpu_mode(); + double gpu_split=UFMLMF.device->particle_split(); + int first_gpu=UFMLMF.device->first_device(); + int last_gpu=UFMLMF.device->last_device(); + int world_me=UFMLMF.device->world_me(); + int gpu_rank=UFMLMF.device->gpu_rank(); + int procs_per_gpu=UFMLMF.device->procs_per_gpu(); + + UFMLMF.device->init_message(screen,"ufm",first_gpu,last_gpu); + + bool message=false; + if (UFMLMF.device->replica_me()==0 && screen) + message=true; + + if (message) { + fprintf(screen,"Initializing Device and compiling on process 0..."); + fflush(screen); + } + + int init_ok=0; + if (world_me==0) + init_ok=UFMLMF.init(ntypes, cutsq, host_uf1, host_uf2, host_uf3, + host_uf4, offset, special_lj, inum, nall, 300, + maxspecial, cell_size, gpu_split, screen); + + UFMLMF.device->world_barrier(); + if (message) + fprintf(screen,"Done.\n"); + + for (int i=0; igpu_barrier(); + if (message) + fprintf(screen,"Done.\n"); + } + if (message) + fprintf(screen,"\n"); + + if (init_ok==0) + UFMLMF.estimate_gpu_overhead(); + return init_ok; +} + +// --------------------------------------------------------------------------- +// Copy updated coeffs from host to device +// --------------------------------------------------------------------------- +void ufml_gpu_reinit(const int ntypes, double **cutsq, double **host_uf1, + double **host_uf2, double **host_uf3, double **host_uf4, + double **offset) { + int world_me=UFMLMF.device->world_me(); + int gpu_rank=UFMLMF.device->gpu_rank(); + int procs_per_gpu=UFMLMF.device->procs_per_gpu(); + + if (world_me==0) + UFMLMF.reinit(ntypes, cutsq, host_uf1, host_uf2, host_uf3, host_uf4, offset); + UFMLMF.device->world_barrier(); + + for (int i=0; igpu_barrier(); + } +} + +void ufml_gpu_clear() { + UFMLMF.clear(); +} + +int ** ufml_gpu_compute_n(const int ago, const int inum_full, + const int nall, double **host_x, int *host_type, + double *sublo, double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + int **ilist, int **jnum, const double cpu_time, + bool &success) { + return UFMLMF.compute(ago, inum_full, nall, host_x, host_type, sublo, + subhi, tag, nspecial, special, eflag, vflag, eatom, + vatom, host_start, ilist, jnum, cpu_time, success); +} + +void ufml_gpu_compute(const int ago, const int inum_full, const int nall, + double **host_x, int *host_type, int *ilist, int *numj, + int **firstneigh, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + const double cpu_time, bool &success) { + UFMLMF.compute(ago,inum_full,nall,host_x,host_type,ilist,numj, + firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success); +} + +double ufml_gpu_bytes() { + return UFMLMF.host_memory_usage(); +} + + diff --git a/lib/kim/Install.py b/lib/kim/Install.py index 0e87388954..3f1d9fb191 100644 --- a/lib/kim/Install.py +++ b/lib/kim/Install.py @@ -21,7 +21,7 @@ Syntax from lib dir: python Install.py -b -v version -a kim-name specify one or more options, order does not matter -v = version of KIM API library to use - default = kim-api-v1.9.2 (current as of Oct 2017) + default = kim-api-v1.9.4 (current as of Apr 2018) -b = download and build base KIM API library with example Models this will delete any previous installation in the current folder -n = do NOT download and build base KIM API library. @@ -109,7 +109,7 @@ nargs = len(args) if nargs == 0: error() thisdir = os.environ['PWD'] -version = "kim-api-v1.9.2" +version = "kim-api-v1.9.4" buildflag = False everythingflag = False @@ -166,9 +166,6 @@ if pathflag: mkfile.write("print_dir:\n") mkfile.write(" @printf $(KIM_INSTALL_DIR)\n") - with open("%s/Makefile.KIM_Config" % thisdir, 'w') as cfgfile: - cfgfile.write("include %s/lib/kim-api/Makefile.KIM_Config" % kimdir) - print("Created %s/Makefile.KIM_DIR\n using %s" % (thisdir,kimdir)) else: kimdir = os.path.join(os.path.abspath(thisdir), "installed-" + version) @@ -191,9 +188,6 @@ if buildflag: mkfile.write("print_dir:\n") mkfile.write(" @printf $(KIM_INSTALL_DIR)\n") - with open("%s/Makefile.KIM_Config" % thisdir, 'w') as cfgfile: - cfgfile.write("include %s/lib/kim-api/Makefile.KIM_Config" % kimdir) - print("Created %s/Makefile.KIM_DIR\n using %s" % (thisdir,kimdir)) # download entire kim-api tarball @@ -247,11 +241,16 @@ if buildflag: # add single OpenKIM model if addflag: + makefile_path = os.path.join(thisdir, "Makefile.KIM_DIR") + if os.path.isfile(makefile_path): + cmd = 'make --no-print-directory -f %s print_dir' % makefile_path + kimdir = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) + if not os.path.isdir(kimdir): print("\nkim-api is not installed") error() # download single model - cmd = '%s/bin/kim-api-v1-collections-management install system %s' % (kimdir, addmodelname) + cmd = '%s/bin/kim-api-v1-collections-management install system %s' % (kimdir.decode("UTF-8"), addmodelname) txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) if verboseflag: print (txt.decode("UTF-8")) diff --git a/lib/kim/README b/lib/kim/README index 7a4230dc25..ce4ea1bdff 100644 --- a/lib/kim/README +++ b/lib/kim/README @@ -20,47 +20,35 @@ Instructions: 1. Configure lammps for use with the kim-api library installed in this directory -$ printf "KIM_INSTALL_DIR=${PWD}\n" > ./Makefile.KIM_DIR -$ printf "include ${PWD}/lib/kim-api/Makefile.KIM_Config\n" > ./Makefile.KIM_Config +# replace X.Y.Z as appropriate here and below +$ printf "KIM_INSTALL_DIR=${PWD}/installed-kim-api-vX.Y.Z\n" > ./Makefile.KIM_DIR 2. Download and unpack the kim-api -# replace X.Y.Z as appropriate here and below -$ wget http://s3.openkim.org/kim-api/kim-api-vX.Y.Z.tgz -$ tar zxvf kim-api-vX.Y.Z.tgz +$ wget http://s3.openkim.org/kim-api/kim-api-vX.Y.Z.txz +$ tar zxvf kim-api-vX.Y.Z.txz # configure the kim-api $ cd kim-api-vX.Y.Z -$ ./configure --prefix=${PWD}/../ - -# setup the desired kim item -$ make add-Pair_Johnson_Fe__MO_857282754307_002 +$ ./configure --prefix=${PWD}/../installed-kim-api-vX.Y.Z 3. Build and install the kim-api and model $ make $ make install - -# replace X with the KIM API major version number -$ make install-set-default-to-vX -$ cd ../ +$ cd .. 4. Remove source and build files $ rm -rf kim-api-vX.Y.Z -$ rm -rf kim-api-vX.Y.Z.tgz +$ rm -rf kim-api-vX.Y.Z.txz -5. To add additional items do the following (replace the kim item name with your +5. To add items do the following (replace the kim item name with your desired value) -$ wget https://openkim.org/download/EAM_Johnson_NearestNeighbor_Cu__MO_887933271505_001.tgz -$ tar zxvf EAM_Johnson_NearestNeighbor_Cu__MO_887933271505_001.tgz -$ cd EAM_Johnson_NearestNeighbor_Cu__MO_887933271505_001 -$ make -$ make install -$ cd .. -$ rm -rf EAM_Johnson_NearestNeighbor_Cu__MO_887933271505_001 -$ rm -rf EAM_Johnson_NearestNeighbor_Cu__MO_887933271505_001.tgz +$ source ${PWD}/kim-api-vX.Y.Z/bin/kim-api-v1-activate +$ kim-api-v1-collections-management install system Pair_Johnson_Fe__MO_857282754307_002 + ----------------- @@ -73,4 +61,4 @@ $ make g++ (or whatever target you wish) Note that the Makefile.lammps and Makefile.KIM_DIR files in this directory are required to allow the LAMMPS build to find the necessary KIM files. -You should not normally need to edit this file. +You should not normally need to edit these files. diff --git a/lib/kim/pair-kim.release.info b/lib/kim/pair-kim.release.info deleted file mode 100644 index f6c3c01c4e..0000000000 --- a/lib/kim/pair-kim.release.info +++ /dev/null @@ -1,6 +0,0 @@ -This package (pair-kim-v1.7.2+1) created from commit - -ced1275c5fd5b382cb9bd39e44ed1324c7c85e99 - -of the pair-kim git repository -By Ryan S. Elliott (relliott@umn.edu) on Mon Feb 22 14:59:53 CST 2016. diff --git a/lib/kokkos/CHANGELOG.md b/lib/kokkos/CHANGELOG.md index d414056187..feb2bd547f 100644 --- a/lib/kokkos/CHANGELOG.md +++ b/lib/kokkos/CHANGELOG.md @@ -1,5 +1,119 @@ # Change Log +## [2.6.00](https://github.com/kokkos/kokkos/tree/2.6.00) (2018-03-07) +[Full Changelog](https://github.com/kokkos/kokkos/compare/2.5.00...2.6.00) + +**Part of the Kokkos C++ Performance Portability Programming EcoSystem 2.6** + +**Implemented enhancements:** + +- Support NVIDIA Volta microarchitecture [\#1466](https://github.com/kokkos/kokkos/issues/1466) +- Kokkos - Define empty functions when profiling disabled [\#1424](https://github.com/kokkos/kokkos/issues/1424) +- Don't use \_\_constant\_\_ cache for lock arrays, enable once per run update instead of once per call [\#1385](https://github.com/kokkos/kokkos/issues/1385) +- task dag enhancement. [\#1354](https://github.com/kokkos/kokkos/issues/1354) +- Cuda task team collectives and stack size [\#1353](https://github.com/kokkos/kokkos/issues/1353) +- Replace View operator acceptance of more than rank integers with 'access' function [\#1333](https://github.com/kokkos/kokkos/issues/1333) +- Interoperability: Do not shut down backend execution space runtimes upon calling finalize. [\#1305](https://github.com/kokkos/kokkos/issues/1305) +- shmem\_size for LayoutStride [\#1291](https://github.com/kokkos/kokkos/issues/1291) +- Kokkos::resize performs poorly on 1D Views [\#1270](https://github.com/kokkos/kokkos/issues/1270) +- stride\(\) is inconsistent with dimension\(\), extent\(\), etc. [\#1214](https://github.com/kokkos/kokkos/issues/1214) +- Kokkos::sort defaults to std::sort on host [\#1208](https://github.com/kokkos/kokkos/issues/1208) +- DynamicView with host size grow [\#1206](https://github.com/kokkos/kokkos/issues/1206) +- Unmanaged View with Anonymous Memory Space [\#1175](https://github.com/kokkos/kokkos/issues/1175) +- Sort subset of Kokkos::DynamicView [\#1160](https://github.com/kokkos/kokkos/issues/1160) +- MDRange policy doesn't support lambda reductions [\#1054](https://github.com/kokkos/kokkos/issues/1054) +- Add ability to set hook on Kokkos::finalize [\#714](https://github.com/kokkos/kokkos/issues/714) +- Atomics with Serial Backend - Default should be Disable? [\#549](https://github.com/kokkos/kokkos/issues/549) +- KOKKOS\_ENABLE\_DEPRECATED\_CODE [\#1359](https://github.com/kokkos/kokkos/issues/1359) + +**Fixed bugs:** + +- cuda\_internal\_maximum\_warp\_count returns 8, but I believe it should return 16 for P100 [\#1269](https://github.com/kokkos/kokkos/issues/1269) +- Cuda: level 1 scratch memory bug \(reported by Stan Moore\) [\#1434](https://github.com/kokkos/kokkos/issues/1434) +- MDRangePolicy Reduction requires value\_type typedef in Functor [\#1379](https://github.com/kokkos/kokkos/issues/1379) +- Kokkos DeepCopy between empty views fails [\#1369](https://github.com/kokkos/kokkos/issues/1369) +- Several issues with new CMake build infrastructure \(reported by Eric Phipps\) [\#1365](https://github.com/kokkos/kokkos/issues/1365) +- deep\_copy between rank-1 host/device views of differing layouts without UVM no longer works \(reported by Eric Phipps\) [\#1363](https://github.com/kokkos/kokkos/issues/1363) +- Profiling can't be disabled in CMake, and a parallel\_for is missing for tasks \(reported by Kyungjoo Kim\) [\#1349](https://github.com/kokkos/kokkos/issues/1349) +- get\_work\_partition int overflow \(reported by berryj5\) [\#1327](https://github.com/kokkos/kokkos/issues/1327) +- Kokkos::deep\_copy must fence even if the two views are the same [\#1303](https://github.com/kokkos/kokkos/issues/1303) +- CudaUVMSpace::allocate/deallocate must fence [\#1302](https://github.com/kokkos/kokkos/issues/1302) +- ViewResize on CUDA fails in Debug because of too many resources requested [\#1299](https://github.com/kokkos/kokkos/issues/1299) +- Cuda 9 and intrepid2 calls from Panzer. [\#1183](https://github.com/kokkos/kokkos/issues/1183) +- Slowdown due to tracking\_enabled\(\) in 2.04.00 \(found by Albany app\) [\#1016](https://github.com/kokkos/kokkos/issues/1016) +- Bounds checking fails with zero-span Views \(reported by Stan Moore\) [\#1411](https://github.com/kokkos/kokkos/issues/1411) + + +## [2.5.00](https://github.com/kokkos/kokkos/tree/2.5.00) (2017-12-15) +[Full Changelog](https://github.com/kokkos/kokkos/compare/2.04.11...2.5.00) + +**Part of the Kokkos C++ Performance Portability Programming EcoSystem 2.5** + +**Implemented enhancements:** + +- Provide Makefile.kokkos logic for CMake and TriBITS [\#878](https://github.com/kokkos/kokkos/issues/878) +- Add Scatter View [\#825](https://github.com/kokkos/kokkos/issues/825) +- Drop gcc 4.7 and intel 14 from supported compiler list [\#603](https://github.com/kokkos/kokkos/issues/603) +- Enable construction of unmanaged view using common\_view\_alloc\_prop [\#1170](https://github.com/kokkos/kokkos/issues/1170) +- Unused Function Warning with XL [\#1267](https://github.com/kokkos/kokkos/issues/1267) +- Add memory pool parameter check [\#1218](https://github.com/kokkos/kokkos/issues/1218) +- CUDA9: Fix warning for unsupported long double [\#1189](https://github.com/kokkos/kokkos/issues/1189) +- CUDA9: fix warning on defaulted function marking [\#1188](https://github.com/kokkos/kokkos/issues/1188) +- CUDA9: fix warnings for deprecated warp level functions [\#1187](https://github.com/kokkos/kokkos/issues/1187) +- Add CUDA 9.0 nightly testing [\#1174](https://github.com/kokkos/kokkos/issues/1174) +- {OMPI,MPICH}\_CXX hack breaks nvcc\_wrapper use case [\#1166](https://github.com/kokkos/kokkos/issues/1166) +- KOKKOS\_HAVE\_CUDA\_LAMBDA became KOKKOS\_CUDA\_USE\_LAMBDA [\#1274](https://github.com/kokkos/kokkos/issues/1274) + +**Fixed bugs:** + +- MinMax Reducer with tagged operator doesn't compile [\#1251](https://github.com/kokkos/kokkos/issues/1251) +- Reducers for Tagged operators give wrong answer [\#1250](https://github.com/kokkos/kokkos/issues/1250) +- Kokkos not Compatible with Big Endian Machines? [\#1235](https://github.com/kokkos/kokkos/issues/1235) +- Parallel Scan hangs forever on BG/Q [\#1234](https://github.com/kokkos/kokkos/issues/1234) +- Threads backend doesn't compile with Clang on OS X [\#1232](https://github.com/kokkos/kokkos/issues/1232) +- $\(shell date\) needs quote [\#1264](https://github.com/kokkos/kokkos/issues/1264) +- Unqualified parallel\_for call conflicts with user-defined parallel\_for [\#1219](https://github.com/kokkos/kokkos/issues/1219) +- KokkosAlgorithms: CMake issue in unit tests [\#1212](https://github.com/kokkos/kokkos/issues/1212) +- Intel 18 Error: "simd pragma has been deprecated" [\#1210](https://github.com/kokkos/kokkos/issues/1210) +- Memory leak in Kokkos::initialize [\#1194](https://github.com/kokkos/kokkos/issues/1194) +- CUDA9: compiler error with static assert template arguments [\#1190](https://github.com/kokkos/kokkos/issues/1190) +- Kokkos::Serial::is\_initialized returns always true [\#1184](https://github.com/kokkos/kokkos/issues/1184) +- Triple nested parallelism still fails on bowman [\#1093](https://github.com/kokkos/kokkos/issues/1093) +- OpenMP openmp.range on Develop Runs Forever on POWER7+ with RHEL7 and GCC4.8.5 [\#995](https://github.com/kokkos/kokkos/issues/995) +- Rendezvous performance at global scope [\#985](https://github.com/kokkos/kokkos/issues/985) + + +## [2.04.11](https://github.com/kokkos/kokkos/tree/2.04.11) (2017-10-28) +[Full Changelog](https://github.com/kokkos/kokkos/compare/2.04.04...2.04.11) + +**Implemented enhancements:** + +- Add Subview pattern. [\#648](https://github.com/kokkos/kokkos/issues/648) +- Add Kokkos "global" is\_initialized [\#1060](https://github.com/kokkos/kokkos/issues/1060) +- Add create\_mirror\_view\_and\_copy [\#1161](https://github.com/kokkos/kokkos/issues/1161) +- Add KokkosConcepts SpaceAccessibility function [\#1092](https://github.com/kokkos/kokkos/issues/1092) +- Option to Disable Initialize Warnings [\#1142](https://github.com/kokkos/kokkos/issues/1142) +- Mature task-DAG capability [\#320](https://github.com/kokkos/kokkos/issues/320) +- Promote Work DAG from experimental [\#1126](https://github.com/kokkos/kokkos/issues/1126) +- Implement new WorkGraph push/pop [\#1108](https://github.com/kokkos/kokkos/issues/1108) +- Kokkos\_ENABLE\_Cuda\_Lambda should default ON [\#1101](https://github.com/kokkos/kokkos/issues/1101) +- Add multidimensional parallel for example and improve unit test [\#1064](https://github.com/kokkos/kokkos/issues/1064) +- Fix ROCm: Performance tests not building [\#1038](https://github.com/kokkos/kokkos/issues/1038) +- Make KOKKOS\_ALIGN\_SIZE a configure-time option [\#1004](https://github.com/kokkos/kokkos/issues/1004) +- Make alignment consistent [\#809](https://github.com/kokkos/kokkos/issues/809) +- Improve subview construction on Cuda backend [\#615](https://github.com/kokkos/kokkos/issues/615) + +**Fixed bugs:** + +- Kokkos::vector fixes for application [\#1134](https://github.com/kokkos/kokkos/issues/1134) +- DynamicView non-power of two value\_type [\#1177](https://github.com/kokkos/kokkos/issues/1177) +- Memory pool bug [\#1154](https://github.com/kokkos/kokkos/issues/1154) +- Cuda launch bounds performance regression bug [\#1140](https://github.com/kokkos/kokkos/issues/1140) +- Significant performance regression in LAMMPS after updating Kokkos [\#1139](https://github.com/kokkos/kokkos/issues/1139) +- CUDA compile error [\#1128](https://github.com/kokkos/kokkos/issues/1128) +- MDRangePolicy neg idx test failure in debug mode [\#1113](https://github.com/kokkos/kokkos/issues/1113) +- subview construction on Cuda backend [\#615](https://github.com/kokkos/kokkos/issues/615) + ## [2.04.04](https://github.com/kokkos/kokkos/tree/2.04.04) (2017-09-11) [Full Changelog](https://github.com/kokkos/kokkos/compare/2.04.00...2.04.04) diff --git a/lib/kokkos/CMakeLists.txt b/lib/kokkos/CMakeLists.txt index b2771ed527..cd1f4ea981 100644 --- a/lib/kokkos/CMakeLists.txt +++ b/lib/kokkos/CMakeLists.txt @@ -1,3 +1,5 @@ +# Is this a build as part of Trilinos? + IF(COMMAND TRIBITS_PACKAGE_DECL) SET(KOKKOS_HAS_TRILINOS ON CACHE BOOL "") ELSE() @@ -5,14 +7,68 @@ ELSE() ENDIF() IF(NOT KOKKOS_HAS_TRILINOS) - cmake_minimum_required(VERSION 3.1 FATAL_ERROR) - project(Kokkos CXX) + cmake_minimum_required(VERSION 3.3 FATAL_ERROR) + + # Define Project Name if this is a standalone build + IF(NOT DEFINED ${PROJECT_NAME}) + project(Kokkos CXX) + ENDIF() + + # Basic initialization (Used in KOKKOS_SETTINGS) + set(KOKKOS_SRC_PATH ${Kokkos_SOURCE_DIR}) + set(KOKKOS_PATH ${KOKKOS_SRC_PATH}) + + #------------ COMPILER AND FEATURE CHECKS ------------------------------------ + include(${KOKKOS_SRC_PATH}/cmake/kokkos_functions.cmake) + set_kokkos_cxx_compiler() + set_kokkos_cxx_standard() + + #------------ GET OPTIONS AND KOKKOS_SETTINGS -------------------------------- + # Add Kokkos' modules to CMake's module path. + set(CMAKE_MODULE_PATH ${CMAKE_MODULE_PATH} "${Kokkos_SOURCE_DIR}/cmake/Modules/") + + set(KOKKOS_CMAKE_VERBOSE True) + include(${KOKKOS_SRC_PATH}/cmake/kokkos_options.cmake) + + include(${KOKKOS_SRC_PATH}/cmake/kokkos_settings.cmake) + + #------------ GENERATE HEADER AND SOURCE FILES ------------------------------- + execute_process( + COMMAND ${KOKKOS_SETTINGS} make -f ${KOKKOS_SRC_PATH}/cmake/Makefile.generate_cmake_settings CXX=${CMAKE_CXX_COMPILER} generate_build_settings + WORKING_DIRECTORY "${Kokkos_BINARY_DIR}" + OUTPUT_FILE ${Kokkos_BINARY_DIR}/core_src_make.out + RESULT_VARIABLE GEN_SETTINGS_RESULT + ) + if (GEN_SETTINGS_RESULT) + message(FATAL_ERROR "Kokkos settings generation failed:\n" + "${KOKKOS_SETTINGS} make -f ${KOKKOS_SRC_PATH}/cmake/Makefile.generate_cmake_settings CXX=${CMAKE_CXX_COMPILER} generate_build_settings") + endif() + include(${Kokkos_BINARY_DIR}/kokkos_generated_settings.cmake) + string(REPLACE " " ";" KOKKOS_TPL_INCLUDE_DIRS "${KOKKOS_GMAKE_TPL_INCLUDE_DIRS}") + string(REPLACE " " ";" KOKKOS_TPL_LIBRARY_DIRS "${KOKKOS_GMAKE_TPL_LIBRARY_DIRS}") + string(REPLACE " " ";" KOKKOS_TPL_LIBRARY_NAMES "${KOKKOS_GMAKE_TPL_LIBRARY_NAMES}") + list(REMOVE_ITEM KOKKOS_TPL_INCLUDE_DIRS "") + list(REMOVE_ITEM KOKKOS_TPL_LIBRARY_DIRS "") + list(REMOVE_ITEM KOKKOS_TPL_LIBRARY_NAMES "") + set_kokkos_srcs(KOKKOS_SRC ${KOKKOS_SRC}) + + #------------ NOW BUILD ------------------------------------------------------ + include(${KOKKOS_SRC_PATH}/cmake/kokkos_build.cmake) + + #------------ Add in Fake Tribits Handling to allow unit test builds- -------- + + include(${KOKKOS_SRC_PATH}/cmake/tribits.cmake) + + TRIBITS_PACKAGE_DECL(Kokkos) + + ADD_SUBDIRECTORY(core) + ADD_SUBDIRECTORY(containers) + ADD_SUBDIRECTORY(algorithms) - INCLUDE(cmake/kokkos.cmake) ELSE() #------------------------------------------------------------------------------ # -# A) Forward delcare the package so that certain options are also defined for +# A) Forward declare the package so that certain options are also defined for # subpackages # @@ -21,178 +77,28 @@ TRIBITS_PACKAGE_DECL(Kokkos) # ENABLE_SHADOWING_WARNINGS) #------------------------------------------------------------------------------ # -# B) Define the common options for Kokkos first so they can be used by -# subpackages as well. +# B) Install Kokkos' build files # +# If using the Makefile-generated files, then need to set things up. +# Here, assume that TriBITS has been run from ProjectCompilerPostConfig.cmake +# and already generated KokkosCore_config.h and kokkos_generated_settings.cmake +# in the previously define Kokkos_GEN_DIR +# We need to copy them over to the correct place and source the cmake file -# mfh 01 Aug 2016: See Issue #61: -# -# https://github.com/kokkos/kokkos/issues/61 -# -# Don't use TRIBITS_ADD_DEBUG_OPTION() here, because that defines -# HAVE_KOKKOS_DEBUG. We define KOKKOS_HAVE_DEBUG here instead, -# for compatibility with Kokkos' Makefile build system. +if(NOT KOKKOS_LEGACY_TRIBITS) + set(Kokkos_GEN_DIR ${CMAKE_BINARY_DIR}) + file(COPY "${Kokkos_GEN_DIR}/KokkosCore_config.h" + DESTINATION "${CMAKE_CURRENT_BINARY_DIR}" USE_SOURCE_PERMISSIONS) + install(FILES "${Kokkos_GEN_DIR}/KokkosCore_config.h" + DESTINATION include) + file(COPY "${Kokkos_GEN_DIR}/kokkos_generated_settings.cmake" + DESTINATION "${CMAKE_CURRENT_BINARY_DIR}" USE_SOURCE_PERMISSIONS) -TRIBITS_ADD_OPTION_AND_DEFINE( - Kokkos_ENABLE_DEBUG - KOKKOS_HAVE_DEBUG - "Enable run-time debug checks. These checks may be expensive, so they are disabled by default in a release build." - ${${PROJECT_NAME}_ENABLE_DEBUG} -) - -TRIBITS_ADD_OPTION_AND_DEFINE( - Kokkos_ENABLE_SIERRA_BUILD - KOKKOS_FOR_SIERRA - "Configure Kokkos for building within the Sierra build system." - OFF - ) - -TRIBITS_ADD_OPTION_AND_DEFINE( - Kokkos_ENABLE_Cuda - KOKKOS_HAVE_CUDA - "Enable CUDA support in Kokkos." - "${TPL_ENABLE_CUDA}" - ) - -TRIBITS_ADD_OPTION_AND_DEFINE( - Kokkos_ENABLE_Cuda_UVM - KOKKOS_USE_CUDA_UVM - "Enable CUDA Unified Virtual Memory as the default in Kokkos." - OFF - ) - -TRIBITS_ADD_OPTION_AND_DEFINE( - Kokkos_ENABLE_Cuda_RDC - KOKKOS_HAVE_CUDA_RDC - "Enable CUDA Relocatable Device Code support in Kokkos." - OFF - ) - -TRIBITS_ADD_OPTION_AND_DEFINE( - Kokkos_ENABLE_Cuda_Lambda - KOKKOS_HAVE_CUDA_LAMBDA - "Enable CUDA LAMBDA support in Kokkos." - OFF - ) - -TRIBITS_ADD_OPTION_AND_DEFINE( - Kokkos_ENABLE_Pthread - KOKKOS_HAVE_PTHREAD - "Enable Pthread support in Kokkos." - OFF - ) - -ASSERT_DEFINED(TPL_ENABLE_Pthread) -IF(Kokkos_ENABLE_Pthread AND NOT TPL_ENABLE_Pthread) - MESSAGE(FATAL_ERROR "You set Kokkos_ENABLE_Pthread=ON, but Trilinos' support for Pthread(s) is not enabled (TPL_ENABLE_Pthread=OFF). This is not allowed. Please enable Pthreads in Trilinos before attempting to enable Kokkos' support for Pthreads.") -ENDIF() -IF(NOT TPL_ENABLE_Pthread) - ADD_DEFINITIONS(-DGTEST_HAS_PTHREAD=0) -ENDIF() - -TRIBITS_ADD_OPTION_AND_DEFINE( - Kokkos_ENABLE_OpenMP - KOKKOS_HAVE_OPENMP - "Enable OpenMP support in Kokkos." - "${${PROJECT_NAME}_ENABLE_OpenMP}" - ) - -TRIBITS_ADD_OPTION_AND_DEFINE( - Kokkos_ENABLE_QTHREAD - KOKKOS_HAVE_QTHREADS - "Enable Qthreads support in Kokkos." - "${TPL_ENABLE_QTHREAD}" - ) - -# TODO: No longer an option in Kokkos. Needs to be removed. -TRIBITS_ADD_OPTION_AND_DEFINE( - Kokkos_ENABLE_CXX11 - KOKKOS_HAVE_CXX11 - "Enable C++11 support in Kokkos." - "${${PROJECT_NAME}_ENABLE_CXX11}" - ) - -TRIBITS_ADD_OPTION_AND_DEFINE( - Kokkos_ENABLE_HWLOC - KOKKOS_HAVE_HWLOC - "Enable HWLOC support in Kokkos." - "${TPL_ENABLE_HWLOC}" - ) - -# TODO: This is currently not used in Kokkos. Should it be removed? -TRIBITS_ADD_OPTION_AND_DEFINE( - Kokkos_ENABLE_MPI - KOKKOS_HAVE_MPI - "Enable MPI support in Kokkos." - "${TPL_ENABLE_MPI}" - ) - -# Set default value of Kokkos_ENABLE_Debug_Bounds_Check option -# -# CMake is case sensitive. The Kokkos_ENABLE_Debug_Bounds_Check -# option (defined below) is annoyingly not all caps, but we need to -# keep it that way for backwards compatibility. If users forget and -# try using an all-caps variable, then make it count by using the -# all-caps version as the default value of the original, not-all-caps -# option. Otherwise, the default value of this option comes from -# Kokkos_ENABLE_DEBUG (see Issue #367). - -ASSERT_DEFINED(${PACKAGE_NAME}_ENABLE_DEBUG) -IF(DEFINED Kokkos_ENABLE_DEBUG_BOUNDS_CHECK) - IF(Kokkos_ENABLE_DEBUG_BOUNDS_CHECK) - SET(Kokkos_ENABLE_Debug_Bounds_Check_DEFAULT ON) - ELSE() - SET(Kokkos_ENABLE_Debug_Bounds_Check_DEFAULT "${${PACKAGE_NAME}_ENABLE_DEBUG}") - ENDIF() -ELSE() - SET(Kokkos_ENABLE_Debug_Bounds_Check_DEFAULT "${${PACKAGE_NAME}_ENABLE_DEBUG}") -ENDIF() -ASSERT_DEFINED(Kokkos_ENABLE_Debug_Bounds_Check_DEFAULT) - -TRIBITS_ADD_OPTION_AND_DEFINE( - Kokkos_ENABLE_Debug_Bounds_Check - KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK - "Enable Kokkos::View run-time bounds checking." - "${Kokkos_ENABLE_Debug_Bounds_Check_DEFAULT}" - ) - -TRIBITS_ADD_OPTION_AND_DEFINE( - Kokkos_ENABLE_Debug_DualView_Modify_Check - KOKKOS_ENABLE_DEBUG_DUALVIEW_MODIFY_CHECK - "Enable abort when Kokkos::DualView modified on host and device without sync." - "${Kokkos_ENABLE_DEBUG}" - ) - -TRIBITS_ADD_OPTION_AND_DEFINE( - Kokkos_ENABLE_Profiling - KOKKOS_ENABLE_PROFILING - "Enable KokkosP profiling support for kernel data collections." - "${TPL_ENABLE_DLlib}" - ) - -TRIBITS_ADD_OPTION_AND_DEFINE( - Kokkos_ENABLE_Profiling_Load_Print - KOKKOS_ENABLE_PROFILING_LOAD_PRINT - "Print to standard output which profiling library was loaded." - OFF - ) - -# placeholder for future device... -TRIBITS_ADD_OPTION_AND_DEFINE( - Kokkos_ENABLE_Winthread - KOKKOS_HAVE_WINTHREAD - "Enable Winthread support in Kokkos." - "${TPL_ENABLE_Winthread}" - ) - -# TODO: No longer an option in Kokkos. Needs to be removed. -# use new/old View -TRIBITS_ADD_OPTION_AND_DEFINE( - Kokkos_USING_DEPRECATED_VIEW - KOKKOS_USING_DEPRECATED_VIEW - "Choose whether to use the old, deprecated Kokkos::View" - OFF - ) + include(${CMAKE_CURRENT_BINARY_DIR}/kokkos_generated_settings.cmake) + # Sources come from makefile-generated kokkos_generated_settings.cmake file + # Enable using the individual sources if needed + set_kokkos_srcs(KOKKOS_SRC ${KOKKOS_SRC}) +endif () #------------------------------------------------------------------------------ @@ -226,10 +132,6 @@ TRIBITS_PACKAGE_DEF() TRIBITS_EXCLUDE_AUTOTOOLS_FILES() -TRIBITS_EXCLUDE_FILES( - classic/doc - classic/LinAlg/doc/CrsRefactorNotesMay2012 - ) - TRIBITS_PACKAGE_POSTPROCESS() + ENDIF() diff --git a/lib/kokkos/Copyright.txt b/lib/kokkos/Copyright.txt index 05980758fa..50b76995af 100644 --- a/lib/kokkos/Copyright.txt +++ b/lib/kokkos/Copyright.txt @@ -34,7 +34,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER diff --git a/lib/kokkos/HOW_TO_SNAPSHOT b/lib/kokkos/HOW_TO_SNAPSHOT index 46bfb4167f..ad3f78efb4 100644 --- a/lib/kokkos/HOW_TO_SNAPSHOT +++ b/lib/kokkos/HOW_TO_SNAPSHOT @@ -19,7 +19,7 @@ snapshot Kokkos from github.com/kokkos to Trilinos. 3) Snapshot the current commit in the Kokkos clone into the Trilinos clone. This overwrites ${TRILINOS}/packages/kokkos with the content of ${KOKKOS}: - ${KOKKOS}/config/snapshot.py --verbose ${KOKKOS} ${TRILINOS}/packages + ${KOKKOS}/scripts/snapshot.py --verbose ${KOKKOS} ${TRILINOS}/packages 4) Verify the snapshot commit happened as expected cd ${TRILINOS}/packages/kokkos diff --git a/lib/kokkos/LICENSE b/lib/kokkos/LICENSE index 7341a699d6..c68a8a2a9f 100644 --- a/lib/kokkos/LICENSE +++ b/lib/kokkos/LICENSE @@ -36,7 +36,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER diff --git a/lib/kokkos/Makefile.kokkos b/lib/kokkos/Makefile.kokkos index 4641232a1f..a7bb63f190 100644 --- a/lib/kokkos/Makefile.kokkos +++ b/lib/kokkos/Makefile.kokkos @@ -9,8 +9,8 @@ KOKKOS_DEVICES ?= "OpenMP" #KOKKOS_DEVICES ?= "Pthreads" # Options: # Intel: KNC,KNL,SNB,HSW,BDW,SKX -# NVIDIA: Kepler,Kepler30,Kepler32,Kepler35,Kepler37,Maxwell,Maxwell50,Maxwell52,Maxwell53,Pascal60,Pascal61 -# ARM: ARMv80,ARMv81,ARMv8-ThunderX +# NVIDIA: Kepler,Kepler30,Kepler32,Kepler35,Kepler37,Maxwell,Maxwell50,Maxwell52,Maxwell53,Pascal60,Pascal61,Volta70,Volta72 +# ARM: ARMv80,ARMv81,ARMv8-ThunderX,ARMv8-TX2 # IBM: BGQ,Power7,Power8,Power9 # AMD-GPUS: Kaveri,Carrizo,Fiji,Vega # AMD-CPUS: AMDAVX,Ryzen,Epyc @@ -21,40 +21,47 @@ KOKKOS_DEBUG ?= "no" KOKKOS_USE_TPLS ?= "" # Options: c++11,c++1z KOKKOS_CXX_STANDARD ?= "c++11" -# Options: aggressive_vectorization,disable_profiling +# Options: aggressive_vectorization,disable_profiling,disable_deprecated_code KOKKOS_OPTIONS ?= "" # Default settings specific options. # Options: force_uvm,use_ldg,rdc,enable_lambda KOKKOS_CUDA_OPTIONS ?= "enable_lambda" +# Return a 1 if a string contains a substring and 0 if not +# Note the search string should be without '"' +# Example: $(call kokkos_has_string,"hwloc,librt",hwloc) +# Will return a 1 +kokkos_has_string=$(if $(findstring $2,$1),1,0) + # Check for general settings. -KOKKOS_INTERNAL_ENABLE_DEBUG := $(strip $(shell echo $(KOKKOS_DEBUG) | grep "yes" | wc -l)) -KOKKOS_INTERNAL_ENABLE_CXX11 := $(strip $(shell echo $(KOKKOS_CXX_STANDARD) | grep "c++11" | wc -l)) -KOKKOS_INTERNAL_ENABLE_CXX1Z := $(strip $(shell echo $(KOKKOS_CXX_STANDARD) | grep "c++1z" | wc -l)) +KOKKOS_INTERNAL_ENABLE_DEBUG := $(call kokkos_has_string,$(KOKKOS_DEBUG),yes) +KOKKOS_INTERNAL_ENABLE_CXX11 := $(call kokkos_has_string,$(KOKKOS_CXX_STANDARD),c++11) +KOKKOS_INTERNAL_ENABLE_CXX1Z := $(call kokkos_has_string,$(KOKKOS_CXX_STANDARD),c++1z) # Check for external libraries. -KOKKOS_INTERNAL_USE_HWLOC := $(strip $(shell echo $(KOKKOS_USE_TPLS) | grep "hwloc" | wc -l)) -KOKKOS_INTERNAL_USE_LIBRT := $(strip $(shell echo $(KOKKOS_USE_TPLS) | grep "librt" | wc -l)) -KOKKOS_INTERNAL_USE_MEMKIND := $(strip $(shell echo $(KOKKOS_USE_TPLS) | grep "experimental_memkind" | wc -l)) +KOKKOS_INTERNAL_USE_HWLOC := $(call kokkos_has_string,$(KOKKOS_USE_TPLS),hwloc) +KOKKOS_INTERNAL_USE_LIBRT := $(call kokkos_has_string,$(KOKKOS_USE_TPLS),librt) +KOKKOS_INTERNAL_USE_MEMKIND := $(call kokkos_has_string,$(KOKKOS_USE_TPLS),experimental_memkind) # Check for advanced settings. -KOKKOS_INTERNAL_ENABLE_COMPILER_WARNINGS := $(strip $(shell echo $(KOKKOS_OPTIONS) | grep "compiler_warnings" | wc -l)) -KOKKOS_INTERNAL_OPT_RANGE_AGGRESSIVE_VECTORIZATION := $(strip $(shell echo $(KOKKOS_OPTIONS) | grep "aggressive_vectorization" | wc -l)) -KOKKOS_INTERNAL_DISABLE_PROFILING := $(strip $(shell echo $(KOKKOS_OPTIONS) | grep "disable_profiling" | wc -l)) -KOKKOS_INTERNAL_DISABLE_DUALVIEW_MODIFY_CHECK := $(strip $(shell echo $(KOKKOS_OPTIONS) | grep "disable_dualview_modify_check" | wc -l)) -KOKKOS_INTERNAL_ENABLE_PROFILING_LOAD_PRINT := $(strip $(shell echo $(KOKKOS_OPTIONS) | grep "enable_profile_load_print" | wc -l)) -KOKKOS_INTERNAL_CUDA_USE_LDG := $(strip $(shell echo $(KOKKOS_CUDA_OPTIONS) | grep "use_ldg" | wc -l)) -KOKKOS_INTERNAL_CUDA_USE_UVM := $(strip $(shell echo $(KOKKOS_CUDA_OPTIONS) | grep "force_uvm" | wc -l)) -KOKKOS_INTERNAL_CUDA_USE_RELOC := $(strip $(shell echo $(KOKKOS_CUDA_OPTIONS) | grep "rdc" | wc -l)) -KOKKOS_INTERNAL_CUDA_USE_LAMBDA := $(strip $(shell echo $(KOKKOS_CUDA_OPTIONS) | grep "enable_lambda" | wc -l)) +KOKKOS_INTERNAL_ENABLE_COMPILER_WARNINGS := $(call kokkos_has_string,$(KOKKOS_OPTIONS),compiler_warnings) +KOKKOS_INTERNAL_OPT_RANGE_AGGRESSIVE_VECTORIZATION := $(call kokkos_has_string,$(KOKKOS_OPTIONS),aggressive_vectorization) +KOKKOS_INTERNAL_DISABLE_PROFILING := $(call kokkos_has_string,$(KOKKOS_OPTIONS),disable_profiling) +KOKKOS_INTERNAL_DISABLE_DEPRECATED_CODE := $(call kokkos_has_string,$(KOKKOS_OPTIONS),disable_deprecated_code) +KOKKOS_INTERNAL_DISABLE_DUALVIEW_MODIFY_CHECK := $(call kokkos_has_string,$(KOKKOS_OPTIONS),disable_dualview_modify_check) +KOKKOS_INTERNAL_ENABLE_PROFILING_LOAD_PRINT := $(call kokkos_has_string,$(KOKKOS_OPTIONS),enable_profile_load_print) +KOKKOS_INTERNAL_CUDA_USE_LDG := $(call kokkos_has_string,$(KOKKOS_CUDA_OPTIONS),use_ldg) +KOKKOS_INTERNAL_CUDA_USE_UVM := $(call kokkos_has_string,$(KOKKOS_CUDA_OPTIONS),force_uvm) +KOKKOS_INTERNAL_CUDA_USE_RELOC := $(call kokkos_has_string,$(KOKKOS_CUDA_OPTIONS),rdc) +KOKKOS_INTERNAL_CUDA_USE_LAMBDA := $(call kokkos_has_string,$(KOKKOS_CUDA_OPTIONS),enable_lambda) # Check for Kokkos Host Execution Spaces one of which must be on. -KOKKOS_INTERNAL_USE_OPENMP := $(strip $(shell echo $(subst OpenMPTarget,,$(KOKKOS_DEVICES)) | grep OpenMP | wc -l)) -KOKKOS_INTERNAL_USE_PTHREADS := $(strip $(shell echo $(KOKKOS_DEVICES) | grep Pthread | wc -l)) -KOKKOS_INTERNAL_USE_QTHREADS := $(strip $(shell echo $(KOKKOS_DEVICES) | grep Qthreads | wc -l)) -KOKKOS_INTERNAL_USE_SERIAL := $(strip $(shell echo $(KOKKOS_DEVICES) | grep Serial | wc -l)) +KOKKOS_INTERNAL_USE_OPENMP := $(call kokkos_has_string,$(subst OpenMPTarget,,$(KOKKOS_DEVICES)),OpenMP) +KOKKOS_INTERNAL_USE_PTHREADS := $(call kokkos_has_string,$(KOKKOS_DEVICES),Pthread) +KOKKOS_INTERNAL_USE_QTHREADS := $(call kokkos_has_string,$(KOKKOS_DEVICES),Qthreads) +KOKKOS_INTERNAL_USE_SERIAL := $(call kokkos_has_string,$(KOKKOS_DEVICES),Serial) ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 0) ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 0) @@ -65,9 +72,9 @@ ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 0) endif # Check for other Execution Spaces. -KOKKOS_INTERNAL_USE_CUDA := $(strip $(shell echo $(KOKKOS_DEVICES) | grep Cuda | wc -l)) -KOKKOS_INTERNAL_USE_ROCM := $(strip $(shell echo $(KOKKOS_DEVICES) | grep ROCm | wc -l)) -KOKKOS_INTERNAL_USE_OPENMPTARGET := $(strip $(shell echo $(KOKKOS_DEVICES) | grep OpenMPTarget | wc -l)) +KOKKOS_INTERNAL_USE_CUDA := $(call kokkos_has_string,$(KOKKOS_DEVICES),Cuda) +KOKKOS_INTERNAL_USE_ROCM := $(call kokkos_has_string,$(KOKKOS_DEVICES),ROCm) +KOKKOS_INTERNAL_USE_OPENMPTARGET := $(call kokkos_has_string,$(KOKKOS_DEVICES),OpenMPTarget) ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) KOKKOS_INTERNAL_NVCC_PATH := $(shell which nvcc) @@ -77,25 +84,20 @@ endif # Check OS. KOKKOS_OS := $(strip $(shell uname -s)) -KOKKOS_INTERNAL_OS_CYGWIN := $(strip $(shell uname -s | grep CYGWIN | wc -l)) -KOKKOS_INTERNAL_OS_LINUX := $(strip $(shell uname -s | grep Linux | wc -l)) -KOKKOS_INTERNAL_OS_DARWIN := $(strip $(shell uname -s | grep Darwin | wc -l)) +KOKKOS_INTERNAL_OS_CYGWIN := $(call kokkos_has_string,$(KOKKOS_OS),CYGWIN) +KOKKOS_INTERNAL_OS_LINUX := $(call kokkos_has_string,$(KOKKOS_OS),Linux) +KOKKOS_INTERNAL_OS_DARWIN := $(call kokkos_has_string,$(KOKKOS_OS),Darwin) # Check compiler. -KOKKOS_INTERNAL_COMPILER_INTEL := $(strip $(shell $(CXX) --version 2>&1 | grep "Intel Corporation" | wc -l)) -KOKKOS_INTERNAL_COMPILER_PGI := $(strip $(shell $(CXX) --version 2>&1 | grep PGI | wc -l)) +KOKKOS_CXX_VERSION := $(strip $(shell $(CXX) --version 2>&1)) +KOKKOS_INTERNAL_COMPILER_INTEL := $(call kokkos_has_string,$(KOKKOS_CXX_VERSION),Intel Corporation) +KOKKOS_INTERNAL_COMPILER_PGI := $(call kokkos_has_string,$(KOKKOS_CXX_VERSION),PGI) KOKKOS_INTERNAL_COMPILER_XL := $(strip $(shell $(CXX) -qversion 2>&1 | grep XL | wc -l)) KOKKOS_INTERNAL_COMPILER_CRAY := $(strip $(shell $(CXX) -craype-verbose 2>&1 | grep "CC-" | wc -l)) -KOKKOS_INTERNAL_COMPILER_NVCC := $(strip $(shell $(CXX) --version 2>&1 | grep nvcc | wc -l)) -ifneq ($(OMPI_CXX),) - KOKKOS_INTERNAL_COMPILER_NVCC := $(strip $(shell $(OMPI_CXX) --version 2>&1 | grep nvcc | wc -l)) -endif -ifneq ($(MPICH_CXX),) - KOKKOS_INTERNAL_COMPILER_NVCC := $(strip $(shell $(MPICH_CXX) --version 2>&1 | grep nvcc | wc -l)) -endif -KOKKOS_INTERNAL_COMPILER_CLANG := $(strip $(shell $(CXX) --version 2>&1 | grep clang | wc -l)) -KOKKOS_INTERNAL_COMPILER_APPLE_CLANG := $(strip $(shell $(CXX) --version 2>&1 | grep "apple-darwin" | wc -l)) -KOKKOS_INTERNAL_COMPILER_HCC := $(strip $(shell $(CXX) --version 2>&1 | grep HCC | wc -l)) +KOKKOS_INTERNAL_COMPILER_NVCC := $(strip $(shell export OMPI_CXX=$(OMPI_CXX); export MPICH_CXX=$(MPICH_CXX); $(CXX) --version 2>&1 | grep nvcc | wc -l)) +KOKKOS_INTERNAL_COMPILER_CLANG := $(call kokkos_has_string,$(KOKKOS_CXX_VERSION),clang) +KOKKOS_INTERNAL_COMPILER_APPLE_CLANG := $(call kokkos_has_string,$(KOKKOS_CXX_VERSION),apple-darwin) +KOKKOS_INTERNAL_COMPILER_HCC := $(call kokkos_has_string,$(KOKKOS_CXX_VERSION),HCC) ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 2) KOKKOS_INTERNAL_COMPILER_CLANG = 1 @@ -209,47 +211,54 @@ endif # Check for Kokkos Architecture settings. # Intel based. -KOKKOS_INTERNAL_USE_ARCH_KNC := $(strip $(shell echo $(KOKKOS_ARCH) | grep KNC | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_WSM := $(strip $(shell echo $(KOKKOS_ARCH) | grep WSM | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_SNB := $(strip $(shell echo $(KOKKOS_ARCH) | grep SNB | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_HSW := $(strip $(shell echo $(KOKKOS_ARCH) | grep HSW | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_BDW := $(strip $(shell echo $(KOKKOS_ARCH) | grep BDW | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_SKX := $(strip $(shell echo $(KOKKOS_ARCH) | grep SKX | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_KNL := $(strip $(shell echo $(KOKKOS_ARCH) | grep KNL | wc -l)) +KOKKOS_INTERNAL_USE_ARCH_KNC := $(call kokkos_has_string,$(KOKKOS_ARCH),KNC) +KOKKOS_INTERNAL_USE_ARCH_WSM := $(call kokkos_has_string,$(KOKKOS_ARCH),WSM) +KOKKOS_INTERNAL_USE_ARCH_SNB := $(call kokkos_has_string,$(KOKKOS_ARCH),SNB) +KOKKOS_INTERNAL_USE_ARCH_HSW := $(call kokkos_has_string,$(KOKKOS_ARCH),HSW) +KOKKOS_INTERNAL_USE_ARCH_BDW := $(call kokkos_has_string,$(KOKKOS_ARCH),BDW) +KOKKOS_INTERNAL_USE_ARCH_SKX := $(call kokkos_has_string,$(KOKKOS_ARCH),SKX) +KOKKOS_INTERNAL_USE_ARCH_KNL := $(call kokkos_has_string,$(KOKKOS_ARCH),KNL) # NVIDIA based. NVCC_WRAPPER := $(KOKKOS_PATH)/bin/nvcc_wrapper -KOKKOS_INTERNAL_USE_ARCH_KEPLER30 := $(strip $(shell echo $(KOKKOS_ARCH) | grep Kepler30 | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_KEPLER32 := $(strip $(shell echo $(KOKKOS_ARCH) | grep Kepler32 | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_KEPLER35 := $(strip $(shell echo $(KOKKOS_ARCH) | grep Kepler35 | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_KEPLER37 := $(strip $(shell echo $(KOKKOS_ARCH) | grep Kepler37 | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_MAXWELL50 := $(strip $(shell echo $(KOKKOS_ARCH) | grep Maxwell50 | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_MAXWELL52 := $(strip $(shell echo $(KOKKOS_ARCH) | grep Maxwell52 | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_MAXWELL53 := $(strip $(shell echo $(KOKKOS_ARCH) | grep Maxwell53 | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_PASCAL61 := $(strip $(shell echo $(KOKKOS_ARCH) | grep Pascal61 | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_PASCAL60 := $(strip $(shell echo $(KOKKOS_ARCH) | grep Pascal60 | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_NVIDIA := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_KEPLER30) \ - + $(KOKKOS_INTERNAL_USE_ARCH_KEPLER32) \ - + $(KOKKOS_INTERNAL_USE_ARCH_KEPLER35) \ - + $(KOKKOS_INTERNAL_USE_ARCH_KEPLER37) \ - + $(KOKKOS_INTERNAL_USE_ARCH_PASCAL61) \ - + $(KOKKOS_INTERNAL_USE_ARCH_PASCAL60) \ - + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL50) \ - + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL52) \ - + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL53) | bc)) +KOKKOS_INTERNAL_USE_ARCH_KEPLER30 := $(call kokkos_has_string,$(KOKKOS_ARCH),Kepler30) +KOKKOS_INTERNAL_USE_ARCH_KEPLER32 := $(call kokkos_has_string,$(KOKKOS_ARCH),Kepler32) +KOKKOS_INTERNAL_USE_ARCH_KEPLER35 := $(call kokkos_has_string,$(KOKKOS_ARCH),Kepler35) +KOKKOS_INTERNAL_USE_ARCH_KEPLER37 := $(call kokkos_has_string,$(KOKKOS_ARCH),Kepler37) +KOKKOS_INTERNAL_USE_ARCH_MAXWELL50 := $(call kokkos_has_string,$(KOKKOS_ARCH),Maxwell50) +KOKKOS_INTERNAL_USE_ARCH_MAXWELL52 := $(call kokkos_has_string,$(KOKKOS_ARCH),Maxwell52) +KOKKOS_INTERNAL_USE_ARCH_MAXWELL53 := $(call kokkos_has_string,$(KOKKOS_ARCH),Maxwell53) +KOKKOS_INTERNAL_USE_ARCH_PASCAL61 := $(call kokkos_has_string,$(KOKKOS_ARCH),Pascal61) +KOKKOS_INTERNAL_USE_ARCH_PASCAL60 := $(call kokkos_has_string,$(KOKKOS_ARCH),Pascal60) +KOKKOS_INTERNAL_USE_ARCH_VOLTA70 := $(call kokkos_has_string,$(KOKKOS_ARCH),Volta70) +KOKKOS_INTERNAL_USE_ARCH_VOLTA72 := $(call kokkos_has_string,$(KOKKOS_ARCH),Volta72) +KOKKOS_INTERNAL_USE_ARCH_NVIDIA := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_KEPLER30) \ + + $(KOKKOS_INTERNAL_USE_ARCH_KEPLER32) \ + + $(KOKKOS_INTERNAL_USE_ARCH_KEPLER35) \ + + $(KOKKOS_INTERNAL_USE_ARCH_KEPLER37) \ + + $(KOKKOS_INTERNAL_USE_ARCH_PASCAL61) \ + + $(KOKKOS_INTERNAL_USE_ARCH_PASCAL60) \ + + $(KOKKOS_INTERNAL_USE_ARCH_VOLTA70) \ + + $(KOKKOS_INTERNAL_USE_ARCH_VOLTA72) \ + + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL50) \ + + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL52) \ + + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL53)) +#SEK: This seems like a bug to me ifeq ($(KOKKOS_INTERNAL_USE_ARCH_NVIDIA), 0) - KOKKOS_INTERNAL_USE_ARCH_MAXWELL50 := $(strip $(shell echo $(KOKKOS_ARCH) | grep Maxwell | wc -l)) - KOKKOS_INTERNAL_USE_ARCH_KEPLER35 := $(strip $(shell echo $(KOKKOS_ARCH) | grep Kepler | wc -l)) - KOKKOS_INTERNAL_USE_ARCH_NVIDIA := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_KEPLER30) \ - + $(KOKKOS_INTERNAL_USE_ARCH_KEPLER32) \ - + $(KOKKOS_INTERNAL_USE_ARCH_KEPLER35) \ - + $(KOKKOS_INTERNAL_USE_ARCH_KEPLER37) \ - + $(KOKKOS_INTERNAL_USE_ARCH_PASCAL61) \ - + $(KOKKOS_INTERNAL_USE_ARCH_PASCAL60) \ - + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL50) \ - + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL52) \ - + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL53) | bc)) + KOKKOS_INTERNAL_USE_ARCH_MAXWELL50 := $(call kokkos_has_string,$(KOKKOS_ARCH),Maxwell) + KOKKOS_INTERNAL_USE_ARCH_KEPLER35 := $(call kokkos_has_string,$(KOKKOS_ARCH),Kepler) + KOKKOS_INTERNAL_USE_ARCH_NVIDIA := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_KEPLER30) \ + + $(KOKKOS_INTERNAL_USE_ARCH_KEPLER32) \ + + $(KOKKOS_INTERNAL_USE_ARCH_KEPLER35) \ + + $(KOKKOS_INTERNAL_USE_ARCH_KEPLER37) \ + + $(KOKKOS_INTERNAL_USE_ARCH_PASCAL61) \ + + $(KOKKOS_INTERNAL_USE_ARCH_PASCAL60) \ + + $(KOKKOS_INTERNAL_USE_ARCH_VOLTA70) \ + + $(KOKKOS_INTERNAL_USE_ARCH_VOLTA72) \ + + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL50) \ + + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL52) \ + + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL53)) endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_NVIDIA), 1) @@ -262,43 +271,44 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_NVIDIA), 1) endif endif # ARM based. -KOKKOS_INTERNAL_USE_ARCH_ARMV80 := $(strip $(shell echo $(KOKKOS_ARCH) | grep ARMv80 | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_ARMV81 := $(strip $(shell echo $(KOKKOS_ARCH) | grep ARMv81 | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_ARMV8_THUNDERX := $(strip $(shell echo $(KOKKOS_ARCH) | grep ARMv8-ThunderX | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_ARM := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_ARMV80)+$(KOKKOS_INTERNAL_USE_ARCH_ARMV81)+$(KOKKOS_INTERNAL_USE_ARCH_ARMV8_THUNDERX) | bc)) +KOKKOS_INTERNAL_USE_ARCH_ARMV80 := $(call kokkos_has_string,$(KOKKOS_ARCH),ARMv80) +KOKKOS_INTERNAL_USE_ARCH_ARMV81 := $(call kokkos_has_string,$(KOKKOS_ARCH),ARMv81) +KOKKOS_INTERNAL_USE_ARCH_ARMV8_THUNDERX := $(call kokkos_has_string,$(KOKKOS_ARCH),ARMv8-ThunderX) +KOKKOS_INTERNAL_USE_ARCH_ARMV8_THUNDERX2 := $(call kokkos_has_string,$(KOKKOS_ARCH),ARMv8-TX2) +KOKKOS_INTERNAL_USE_ARCH_ARM := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_ARMV80)+$(KOKKOS_INTERNAL_USE_ARCH_ARMV81)+$(KOKKOS_INTERNAL_USE_ARCH_ARMV8_THUNDERX)+$(KOKKOS_INTERNAL_USE_ARCH_ARMV8_THUNDERX2) | bc)) # IBM based. -KOKKOS_INTERNAL_USE_ARCH_BGQ := $(strip $(shell echo $(KOKKOS_ARCH) | grep BGQ | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_POWER7 := $(strip $(shell echo $(KOKKOS_ARCH) | grep Power7 | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_POWER8 := $(strip $(shell echo $(KOKKOS_ARCH) | grep Power8 | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_POWER9 := $(strip $(shell echo $(KOKKOS_ARCH) | grep Power9 | wc -l)) +KOKKOS_INTERNAL_USE_ARCH_BGQ := $(call kokkos_has_string,$(KOKKOS_ARCH),BGQ) +KOKKOS_INTERNAL_USE_ARCH_POWER7 := $(call kokkos_has_string,$(KOKKOS_ARCH),Power7) +KOKKOS_INTERNAL_USE_ARCH_POWER8 := $(call kokkos_has_string,$(KOKKOS_ARCH),Power8) +KOKKOS_INTERNAL_USE_ARCH_POWER9 := $(call kokkos_has_string,$(KOKKOS_ARCH),Power9) KOKKOS_INTERNAL_USE_ARCH_IBM := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_BGQ)+$(KOKKOS_INTERNAL_USE_ARCH_POWER7)+$(KOKKOS_INTERNAL_USE_ARCH_POWER8)+$(KOKKOS_INTERNAL_USE_ARCH_POWER9) | bc)) # AMD based. -KOKKOS_INTERNAL_USE_ARCH_AMDAVX := $(strip $(shell echo $(KOKKOS_ARCH) | grep AMDAVX | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_RYZEN := $(strip $(shell echo $(KOKKOS_ARCH) | grep Ryzen | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_EPYC := $(strip $(shell echo $(KOKKOS_ARCH) | grep Epyc | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_KAVERI := $(strip $(shell echo $(KOKKOS_ARCH) | grep Kaveri | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_CARRIZO := $(strip $(shell echo $(KOKKOS_ARCH) | grep Carrizo | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_FIJI := $(strip $(shell echo $(KOKKOS_ARCH) | grep Fiji | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_VEGA := $(strip $(shell echo $(KOKKOS_ARCH) | grep Vega | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_GFX901 := $(strip $(shell echo $(KOKKOS_ARCH) | grep gfx901 | wc -l)) +KOKKOS_INTERNAL_USE_ARCH_AMDAVX := $(call kokkos_has_string,$(KOKKOS_ARCH),AMDAVX) +KOKKOS_INTERNAL_USE_ARCH_RYZEN := $(call kokkos_has_string,$(KOKKOS_ARCH),Ryzen) +KOKKOS_INTERNAL_USE_ARCH_EPYC := $(call kokkos_has_string,$(KOKKOS_ARCH),Epyc) +KOKKOS_INTERNAL_USE_ARCH_KAVERI := $(call kokkos_has_string,$(KOKKOS_ARCH),Kaveri) +KOKKOS_INTERNAL_USE_ARCH_CARRIZO := $(call kokkos_has_string,$(KOKKOS_ARCH),Carrizo) +KOKKOS_INTERNAL_USE_ARCH_FIJI := $(call kokkos_has_string,$(KOKKOS_ARCH),Fiji) +KOKKOS_INTERNAL_USE_ARCH_VEGA := $(call kokkos_has_string,$(KOKKOS_ARCH),Vega) +KOKKOS_INTERNAL_USE_ARCH_GFX901 := $(call kokkos_has_string,$(KOKKOS_ARCH),gfx901) # Any AVX? -KOKKOS_INTERNAL_USE_ARCH_SSE42 := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_WSM) | bc )) -KOKKOS_INTERNAL_USE_ARCH_AVX := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_SNB)+$(KOKKOS_INTERNAL_USE_ARCH_AMDAVX) | bc )) -KOKKOS_INTERNAL_USE_ARCH_AVX2 := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_HSW)+$(KOKKOS_INTERNAL_USE_ARCH_BDW) | bc )) -KOKKOS_INTERNAL_USE_ARCH_AVX512MIC := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_KNL) | bc )) -KOKKOS_INTERNAL_USE_ARCH_AVX512XEON := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_SKX) | bc )) +KOKKOS_INTERNAL_USE_ARCH_SSE42 := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_WSM)) +KOKKOS_INTERNAL_USE_ARCH_AVX := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_SNB) + $(KOKKOS_INTERNAL_USE_ARCH_AMDAVX)) +KOKKOS_INTERNAL_USE_ARCH_AVX2 := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_HSW) + $(KOKKOS_INTERNAL_USE_ARCH_BDW)) +KOKKOS_INTERNAL_USE_ARCH_AVX512MIC := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_KNL)) +KOKKOS_INTERNAL_USE_ARCH_AVX512XEON := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_SKX)) # Decide what ISA level we are able to support. -KOKKOS_INTERNAL_USE_ISA_X86_64 := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_WSM)+$(KOKKOS_INTERNAL_USE_ARCH_SNB)+$(KOKKOS_INTERNAL_USE_ARCH_HSW)+$(KOKKOS_INTERNAL_USE_ARCH_BDW)+$(KOKKOS_INTERNAL_USE_ARCH_KNL)+$(KOKKOS_INTERNAL_USE_ARCH_SKX) | bc )) -KOKKOS_INTERNAL_USE_ISA_KNC := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_KNC) | bc )) -KOKKOS_INTERNAL_USE_ISA_POWERPCLE := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_POWER8)+$(KOKKOS_INTERNAL_USE_ARCH_POWER9) | bc )) -KOKKOS_INTERNAL_USE_ISA_POWERPCBE := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_POWER7) | bc )) +KOKKOS_INTERNAL_USE_ISA_X86_64 := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_WSM) + $(KOKKOS_INTERNAL_USE_ARCH_SNB) + $(KOKKOS_INTERNAL_USE_ARCH_HSW) + $(KOKKOS_INTERNAL_USE_ARCH_BDW) + $(KOKKOS_INTERNAL_USE_ARCH_KNL) + $(KOKKOS_INTERNAL_USE_ARCH_SKX)) +KOKKOS_INTERNAL_USE_ISA_KNC := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_KNC)) +KOKKOS_INTERNAL_USE_ISA_POWERPCLE := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_POWER8) + $(KOKKOS_INTERNAL_USE_ARCH_POWER9)) +KOKKOS_INTERNAL_USE_ISA_POWERPCBE := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_POWER7)) # Decide whether we can support transactional memory -KOKKOS_INTERNAL_USE_TM := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_BDW)+$(KOKKOS_INTERNAL_USE_ARCH_SKX) | bc )) +KOKKOS_INTERNAL_USE_TM := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_BDW) + $(KOKKOS_INTERNAL_USE_ARCH_SKX)) # Incompatible flags? KOKKOS_INTERNAL_USE_ARCH_MULTIHOST := $(strip $(shell echo "$(KOKKOS_INTERNAL_USE_ARCH_SSE42)+$(KOKKOS_INTERNAL_USE_ARCH_AVX)+$(KOKKOS_INTERNAL_USE_ARCH_AVX2)+$(KOKKOS_INTERNAL_USE_ARCH_AVX512MIC)+$(KOKKOS_INTERNAL_USE_ARCH_AVX512XEON)+$(KOKKOS_INTERNAL_USE_ARCH_KNC)+$(KOKKOS_INTERNAL_USE_ARCH_IBM)+$(KOKKOS_INTERNAL_USE_ARCH_ARM)>1" | bc )) @@ -314,100 +324,111 @@ endif # Generating the list of Flags. KOKKOS_CPPFLAGS = -I./ -I$(KOKKOS_PATH)/core/src -I$(KOKKOS_PATH)/containers/src -I$(KOKKOS_PATH)/algorithms/src +KOKKOS_TPL_INCLUDE_DIRS = +KOKKOS_TPL_LIBRARY_DIRS = +KOKKOS_TPL_LIBRARY_NAMES = KOKKOS_CXXFLAGS = ifeq ($(KOKKOS_INTERNAL_ENABLE_COMPILER_WARNINGS), 1) KOKKOS_CXXFLAGS += $(KOKKOS_INTERNAL_COMPILER_WARNINGS) endif -KOKKOS_LIBS = -lkokkos -ldl +KOKKOS_LIBS = -ldl +KOKKOS_TPL_LIBRARY_NAMES += dl KOKKOS_LDFLAGS = -L$(shell pwd) +KOKKOS_LINK_FLAGS = KOKKOS_SRC = KOKKOS_HEADERS = # Generating the KokkosCore_config.h file. +KOKKOS_INTERNAL_CONFIG_TMP=KokkosCore_config.tmp +KOKKOS_CONFIG_HEADER=KokkosCore_config.h +# Functions for generating config header file +kokkos_append_header = $(shell echo $1 >> $(KOKKOS_INTERNAL_CONFIG_TMP)) + +# Do not append first line tmp := $(shell echo "/* ---------------------------------------------" > KokkosCore_config.tmp) -tmp := $(shell echo "Makefile constructed configuration:" >> KokkosCore_config.tmp) -tmp := $(shell date >> KokkosCore_config.tmp) -tmp := $(shell echo "----------------------------------------------*/" >> KokkosCore_config.tmp) +tmp := $(call kokkos_append_header,"Makefile constructed configuration:") +tmp := $(call kokkos_append_header,"$(shell date)") +tmp := $(call kokkos_append_header,"----------------------------------------------*/") -tmp := $(shell echo '\#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)' >> KokkosCore_config.tmp) -tmp := $(shell echo '\#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."' >> KokkosCore_config.tmp) -tmp := $(shell echo '\#else' >> KokkosCore_config.tmp) -tmp := $(shell echo '\#define KOKKOS_CORE_CONFIG_H' >> KokkosCore_config.tmp) -tmp := $(shell echo '\#endif' >> KokkosCore_config.tmp) - -tmp := $(shell echo "/* Execution Spaces */" >> KokkosCore_config.tmp) +tmp := $(call kokkos_append_header,'\#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)') +tmp := $(call kokkos_append_header,'\#error "Do not include $(KOKKOS_CONFIG_HEADER) directly; include Kokkos_Macros.hpp instead."') +tmp := $(call kokkos_append_header,'\#else') +tmp := $(call kokkos_append_header,'\#define KOKKOS_CORE_CONFIG_H') +tmp := $(call kokkos_append_header,'\#endif') + +tmp := $(call kokkos_append_header,"/* Execution Spaces */") ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) - tmp := $(shell echo "\#define KOKKOS_HAVE_CUDA 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_HAVE_CUDA") endif ifeq ($(KOKKOS_INTERNAL_USE_ROCM), 1) - tmp := $(shell echo '\#define KOKKOS_ENABLE_ROCM 1' >> KokkosCore_config.tmp) + tmp := $(call kokkos_append_header,'\#define KOKKOS_ENABLE_ROCM') endif ifeq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1) - tmp := $(shell echo '\#define KOKKOS_ENABLE_OPENMPTARGET 1' >> KokkosCore_config.tmp) + tmp := $(call kokkos_append_header,'\#define KOKKOS_ENABLE_OPENMPTARGET') endif ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1) - tmp := $(shell echo '\#define KOKKOS_HAVE_OPENMP 1' >> KokkosCore_config.tmp) + tmp := $(call kokkos_append_header,'\#define KOKKOS_HAVE_OPENMP') endif ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 1) - tmp := $(shell echo "\#define KOKKOS_HAVE_PTHREAD 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_HAVE_PTHREAD") endif ifeq ($(KOKKOS_INTERNAL_USE_QTHREADS), 1) - tmp := $(shell echo "\#define KOKKOS_HAVE_QTHREADS 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_HAVE_QTHREADS") endif ifeq ($(KOKKOS_INTERNAL_USE_SERIAL), 1) - tmp := $(shell echo "\#define KOKKOS_HAVE_SERIAL 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_HAVE_SERIAL") endif ifeq ($(KOKKOS_INTERNAL_USE_TM), 1) - tmp := $(shell echo "\#ifndef __CUDA_ARCH__" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#define KOKKOS_ENABLE_TM" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#endif" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#ifndef __CUDA_ARCH__") + tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_TM") + tmp := $(call kokkos_append_header,"\#endif") endif ifeq ($(KOKKOS_INTERNAL_USE_ISA_X86_64), 1) - tmp := $(shell echo "\#ifndef __CUDA_ARCH__" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#define KOKKOS_USE_ISA_X86_64" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#endif" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#ifndef __CUDA_ARCH__") + tmp := $(call kokkos_append_header,"\#define KOKKOS_USE_ISA_X86_64") + tmp := $(call kokkos_append_header,"\#endif") endif ifeq ($(KOKKOS_INTERNAL_USE_ISA_KNC), 1) - tmp := $(shell echo "\#ifndef __CUDA_ARCH__" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#define KOKKOS_USE_ISA_KNC" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#endif" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#ifndef __CUDA_ARCH__") + tmp := $(call kokkos_append_header,"\#define KOKKOS_USE_ISA_KNC") + tmp := $(call kokkos_append_header,"\#endif") endif ifeq ($(KOKKOS_INTERNAL_USE_ISA_POWERPCLE), 1) - tmp := $(shell echo "\#ifndef __CUDA_ARCH__" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#define KOKKOS_USE_ISA_POWERPCLE" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#endif" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#ifndef __CUDA_ARCH__") + tmp := $(call kokkos_append_header,"\#define KOKKOS_USE_ISA_POWERPCLE") + tmp := $(call kokkos_append_header,"\#endif") endif ifeq ($(KOKKOS_INTERNAL_USE_ISA_POWERPCBE), 1) - tmp := $(shell echo "\#ifndef __CUDA_ARCH__" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#define KOKKOS_USE_ISA_POWERPCBE" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#endif" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#ifndef __CUDA_ARCH__") + tmp := $(call kokkos_append_header,"\#define KOKKOS_USE_ISA_POWERPCBE") + tmp := $(call kokkos_append_header,"\#endif") endif -tmp := $(shell echo "/* General Settings */" >> KokkosCore_config.tmp) +tmp := $(call kokkos_append_header,"/* General Settings */") ifeq ($(KOKKOS_INTERNAL_ENABLE_CXX11), 1) KOKKOS_CXXFLAGS += $(KOKKOS_INTERNAL_CXX11_FLAG) - tmp := $(shell echo "\#define KOKKOS_HAVE_CXX11 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_HAVE_CXX11") endif ifeq ($(KOKKOS_INTERNAL_ENABLE_CXX1Z), 1) KOKKOS_CXXFLAGS += $(KOKKOS_INTERNAL_CXX1Z_FLAG) - tmp := $(shell echo "\#define KOKKOS_HAVE_CXX11 1" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#define KOKKOS_HAVE_CXX1Z 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_HAVE_CXX11") + tmp := $(call kokkos_append_header,"\#define KOKKOS_HAVE_CXX1Z") endif ifeq ($(KOKKOS_INTERNAL_ENABLE_DEBUG), 1) @@ -417,63 +438,78 @@ ifeq ($(KOKKOS_INTERNAL_ENABLE_DEBUG), 1) KOKKOS_CXXFLAGS += -g KOKKOS_LDFLAGS += -g -ldl - tmp := $(shell echo "\#define KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK 1" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#define KOKKOS_HAVE_DEBUG 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK") + tmp := $(call kokkos_append_header,"\#define KOKKOS_HAVE_DEBUG") ifeq ($(KOKKOS_INTERNAL_DISABLE_DUALVIEW_MODIFY_CHECK), 0) - tmp := $(shell echo "\#define KOKKOS_ENABLE_DEBUG_DUALVIEW_MODIFY_CHECK 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_DEBUG_DUALVIEW_MODIFY_CHECK") endif endif ifeq ($(KOKKOS_INTERNAL_ENABLE_PROFILING_LOAD_PRINT), 1) - tmp := $(shell echo "\#define KOKKOS_ENABLE_PROFILING_LOAD_PRINT 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_PROFILING_LOAD_PRINT") endif ifeq ($(KOKKOS_INTERNAL_USE_HWLOC), 1) - KOKKOS_CPPFLAGS += -I$(HWLOC_PATH)/include - KOKKOS_LDFLAGS += -L$(HWLOC_PATH)/lib + ifneq ($(HWLOC_PATH),) + KOKKOS_CPPFLAGS += -I$(HWLOC_PATH)/include + KOKKOS_LDFLAGS += -L$(HWLOC_PATH)/lib + KOKKOS_TPL_INCLUDE_DIRS += $(HWLOC_PATH)/include + KOKKOS_TPL_LIBRARY_DIRS += $(HWLOC_PATH)/lib + endif KOKKOS_LIBS += -lhwloc - tmp := $(shell echo "\#define KOKKOS_HAVE_HWLOC 1" >> KokkosCore_config.tmp ) + KOKKOS_TPL_LIBRARY_NAMES += hwloc + tmp := $(call kokkos_append_header,"\#define KOKKOS_HAVE_HWLOC") endif ifeq ($(KOKKOS_INTERNAL_USE_LIBRT), 1) - tmp := $(shell echo "\#define KOKKOS_USE_LIBRT 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_USE_LIBRT") KOKKOS_LIBS += -lrt + KOKKOS_TPL_LIBRARY_NAMES += rt endif ifeq ($(KOKKOS_INTERNAL_USE_MEMKIND), 1) - KOKKOS_CPPFLAGS += -I$(MEMKIND_PATH)/include - KOKKOS_LDFLAGS += -L$(MEMKIND_PATH)/lib + ifneq ($(MEMKIND_PATH),) + KOKKOS_CPPFLAGS += -I$(MEMKIND_PATH)/include + KOKKOS_LDFLAGS += -L$(MEMKIND_PATH)/lib + KOKKOS_TPL_INCLUDE_DIRS += $(MEMKIND_PATH)/include + KOKKOS_TPL_LIBRARY_DIRS += $(MEMKIND_PATH)/lib + endif KOKKOS_LIBS += -lmemkind -lnuma - tmp := $(shell echo "\#define KOKKOS_HAVE_HBWSPACE 1" >> KokkosCore_config.tmp ) + KOKKOS_TPL_LIBRARY_NAMES += memkind numa + tmp := $(call kokkos_append_header,"\#define KOKKOS_HAVE_HBWSPACE") endif ifeq ($(KOKKOS_INTERNAL_DISABLE_PROFILING), 0) - tmp := $(shell echo "\#define KOKKOS_ENABLE_PROFILING" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_PROFILING") endif -tmp := $(shell echo "/* Optimization Settings */" >> KokkosCore_config.tmp) +ifeq ($(KOKKOS_INTERNAL_DISABLE_DEPRECATED_CODE), 0) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_DEPRECATED_CODE") +endif + +tmp := $(call kokkos_append_header,"/* Optimization Settings */") ifeq ($(KOKKOS_INTERNAL_OPT_RANGE_AGGRESSIVE_VECTORIZATION), 1) - tmp := $(shell echo "\#define KOKKOS_OPT_RANGE_AGGRESSIVE_VECTORIZATION 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_OPT_RANGE_AGGRESSIVE_VECTORIZATION") endif -tmp := $(shell echo "/* Cuda Settings */" >> KokkosCore_config.tmp) +tmp := $(call kokkos_append_header,"/* Cuda Settings */") ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) ifeq ($(KOKKOS_INTERNAL_CUDA_USE_LDG), 1) - tmp := $(shell echo "\#define KOKKOS_CUDA_USE_LDG_INTRINSIC 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_CUDA_USE_LDG_INTRINSIC") else ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1) - tmp := $(shell echo "\#define KOKKOS_CUDA_USE_LDG_INTRINSIC 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_CUDA_USE_LDG_INTRINSIC") endif endif ifeq ($(KOKKOS_INTERNAL_CUDA_USE_UVM), 1) - tmp := $(shell echo "\#define KOKKOS_CUDA_USE_UVM 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_CUDA_USE_UVM") endif ifeq ($(KOKKOS_INTERNAL_CUDA_USE_RELOC), 1) - tmp := $(shell echo "\#define KOKKOS_CUDA_USE_RELOCATABLE_DEVICE_CODE 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_CUDA_USE_RELOCATABLE_DEVICE_CODE") KOKKOS_CXXFLAGS += --relocatable-device-code=true KOKKOS_LDFLAGS += --relocatable-device-code=true endif @@ -481,7 +517,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) ifeq ($(KOKKOS_INTERNAL_CUDA_USE_LAMBDA), 1) ifeq ($(KOKKOS_INTERNAL_COMPILER_NVCC), 1) ifeq ($(shell test $(KOKKOS_INTERNAL_COMPILER_NVCC_VERSION) -gt 70; echo $$?),0) - tmp := $(shell echo "\#define KOKKOS_CUDA_USE_LAMBDA 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_CUDA_USE_LAMBDA") KOKKOS_CXXFLAGS += -expt-extended-lambda else $(warning Warning: Cuda Lambda support was requested but NVCC version is too low. This requires NVCC for Cuda version 7.5 or higher. Disabling Lambda support now.) @@ -489,19 +525,19 @@ ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) endif ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1) - tmp := $(shell echo "\#define KOKKOS_CUDA_USE_LAMBDA 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_CUDA_USE_LAMBDA") endif endif ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1) - tmp := $(shell echo "\#define KOKKOS_CUDA_CLANG_WORKAROUND" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_CUDA_CLANG_WORKAROUND") endif endif # Add Architecture flags. ifeq ($(KOKKOS_INTERNAL_USE_ARCH_ARMV80), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_ARMV80 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_ARMV80") ifeq ($(KOKKOS_INTERNAL_COMPILER_CRAY), 1) KOKKOS_CXXFLAGS += @@ -518,7 +554,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_ARMV80), 1) endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_ARMV81), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_ARMV81 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_ARMV81") ifeq ($(KOKKOS_INTERNAL_COMPILER_CRAY), 1) KOKKOS_CXXFLAGS += @@ -535,8 +571,8 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_ARMV81), 1) endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_ARMV8_THUNDERX), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_ARMV80 1" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#define KOKKOS_ARCH_ARMV8_THUNDERX 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_ARMV80") + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_ARMV8_THUNDERX") ifeq ($(KOKKOS_INTERNAL_COMPILER_CRAY), 1) KOKKOS_CXXFLAGS += @@ -552,8 +588,26 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_ARMV8_THUNDERX), 1) endif endif +ifeq ($(KOKKOS_INTERNAL_USE_ARCH_ARMV8_THUNDERX2), 1) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_ARMV81") + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_ARMV8_THUNDERX2") + + ifeq ($(KOKKOS_INTERNAL_COMPILER_CRAY), 1) + KOKKOS_CXXFLAGS += + KOKKOS_LDFLAGS += + else + ifeq ($(KOKKOS_INTERNAL_COMPILER_PGI), 1) + KOKKOS_CXXFLAGS += + KOKKOS_LDFLAGS += + else + KOKKOS_CXXFLAGS += -mtune=thunderx2t99 -mcpu=thunderx2t99 + KOKKOS_LDFLAGS += -mtune=thunderx2t99 -mcpu=thunderx2t99 + endif + endif +endif + ifeq ($(KOKKOS_INTERNAL_USE_ARCH_SSE42), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_SSE42 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_SSE42") ifeq ($(KOKKOS_INTERNAL_COMPILER_INTEL), 1) KOKKOS_CXXFLAGS += -xSSE4.2 @@ -575,7 +629,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_SSE42), 1) endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AVX), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_AVX 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_AVX") ifeq ($(KOKKOS_INTERNAL_COMPILER_INTEL), 1) KOKKOS_CXXFLAGS += -mavx @@ -597,7 +651,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AVX), 1) endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_POWER7), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_POWER7 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_POWER7") ifeq ($(KOKKOS_INTERNAL_COMPILER_PGI), 1) @@ -609,7 +663,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_POWER7), 1) endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_POWER8), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_POWER8 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_POWER8") ifeq ($(KOKKOS_INTERNAL_COMPILER_PGI), 1) @@ -630,7 +684,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_POWER8), 1) endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_POWER9), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_POWER9 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_POWER9") ifeq ($(KOKKOS_INTERNAL_COMPILER_PGI), 1) @@ -651,7 +705,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_POWER9), 1) endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_HSW), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_AVX2 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_AVX2") ifeq ($(KOKKOS_INTERNAL_COMPILER_INTEL), 1) KOKKOS_CXXFLAGS += -xCORE-AVX2 @@ -673,7 +727,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_HSW), 1) endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_BDW), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_AVX2 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_AVX2") ifeq ($(KOKKOS_INTERNAL_COMPILER_INTEL), 1) KOKKOS_CXXFLAGS += -xCORE-AVX2 @@ -695,7 +749,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_BDW), 1) endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AVX512MIC), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_AVX512MIC 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_AVX512MIC") ifeq ($(KOKKOS_INTERNAL_COMPILER_INTEL), 1) KOKKOS_CXXFLAGS += -xMIC-AVX512 @@ -716,7 +770,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AVX512MIC), 1) endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AVX512XEON), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_AVX512XEON 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_AVX512XEON") ifeq ($(KOKKOS_INTERNAL_COMPILER_INTEL), 1) KOKKOS_CXXFLAGS += -xCORE-AVX512 @@ -737,7 +791,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AVX512XEON), 1) endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_KNC), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_KNC 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_KNC") KOKKOS_CXXFLAGS += -mmic KOKKOS_LDFLAGS += -mmic endif @@ -746,57 +800,68 @@ endif ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) ifeq ($(KOKKOS_INTERNAL_COMPILER_NVCC), 1) KOKKOS_INTERNAL_CUDA_ARCH_FLAG=-arch - endif - ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1) - KOKKOS_INTERNAL_CUDA_ARCH_FLAG=--cuda-gpu-arch - KOKKOS_CXXFLAGS += -x cuda + else ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1) + KOKKOS_INTERNAL_CUDA_ARCH_FLAG=--cuda-gpu-arch + KOKKOS_CXXFLAGS += -x cuda + else + $(error Makefile.kokkos: CUDA is enabled but the compiler is neither NVCC nor Clang) endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_KEPLER30), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER 1" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER30 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_KEPLER") + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_KEPLER30") KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_30 endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_KEPLER32), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER 1" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER32 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_KEPLER") + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_KEPLER32") KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_32 endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_KEPLER35), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER 1" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER35 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_KEPLER") + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_KEPLER35") KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_35 endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_KEPLER37), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER 1" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER37 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_KEPLER") + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_KEPLER37") KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_37 endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_MAXWELL50), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_MAXWELL 1" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#define KOKKOS_ARCH_MAXWELL50 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_MAXWELL") + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_MAXWELL50") KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_50 endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_MAXWELL52), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_MAXWELL 1" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#define KOKKOS_ARCH_MAXWELL52 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_MAXWELL") + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_MAXWELL52") KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_52 endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_MAXWELL53), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_MAXWELL 1" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#define KOKKOS_ARCH_MAXWELL53 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_MAXWELL") + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_MAXWELL53") KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_53 endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_PASCAL60), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_PASCAL 1" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#define KOKKOS_ARCH_PASCAL60 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_PASCAL") + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_PASCAL60") KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_60 endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_PASCAL61), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_PASCAL 1" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#define KOKKOS_ARCH_PASCAL61 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_PASCAL") + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_PASCAL61") KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_61 endif + ifeq ($(KOKKOS_INTERNAL_USE_ARCH_VOLTA70), 1) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_VOLTA") + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_VOLTA70") + KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_70 + endif + ifeq ($(KOKKOS_INTERNAL_USE_ARCH_VOLTA72), 1) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_VOLTA") + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_VOLTA72") + KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_72 + endif ifneq ($(KOKKOS_INTERNAL_USE_ARCH_NVIDIA), 0) KOKKOS_CXXFLAGS += $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG) @@ -811,28 +876,28 @@ endif ifeq ($(KOKKOS_INTERNAL_USE_ROCM), 1) # Lets start with adding architecture defines ifeq ($(KOKKOS_INTERNAL_USE_ARCH_KAVERI), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_ROCM 701" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#define KOKKOS_ARCH_KAVERI 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_ROCM 701") + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_KAVERI") KOKKOS_INTERNAL_ROCM_ARCH_FLAG := --amdgpu-target=gfx701 endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_CARRIZO), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_ROCM 801" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#define KOKKOS_ARCH_CARRIZO 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_ROCM 801") + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_CARRIZO") KOKKOS_INTERNAL_ROCM_ARCH_FLAG := --amdgpu-target=gfx801 endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_FIJI), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_ROCM 803" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#define KOKKOS_ARCH_FIJI 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_ROCM 803") + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_FIJI") KOKKOS_INTERNAL_ROCM_ARCH_FLAG := --amdgpu-target=gfx803 endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_VEGA), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_ROCM 900" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#define KOKKOS_ARCH_VEGA 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_ROCM 900") + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_VEGA") KOKKOS_INTERNAL_ROCM_ARCH_FLAG := --amdgpu-target=gfx900 endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_GFX901), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_ROCM 901" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#define KOKKOS_ARCH_GFX901 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_ROCM 901") + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_GFX901") KOKKOS_INTERNAL_ROCM_ARCH_FLAG := --amdgpu-target=gfx901 endif @@ -842,6 +907,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_ROCM), 1) KOKKOS_CXXFLAGS += $(shell $(ROCM_HCC_PATH)/bin/hcc-config --cxxflags) KOKKOS_LDFLAGS += $(shell $(ROCM_HCC_PATH)/bin/hcc-config --ldflags) -lhc_am -lm + KOKKOS_TPL_LIBRARY_NAMES += hc_am m KOKKOS_LDFLAGS += $(KOKKOS_INTERNAL_ROCM_ARCH_FLAG) KOKKOS_SRC += $(wildcard $(KOKKOS_PATH)/core/src/ROCm/*.cpp) @@ -872,13 +938,17 @@ KOKKOS_SRC += $(wildcard $(KOKKOS_PATH)/containers/src/impl/*.cpp) ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) KOKKOS_SRC += $(wildcard $(KOKKOS_PATH)/core/src/Cuda/*.cpp) KOKKOS_HEADERS += $(wildcard $(KOKKOS_PATH)/core/src/Cuda/*.hpp) - KOKKOS_CPPFLAGS += -I$(CUDA_PATH)/include - KOKKOS_LDFLAGS += -L$(CUDA_PATH)/lib64 - KOKKOS_LIBS += -lcudart -lcuda - - ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1) - KOKKOS_CXXFLAGS += --cuda-path=$(CUDA_PATH) + ifneq ($(CUDA_PATH),) + KOKKOS_CPPFLAGS += -I$(CUDA_PATH)/include + KOKKOS_LDFLAGS += -L$(CUDA_PATH)/lib64 + KOKKOS_TPL_INCLUDE_DIRS += $(CUDA_PATH)/include + KOKKOS_TPL_LIBRARY_DIRS += $(CUDA_PATH)/lib64 + ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1) + KOKKOS_CXXFLAGS += --cuda-path=$(CUDA_PATH) + endif endif + KOKKOS_LIBS += -lcudart -lcuda + KOKKOS_TPL_LIBRARY_NAMES += cudart cuda endif ifeq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1) @@ -903,20 +973,27 @@ ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1) endif KOKKOS_LDFLAGS += $(KOKKOS_INTERNAL_OPENMP_FLAG) + KOKKOS_LINK_FLAGS += $(KOKKOS_INTERNAL_OPENMP_FLAG) endif ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 1) KOKKOS_SRC += $(wildcard $(KOKKOS_PATH)/core/src/Threads/*.cpp) KOKKOS_HEADERS += $(wildcard $(KOKKOS_PATH)/core/src/Threads/*.hpp) KOKKOS_LIBS += -lpthread + KOKKOS_TPL_LIBRARY_NAMES += pthread endif ifeq ($(KOKKOS_INTERNAL_USE_QTHREADS), 1) KOKKOS_SRC += $(wildcard $(KOKKOS_PATH)/core/src/Qthreads/*.cpp) KOKKOS_HEADERS += $(wildcard $(KOKKOS_PATH)/core/src/Qthreads/*.hpp) - KOKKOS_CPPFLAGS += -I$(QTHREADS_PATH)/include - KOKKOS_LDFLAGS += -L$(QTHREADS_PATH)/lib + ifneq ($(QTHREADS_PATH),) + KOKKOS_CPPFLAGS += -I$(QTHREADS_PATH)/include + KOKKOS_LDFLAGS += -L$(QTHREADS_PATH)/lib + KOKKOS_TPL_INCLUDE_DIRS += $(QTHREADS_PATH)/include + KOKKOS_TPL_LIBRARY_DIRS += $(QTHREADS_PATH)/lib64 + endif KOKKOS_LIBS += -lqthread + KOKKOS_TPL_LIBRARY_NAMES += qthread endif # Explicitly set the GCC Toolchain for Clang. @@ -932,11 +1009,6 @@ ifneq ($(KOKKOS_INTERNAL_USE_MEMKIND), 1) KOKKOS_SRC := $(filter-out $(KOKKOS_PATH)/core/src/impl/Kokkos_HBWSpace.cpp,$(KOKKOS_SRC)) endif -# Don't include Kokkos_Profiling_Interface.cpp if not using profiling to avoid a link warning. -ifeq ($(KOKKOS_INTERNAL_DISABLE_PROFILING), 1) - KOKKOS_SRC := $(filter-out $(KOKKOS_PATH)/core/src/impl/Kokkos_Profiling_Interface.cpp,$(KOKKOS_SRC)) -endif - # Don't include Kokkos_Serial.cpp or Kokkos_Serial_Task.cpp if not using Serial # device to avoid a link warning. ifneq ($(KOKKOS_INTERNAL_USE_SERIAL), 1) @@ -952,6 +1024,10 @@ ifeq ($(KOKKOS_INTERNAL_OS_CYGWIN), 1) KOKKOS_CXXFLAGS += -U__STRICT_ANSI__ endif +# Set KokkosExtraLibs and add -lkokkos to link line +KOKKOS_EXTRA_LIBS := ${KOKKOS_LIBS} +KOKKOS_LIBS := -lkokkos ${KOKKOS_LIBS} + # Setting up dependencies. KokkosCore_config.h: diff --git a/lib/kokkos/Makefile.targets b/lib/kokkos/Makefile.targets index 964ec966d5..a63598577c 100644 --- a/lib/kokkos/Makefile.targets +++ b/lib/kokkos/Makefile.targets @@ -22,8 +22,8 @@ Kokkos_HostThreadTeam.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/impl/Kokk $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/impl/Kokkos_HostThreadTeam.cpp Kokkos_Spinwait.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/impl/Kokkos_Spinwait.cpp $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/impl/Kokkos_Spinwait.cpp -Kokkos_Rendezvous.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/impl/Kokkos_Rendezvous.cpp - $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/impl/Kokkos_Rendezvous.cpp +Kokkos_HostBarrier.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/impl/Kokkos_HostBarrier.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/impl/Kokkos_HostBarrier.cpp Kokkos_Profiling_Interface.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/impl/Kokkos_Profiling_Interface.cpp $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/impl/Kokkos_Profiling_Interface.cpp Kokkos_SharedAlloc.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/impl/Kokkos_SharedAlloc.cpp diff --git a/lib/kokkos/README b/lib/kokkos/README index e5ed39ef53..31d134bf0a 100644 --- a/lib/kokkos/README +++ b/lib/kokkos/README @@ -1,91 +1,101 @@ -Kokkos implements a programming model in C++ for writing performance portable +Kokkos Core implements a programming model in C++ for writing performance portable applications targeting all major HPC platforms. For that purpose it provides abstractions for both parallel execution of code and data management. Kokkos is designed to target complex node architectures with N-level memory hierarchies and multiple types of execution resources. It currently can use OpenMP, Pthreads and CUDA as backend programming models. -Kokkos is licensed under standard 3-clause BSD terms of use. For specifics -see the LICENSE file contained in the repository or distribution. +Kokkos Core is part of the Kokkos C++ Performance Portability Programming EcoSystem, +which also provides math kernels (https://github.com/kokkos/kokkos-kernels), as well as +profiling and debugging tools (https://github.com/kokkos/kokkos-tools). -The core developers of Kokkos are Carter Edwards and Christian Trott -at the Computer Science Research Institute of the Sandia National -Laboratories. +# Learning about Kokkos -The KokkosP interface and associated tools are developed by the Application -Performance Team and Kokkos core developers at Sandia National Laboratories. +A programming guide can be found on the Wiki, the API reference is under development. -To learn more about Kokkos consider watching one of our presentations: -GTC 2015: - http://on-demand.gputechconf.com/gtc/2015/video/S5166.html - http://on-demand.gputechconf.com/gtc/2015/presentation/S5166-H-Carter-Edwards.pdf +For questions find us on Slack: https://kokkosteam.slack.com or open a github issue. -A programming guide can be found under doc/Kokkos_PG.pdf. This is an initial version -and feedback is greatly appreciated. +For non-public questions send an email to +crtrott(at)sandia.gov A separate repository with extensive tutorial material can be found under https://github.com/kokkos/kokkos-tutorials. -If you have a patch to contribute please feel free to issue a pull request against -the develop branch. For major contributions it is better to contact us first -for guidance. +Furthermore, the 'example/tutorial' directory provides step by step tutorial +examples which explain many of the features of Kokkos. They work with +simple Makefiles. To build with g++ and OpenMP simply type 'make' +in the 'example/tutorial' directory. This will build all examples in the +subfolders. To change the build options refer to the Programming Guide +in the compilation section. -For questions please send an email to -kokkos-users@software.sandia.gov +To learn more about Kokkos consider watching one of our presentations: +* GTC 2015: + - http://on-demand.gputechconf.com/gtc/2015/video/S5166.html + - http://on-demand.gputechconf.com/gtc/2015/presentation/S5166-H-Carter-Edwards.pdf -For non-public questions send an email to -hcedwar(at)sandia.gov and crtrott(at)sandia.gov -============================================================================ -====Requirements============================================================ -============================================================================ +# Contributing to Kokkos -Primary tested compilers on X86 are: - GCC 4.7.2 - GCC 4.8.4 - GCC 4.9.2 - GCC 5.1.0 - GCC 5.2.0 - Intel 14.0.4 - Intel 15.0.2 - Intel 16.0.1 - Intel 17.0.098 - Intel 17.1.132 - Clang 3.5.2 - Clang 3.6.1 - Clang 3.7.1 - Clang 3.8.1 - Clang 3.9.0 - PGI 17.1 +We are open and try to encourage contributions from external developers. +To do so please first open an issue describing the contribution and then issue +a pull request against the develop branch. For larger features it may be good +to get guidance from the core development team first through the github issue. -Primary tested compilers on Power 8 are: - GCC 5.4.0 (OpenMP,Serial) - IBM XL 13.1.3 (OpenMP, Serial) (There is a workaround in place to avoid a compiler bug) +Note that Kokkos Core is licensed under standard 3-clause BSD terms of use. +Which means contributing to Kokkos allows anyone else to use your contributions +not just for public purposes but also for closed source commercial projects. +For specifics see the LICENSE file contained in the repository or distribution. -Primary tested compilers on Intel KNL are: - GCC 6.2.0 - Intel 16.2.181 (with gcc 4.7.2) - Intel 17.0.098 (with gcc 4.7.2) - Intel 17.1.132 (with gcc 4.9.3) - Intel 17.2.174 (with gcc 4.9.3) - Intel 18.0.061 (beta) (with gcc 4.9.3) +# Requirements -Secondary tested compilers are: - CUDA 7.0 (with gcc 4.8.4) - CUDA 7.5 (with gcc 4.8.4) - CUDA 8.0 (with gcc 5.3.0 on X86 and gcc 5.4.0 on Power8) - CUDA/Clang 8.0 using Clang/Trunk compiler +### Primary tested compilers on X86 are: + * GCC 4.8.4 + * GCC 4.9.3 + * GCC 5.1.0 + * GCC 5.3.0 + * GCC 6.1.0 + * Intel 15.0.2 + * Intel 16.0.1 + * Intel 17.1.043 + * Intel 17.4.196 + * Intel 18.0.128 + * Clang 3.6.1 + * Clang 3.7.1 + * Clang 3.8.1 + * Clang 3.9.0 + * Clang 4.0.0 + * Clang 4.0.0 for CUDA (CUDA Toolkit 8.0.44) + * Clang 6.0.0 for CUDA (CUDA Toolkit 9.1) + * PGI 17.10 + * NVCC 7.0 for CUDA (with gcc 4.8.4) + * NVCC 7.5 for CUDA (with gcc 4.8.4) + * NVCC 8.0.44 for CUDA (with gcc 5.3.0) + * NVCC 9.1 for CUDA (with gcc 6.1.0) -Other compilers working: - X86: - Cygwin 2.1.0 64bit with gcc 4.9.3 +### Primary tested compilers on Power 8 are: + * GCC 5.4.0 (OpenMP,Serial) + * IBM XL 13.1.6 (OpenMP, Serial) + * NVCC 8.0.44 for CUDA (with gcc 5.4.0) + * NVCC 9.0.103 for CUDA (with gcc 6.3.0 and XL 13.1.6) -Limited testing of the following compilers on POWER7+ systems: - GCC 4.8.5 (on RHEL7.1 POWER7+) +### Primary tested compilers on Intel KNL are: + * GCC 6.2.0 + * Intel 16.4.258 (with gcc 4.7.2) + * Intel 17.2.174 (with gcc 4.9.3) + * Intel 18.0.128 (with gcc 4.9.3) -Known non-working combinations: - Power8: - Pthreads backend +### Primary tested compilers on ARM + * GCC 6.1.0 + +### Other compilers working: + * X86: + - Cygwin 2.1.0 64bit with gcc 4.9.3 + +### Known non-working combinations: + * Power8: + - Pthreads backend + * ARM + - Pthreads backend Primary tested compiler are passing in release mode @@ -96,25 +106,12 @@ GCC: -Wall -Wshadow -pedantic -Werror -Wsign-compare -Wtype-limits -Wignored-qualifiers -Wempty-body -Wclobbered -Wuninitialized Intel: -Wall -Wshadow -pedantic -Werror -Wsign-compare -Wtype-limits -Wuninitialized Clang: -Wall -Wshadow -pedantic -Werror -Wsign-compare -Wtype-limits -Wuninitialized +NVCC: -Wall -Wshadow -pedantic -Werror -Wsign-compare -Wtype-limits -Wuninitialized -Secondary compilers are passing without -Werror. Other compilers are tested occasionally, in particular when pushing from develop to master branch, without -Werror and only for a select set of backends. -============================================================================ -====Getting started========================================================= -============================================================================ - -In the 'example/tutorial' directory you will find step by step tutorial -examples which explain many of the features of Kokkos. They work with -simple Makefiles. To build with g++ and OpenMP simply type 'make' -in the 'example/tutorial' directory. This will build all examples in the -subfolders. To change the build options refer to the Programming Guide -in the compilation section. - -============================================================================ -====Running Unit Tests====================================================== -============================================================================ +# Running Unit Tests To run the unit tests create a build directory and run the following commands @@ -125,30 +122,35 @@ make test Run KOKKOS_PATH/generate_makefile.bash --help for more detailed options such as changing the device type for which to build. -============================================================================ -====Install the library===================================================== -============================================================================ +# Installing the library To install Kokkos as a library create a build directory and run the following KOKKOS_PATH/generate_makefile.bash --prefix=INSTALL_PATH -make lib +make kokkoslib make install KOKKOS_PATH/generate_makefile.bash --help for more detailed options such as changing the device type for which to build. -============================================================================ -====CMakeFiles============================================================== -============================================================================ +Note that in many cases it is preferable to build Kokkos inline with an +application. The main reason is that you may otherwise need many different +configurations of Kokkos installed depending on the required compile time +features an application needs. For example there is only one default +execution space, which means you need different installations to have OpenMP +or Pthreads as the default space. Also for the CUDA backend there are certain +choices, such as allowing relocatable device code, which must be made at +installation time. Building Kokkos inline uses largely the same process +as compiling an application against an installed Kokkos library. See for +example benchmarks/bytes_and_flops/Makefile which can be used with an installed +library and for an inline build. -The CMake files contained in this repository require Tribits and are used -for integration with Trilinos. They do not currently support a standalone -CMake build. +### CMake -=========================================================================== -====Kokkos and CUDA UVM==================================================== -=========================================================================== +Kokkos supports being build as part of a CMake applications. An example can +be found in example/cmake_build. + +# Kokkos and CUDA UVM Kokkos does support UVM as a specific memory space called CudaUVMSpace. Allocations made with that space are accessible from host and device. @@ -158,25 +160,16 @@ In either case UVM comes with a number of restrictions: running. This will lead to segfaults. To avoid that you either need to call Kokkos::Cuda::fence() (or just Kokkos::fence()), after kernels, or you can set the environment variable CUDA_LAUNCH_BLOCKING=1. -Furthermore in multi socket multi GPU machines, UVM defaults to using -zero copy allocations for technical reasons related to using multiple +Furthermore in multi socket multi GPU machines without NVLINK, UVM defaults +to using zero copy allocations for technical reasons related to using multiple GPUs from the same process. If an executable doesn't do that (e.g. each MPI rank of an application uses a single GPU [can be the same GPU for multiple MPI ranks]) you can set CUDA_MANAGED_FORCE_DEVICE_ALLOC=1. This will enforce proper UVM allocations, but can lead to errors if more than a single GPU is used by a single process. -=========================================================================== -====Contributing=========================================================== -=========================================================================== -Contributions to Kokkos are welcome. In order to do so, please open an issue -where a feature request or bug can be discussed. Then issue a pull request -with your contribution. Pull requests must be issued against the develop branch. - -=========================================================================== -====Citing Kokkos========================================================== -=========================================================================== +# Citing Kokkos If you publish work which mentions Kokkos, please cite the following paper: diff --git a/lib/kokkos/algorithms/CMakeLists.txt b/lib/kokkos/algorithms/CMakeLists.txt index 7853184a54..507c9f2fdb 100644 --- a/lib/kokkos/algorithms/CMakeLists.txt +++ b/lib/kokkos/algorithms/CMakeLists.txt @@ -2,7 +2,9 @@ TRIBITS_SUBPACKAGE(Algorithms) -ADD_SUBDIRECTORY(src) +IF(KOKKOS_HAS_TRILINOS) + ADD_SUBDIRECTORY(src) +ENDIF() TRIBITS_ADD_TEST_DIRECTORIES(unit_tests) #TRIBITS_ADD_TEST_DIRECTORIES(performance_tests) diff --git a/lib/kokkos/algorithms/src/Kokkos_Random.hpp b/lib/kokkos/algorithms/src/Kokkos_Random.hpp index 3db9a145d7..1c659e44a4 100644 --- a/lib/kokkos/algorithms/src/Kokkos_Random.hpp +++ b/lib/kokkos/algorithms/src/Kokkos_Random.hpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER @@ -1530,7 +1530,7 @@ struct fill_random_functor_range{ typename RandomPool::generator_type gen = rand_pool.get_state(); for(IndexType j=0;j(a.dimension_0())) + if(idx(a.extent(0))) a(idx) = Rand::draw(gen,range); } rand_pool.free_state(gen); @@ -1555,8 +1555,8 @@ struct fill_random_functor_range{ typename RandomPool::generator_type gen = rand_pool.get_state(); for(IndexType j=0;j(a.dimension_0())) { - for(IndexType k=0;k(a.dimension_1());k++) + if(idx(a.extent(0))) { + for(IndexType k=0;k(a.extent(1));k++) a(idx,k) = Rand::draw(gen,range); } } @@ -1583,9 +1583,9 @@ struct fill_random_functor_range{ typename RandomPool::generator_type gen = rand_pool.get_state(); for(IndexType j=0;j(a.dimension_0())) { - for(IndexType k=0;k(a.dimension_1());k++) - for(IndexType l=0;l(a.dimension_2());l++) + if(idx(a.extent(0))) { + for(IndexType k=0;k(a.extent(1));k++) + for(IndexType l=0;l(a.extent(2));l++) a(idx,k,l) = Rand::draw(gen,range); } } @@ -1611,10 +1611,10 @@ struct fill_random_functor_range{ typename RandomPool::generator_type gen = rand_pool.get_state(); for(IndexType j=0;j(a.dimension_0())) { - for(IndexType k=0;k(a.dimension_1());k++) - for(IndexType l=0;l(a.dimension_2());l++) - for(IndexType m=0;m(a.dimension_3());m++) + if(idx(a.extent(0))) { + for(IndexType k=0;k(a.extent(1));k++) + for(IndexType l=0;l(a.extent(2));l++) + for(IndexType m=0;m(a.extent(3));m++) a(idx,k,l,m) = Rand::draw(gen,range); } } @@ -1640,11 +1640,11 @@ struct fill_random_functor_range{ typename RandomPool::generator_type gen = rand_pool.get_state(); for(IndexType j=0;j(a.dimension_0())) { - for(IndexType k=0;k(a.dimension_1());k++) - for(IndexType l=0;l(a.dimension_2());l++) - for(IndexType m=0;m(a.dimension_3());m++) - for(IndexType n=0;n(a.dimension_4());n++) + if(idx(a.extent(0))) { + for(IndexType k=0;k(a.extent(1));k++) + for(IndexType l=0;l(a.extent(2));l++) + for(IndexType m=0;m(a.extent(3));m++) + for(IndexType n=0;n(a.extent(4));n++) a(idx,k,l,m,n) = Rand::draw(gen,range); } } @@ -1670,12 +1670,12 @@ struct fill_random_functor_range{ typename RandomPool::generator_type gen = rand_pool.get_state(); for(IndexType j=0;j(a.dimension_0())) { - for(IndexType k=0;k(a.dimension_1());k++) - for(IndexType l=0;l(a.dimension_2());l++) - for(IndexType m=0;m(a.dimension_3());m++) - for(IndexType n=0;n(a.dimension_4());n++) - for(IndexType o=0;o(a.dimension_5());o++) + if(idx(a.extent(0))) { + for(IndexType k=0;k(a.extent(1));k++) + for(IndexType l=0;l(a.extent(2));l++) + for(IndexType m=0;m(a.extent(3));m++) + for(IndexType n=0;n(a.extent(4));n++) + for(IndexType o=0;o(a.extent(5));o++) a(idx,k,l,m,n,o) = Rand::draw(gen,range); } } @@ -1701,13 +1701,13 @@ struct fill_random_functor_range{ typename RandomPool::generator_type gen = rand_pool.get_state(); for(IndexType j=0;j(a.dimension_0())) { - for(IndexType k=0;k(a.dimension_1());k++) - for(IndexType l=0;l(a.dimension_2());l++) - for(IndexType m=0;m(a.dimension_3());m++) - for(IndexType n=0;n(a.dimension_4());n++) - for(IndexType o=0;o(a.dimension_5());o++) - for(IndexType p=0;p(a.dimension_6());p++) + if(idx(a.extent(0))) { + for(IndexType k=0;k(a.extent(1));k++) + for(IndexType l=0;l(a.extent(2));l++) + for(IndexType m=0;m(a.extent(3));m++) + for(IndexType n=0;n(a.extent(4));n++) + for(IndexType o=0;o(a.extent(5));o++) + for(IndexType p=0;p(a.extent(6));p++) a(idx,k,l,m,n,o,p) = Rand::draw(gen,range); } } @@ -1733,14 +1733,14 @@ struct fill_random_functor_range{ typename RandomPool::generator_type gen = rand_pool.get_state(); for(IndexType j=0;j(a.dimension_0())) { - for(IndexType k=0;k(a.dimension_1());k++) - for(IndexType l=0;l(a.dimension_2());l++) - for(IndexType m=0;m(a.dimension_3());m++) - for(IndexType n=0;n(a.dimension_4());n++) - for(IndexType o=0;o(a.dimension_5());o++) - for(IndexType p=0;p(a.dimension_6());p++) - for(IndexType q=0;q(a.dimension_7());q++) + if(idx(a.extent(0))) { + for(IndexType k=0;k(a.extent(1));k++) + for(IndexType l=0;l(a.extent(2));l++) + for(IndexType m=0;m(a.extent(3));m++) + for(IndexType n=0;n(a.extent(4));n++) + for(IndexType o=0;o(a.extent(5));o++) + for(IndexType p=0;p(a.extent(6));p++) + for(IndexType q=0;q(a.extent(7));q++) a(idx,k,l,m,n,o,p,q) = Rand::draw(gen,range); } } @@ -1765,7 +1765,7 @@ struct fill_random_functor_begin_end{ typename RandomPool::generator_type gen = rand_pool.get_state(); for(IndexType j=0;j(a.dimension_0())) + if(idx(a.extent(0))) a(idx) = Rand::draw(gen,begin,end); } rand_pool.free_state(gen); @@ -1790,8 +1790,8 @@ struct fill_random_functor_begin_end{ typename RandomPool::generator_type gen = rand_pool.get_state(); for(IndexType j=0;j(a.dimension_0())) { - for(IndexType k=0;k(a.dimension_1());k++) + if(idx(a.extent(0))) { + for(IndexType k=0;k(a.extent(1));k++) a(idx,k) = Rand::draw(gen,begin,end); } } @@ -1818,9 +1818,9 @@ struct fill_random_functor_begin_end{ typename RandomPool::generator_type gen = rand_pool.get_state(); for(IndexType j=0;j(a.dimension_0())) { - for(IndexType k=0;k(a.dimension_1());k++) - for(IndexType l=0;l(a.dimension_2());l++) + if(idx(a.extent(0))) { + for(IndexType k=0;k(a.extent(1));k++) + for(IndexType l=0;l(a.extent(2));l++) a(idx,k,l) = Rand::draw(gen,begin,end); } } @@ -1846,10 +1846,10 @@ struct fill_random_functor_begin_end{ typename RandomPool::generator_type gen = rand_pool.get_state(); for(IndexType j=0;j(a.dimension_0())) { - for(IndexType k=0;k(a.dimension_1());k++) - for(IndexType l=0;l(a.dimension_2());l++) - for(IndexType m=0;m(a.dimension_3());m++) + if(idx(a.extent(0))) { + for(IndexType k=0;k(a.extent(1));k++) + for(IndexType l=0;l(a.extent(2));l++) + for(IndexType m=0;m(a.extent(3));m++) a(idx,k,l,m) = Rand::draw(gen,begin,end); } } @@ -1875,11 +1875,11 @@ struct fill_random_functor_begin_end{ typename RandomPool::generator_type gen = rand_pool.get_state(); for(IndexType j=0;j(a.dimension_0())){ - for(IndexType l=0;l(a.dimension_1());l++) - for(IndexType m=0;m(a.dimension_2());m++) - for(IndexType n=0;n(a.dimension_3());n++) - for(IndexType o=0;o(a.dimension_4());o++) + if(idx(a.extent(0))){ + for(IndexType l=0;l(a.extent(1));l++) + for(IndexType m=0;m(a.extent(2));m++) + for(IndexType n=0;n(a.extent(3));n++) + for(IndexType o=0;o(a.extent(4));o++) a(idx,l,m,n,o) = Rand::draw(gen,begin,end); } } @@ -1905,12 +1905,12 @@ struct fill_random_functor_begin_end{ typename RandomPool::generator_type gen = rand_pool.get_state(); for(IndexType j=0;j(a.dimension_0())) { - for(IndexType k=0;k(a.dimension_1());k++) - for(IndexType l=0;l(a.dimension_2());l++) - for(IndexType m=0;m(a.dimension_3());m++) - for(IndexType n=0;n(a.dimension_4());n++) - for(IndexType o=0;o(a.dimension_5());o++) + if(idx(a.extent(0))) { + for(IndexType k=0;k(a.extent(1));k++) + for(IndexType l=0;l(a.extent(2));l++) + for(IndexType m=0;m(a.extent(3));m++) + for(IndexType n=0;n(a.extent(4));n++) + for(IndexType o=0;o(a.extent(5));o++) a(idx,k,l,m,n,o) = Rand::draw(gen,begin,end); } } @@ -1937,13 +1937,13 @@ struct fill_random_functor_begin_end{ typename RandomPool::generator_type gen = rand_pool.get_state(); for(IndexType j=0;j(a.dimension_0())) { - for(IndexType k=0;k(a.dimension_1());k++) - for(IndexType l=0;l(a.dimension_2());l++) - for(IndexType m=0;m(a.dimension_3());m++) - for(IndexType n=0;n(a.dimension_4());n++) - for(IndexType o=0;o(a.dimension_5());o++) - for(IndexType p=0;p(a.dimension_6());p++) + if(idx(a.extent(0))) { + for(IndexType k=0;k(a.extent(1));k++) + for(IndexType l=0;l(a.extent(2));l++) + for(IndexType m=0;m(a.extent(3));m++) + for(IndexType n=0;n(a.extent(4));n++) + for(IndexType o=0;o(a.extent(5));o++) + for(IndexType p=0;p(a.extent(6));p++) a(idx,k,l,m,n,o,p) = Rand::draw(gen,begin,end); } } @@ -1969,14 +1969,14 @@ struct fill_random_functor_begin_end{ typename RandomPool::generator_type gen = rand_pool.get_state(); for(IndexType j=0;j(a.dimension_0())) { - for(IndexType k=0;k(a.dimension_1());k++) - for(IndexType l=0;l(a.dimension_2());l++) - for(IndexType m=0;m(a.dimension_3());m++) - for(IndexType n=0;n(a.dimension_4());n++) - for(IndexType o=0;o(a.dimension_5());o++) - for(IndexType p=0;p(a.dimension_6());p++) - for(IndexType q=0;q(a.dimension_7());q++) + if(idx(a.extent(0))) { + for(IndexType k=0;k(a.extent(1));k++) + for(IndexType l=0;l(a.extent(2));l++) + for(IndexType m=0;m(a.extent(3));m++) + for(IndexType n=0;n(a.extent(4));n++) + for(IndexType o=0;o(a.extent(5));o++) + for(IndexType p=0;p(a.extent(6));p++) + for(IndexType q=0;q(a.extent(7));q++) a(idx,k,l,m,n,o,p,q) = Rand::draw(gen,begin,end); } } @@ -1988,14 +1988,14 @@ struct fill_random_functor_begin_end{ template void fill_random(ViewType a, RandomPool g, typename ViewType::const_value_type range) { - int64_t LDA = a.dimension_0(); + int64_t LDA = a.extent(0); if(LDA>0) parallel_for((LDA+127)/128,Impl::fill_random_functor_range(a,g,range)); } template void fill_random(ViewType a, RandomPool g, typename ViewType::const_value_type begin,typename ViewType::const_value_type end ) { - int64_t LDA = a.dimension_0(); + int64_t LDA = a.extent(0); if(LDA>0) parallel_for((LDA+127)/128,Impl::fill_random_functor_begin_end(a,g,begin,end)); } diff --git a/lib/kokkos/algorithms/src/Kokkos_Sort.hpp b/lib/kokkos/algorithms/src/Kokkos_Sort.hpp index 237de751fe..888476045b 100644 --- a/lib/kokkos/algorithms/src/Kokkos_Sort.hpp +++ b/lib/kokkos/algorithms/src/Kokkos_Sort.hpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER @@ -120,7 +120,6 @@ public: KOKKOS_INLINE_FUNCTION void operator() (const int& i) const { - // printf("copy: dst(%i) src(%i)\n",i+dst_offset,i); copy_op::copy(dst_values,i+dst_offset,src_values,i); } }; @@ -151,20 +150,22 @@ public: DstViewType dst_values ; perm_view_type sort_order ; src_view_type src_values ; + int src_offset ; copy_permute_functor( DstViewType const & dst_values_ , PermuteViewType const & sort_order_ , SrcViewType const & src_values_ + , int const & src_offset_ ) : dst_values( dst_values_ ) , sort_order( sort_order_ ) , src_values( src_values_ ) + , src_offset( src_offset_ ) {} KOKKOS_INLINE_FUNCTION void operator() (const int& i) const { - // printf("copy_permute: dst(%i) src(%i)\n",i,sort_order(i)); - copy_op::copy(dst_values,i,src_values,sort_order(i)); + copy_op::copy(dst_values,i,src_values,src_offset+sort_order(i)); } }; @@ -259,19 +260,21 @@ public: // Create the permutation vector, the bin_offset array and the bin_count array. Can be called again if keys changed void create_permute_vector() { const size_t len = range_end - range_begin ; - Kokkos::parallel_for (Kokkos::RangePolicy (0,len),*this); - Kokkos::parallel_scan(Kokkos::RangePolicy (0,bin_op.max_bins()) ,*this); + Kokkos::parallel_for ("Kokkos::Sort::BinCount",Kokkos::RangePolicy (0,len),*this); + Kokkos::parallel_scan("Kokkos::Sort::BinOffset",Kokkos::RangePolicy (0,bin_op.max_bins()) ,*this); Kokkos::deep_copy(bin_count_atomic,0); - Kokkos::parallel_for (Kokkos::RangePolicy (0,len),*this); + Kokkos::parallel_for ("Kokkos::Sort::BinBinning",Kokkos::RangePolicy (0,len),*this); if(sort_within_bins) - Kokkos::parallel_for (Kokkos::RangePolicy(0,bin_op.max_bins()) ,*this); + Kokkos::parallel_for ("Kokkos::Sort::BinSort",Kokkos::RangePolicy(0,bin_op.max_bins()) ,*this); } - // Sort a view with respect ot the first dimension using the permutation array + // Sort a subset of a view with respect to the first dimension using the permutation array template - void sort( ValuesViewType const & values) + void sort( ValuesViewType const & values + , int values_range_begin + , int values_range_end) const { typedef Kokkos::View< typename ValuesViewType::data_type, @@ -280,6 +283,10 @@ public: scratch_view_type ; const size_t len = range_end - range_begin ; + const size_t values_len = values_range_end - values_range_begin ; + if (len != values_len) { + Kokkos::abort("BinSort::sort: values range length != permutation vector length"); + } scratch_view_type sorted_values("Scratch", @@ -297,19 +304,25 @@ public: , offset_type /* PermuteViewType */ , ValuesViewType /* SrcViewType */ > - functor( sorted_values , sort_order , values ); + functor( sorted_values , sort_order , values, values_range_begin - range_begin ); - parallel_for( Kokkos::RangePolicy(0,len),functor); + parallel_for("Kokkos::Sort::CopyPermute", Kokkos::RangePolicy(0,len),functor); } { copy_functor< ValuesViewType , scratch_view_type > functor( values , range_begin , sorted_values ); - parallel_for( Kokkos::RangePolicy(0,len),functor); + parallel_for("Kokkos::Sort::Copy", Kokkos::RangePolicy(0,len),functor); } } + template + void sort( ValuesViewType const & values ) const + { + this->sort( values, 0, /*values.extent(0)*/ range_end - range_begin ); + } + // Get the permutation vector KOKKOS_INLINE_FUNCTION offset_type get_permute_vector() const { return sort_order;} @@ -327,7 +340,7 @@ public: KOKKOS_INLINE_FUNCTION void operator() (const bin_count_tag& tag, const int& i) const { const int j = range_begin + i ; - bin_count_atomic(bin_op.bin(keys,j))++; + bin_count_atomic(bin_op.bin(keys, j))++; } KOKKOS_INLINE_FUNCTION @@ -512,7 +525,7 @@ void sort( ViewType const & view , bool const always_use_kokkos_sort = false) Kokkos::Experimental::MinMaxScalar result; Kokkos::Experimental::MinMax reducer(result); - parallel_reduce(Kokkos::RangePolicy(0,view.extent(0)), + parallel_reduce("Kokkos::Sort::FindExtent",Kokkos::RangePolicy(0,view.extent(0)), Impl::min_max_functor(view),reducer); if(result.min_val == result.max_val) return; BinSort bin_sort(view,CompType(view.extent(0)/2,result.min_val,result.max_val),true); @@ -532,7 +545,7 @@ void sort( ViewType view Kokkos::Experimental::MinMaxScalar result; Kokkos::Experimental::MinMax reducer(result); - parallel_reduce( range_policy( begin , end ) + parallel_reduce("Kokkos::Sort::FindExtent", range_policy( begin , end ) , Impl::min_max_functor(view),reducer ); if(result.min_val == result.max_val) return; @@ -541,8 +554,9 @@ void sort( ViewType view bin_sort(view,begin,end,CompType((end-begin)/2,result.min_val,result.max_val),true); bin_sort.create_permute_vector(); - bin_sort.sort(view); + bin_sort.sort(view,begin,end); } + } #endif diff --git a/lib/kokkos/algorithms/unit_tests/CMakeLists.txt b/lib/kokkos/algorithms/unit_tests/CMakeLists.txt index fde6b967e0..f5aa24e9be 100644 --- a/lib/kokkos/algorithms/unit_tests/CMakeLists.txt +++ b/lib/kokkos/algorithms/unit_tests/CMakeLists.txt @@ -3,6 +3,32 @@ INCLUDE_DIRECTORIES(${CMAKE_CURRENT_BINARY_DIR}) INCLUDE_DIRECTORIES(REQUIRED_DURING_INSTALLATION_TESTING ${CMAKE_CURRENT_SOURCE_DIR}) INCLUDE_DIRECTORIES(${CMAKE_CURRENT_SOURCE_DIR}/../src ) +IF(NOT KOKKOS_HAS_TRILINOS) + IF(KOKKOS_SEPARATE_LIBS) + set(TEST_LINK_TARGETS kokkoscore) + ELSE() + set(TEST_LINK_TARGETS kokkos) + ENDIF() +ENDIF() + +SET(GTEST_SOURCE_DIR ${${PARENT_PACKAGE_NAME}_SOURCE_DIR}/tpls/gtest) +INCLUDE_DIRECTORIES(${GTEST_SOURCE_DIR}) + +# mfh 03 Nov 2017: The gtest library used here must have a different +# name than that of the gtest library built in KokkosCore. We can't +# just refer to the library in KokkosCore's tests, because it's +# possible to build only (e.g.,) KokkosAlgorithms tests, without +# building KokkosCore tests. + +SET(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -DGTEST_HAS_PTHREAD=0") + +TRIBITS_ADD_LIBRARY( + kokkosalgorithms_gtest + HEADERS ${GTEST_SOURCE_DIR}/gtest/gtest.h + SOURCES ${GTEST_SOURCE_DIR}/gtest/gtest-all.cc + TESTONLY + ) + SET(SOURCES UnitTestMain.cpp TestCuda.cpp @@ -34,5 +60,5 @@ TRIBITS_ADD_EXECUTABLE_AND_TEST( COMM serial mpi NUM_MPI_PROCS 1 FAIL_REGULAR_EXPRESSION " FAILED " - TESTONLYLIBS kokkos_gtest + TESTONLYLIBS kokkosalgorithms_gtest ${TEST_LINK_TARGETS} ) diff --git a/lib/kokkos/algorithms/unit_tests/Makefile b/lib/kokkos/algorithms/unit_tests/Makefile index a5a10c82ee..b5848c451e 100644 --- a/lib/kokkos/algorithms/unit_tests/Makefile +++ b/lib/kokkos/algorithms/unit_tests/Makefile @@ -15,7 +15,8 @@ endif CXXFLAGS = -O3 LINK ?= $(CXX) -LDFLAGS ?= -lpthread +LDFLAGS ?= +override LDFLAGS += -lpthread include $(KOKKOS_PATH)/Makefile.kokkos diff --git a/lib/kokkos/algorithms/unit_tests/TestCuda.cpp b/lib/kokkos/algorithms/unit_tests/TestCuda.cpp index 710eeb8ada..86fdccd0e7 100644 --- a/lib/kokkos/algorithms/unit_tests/TestCuda.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestCuda.cpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER @@ -61,14 +61,9 @@ class cuda : public ::testing::Test { protected: static void SetUpTestCase() { - std::cout << std::setprecision(5) << std::scientific; - Kokkos::HostSpace::execution_space::initialize(); - Kokkos::Cuda::initialize( Kokkos::Cuda::SelectDevice(0) ); } static void TearDownTestCase() { - Kokkos::Cuda::finalize(); - Kokkos::HostSpace::execution_space::finalize(); } }; diff --git a/lib/kokkos/algorithms/unit_tests/TestOpenMP.cpp b/lib/kokkos/algorithms/unit_tests/TestOpenMP.cpp index c2c118ce1a..c4ddde7b7f 100644 --- a/lib/kokkos/algorithms/unit_tests/TestOpenMP.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestOpenMP.cpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER @@ -60,25 +60,10 @@ protected: static void SetUpTestCase() { std::cout << std::setprecision(5) << std::scientific; - - int threads_count = 0; - #pragma omp parallel - { - #pragma omp atomic - ++threads_count; - } - - if (threads_count > 3) { - threads_count /= 2; - } - - Kokkos::OpenMP::initialize( threads_count ); - Kokkos::OpenMP::print_configuration( std::cout ); } static void TearDownTestCase() { - Kokkos::OpenMP::finalize(); } }; diff --git a/lib/kokkos/algorithms/unit_tests/TestROCm.cpp b/lib/kokkos/algorithms/unit_tests/TestROCm.cpp index 720b377ed2..15179509bb 100644 --- a/lib/kokkos/algorithms/unit_tests/TestROCm.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestROCm.cpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER @@ -62,13 +62,9 @@ protected: static void SetUpTestCase() { std::cout << std::setprecision(5) << std::scientific; - Kokkos::HostSpace::execution_space::initialize(); - Kokkos::Experimental::ROCm::initialize( Kokkos::Experimental::ROCm::SelectDevice(0) ); } static void TearDownTestCase() { - Kokkos::Experimental::ROCm::finalize(); - Kokkos::HostSpace::execution_space::finalize(); } }; diff --git a/lib/kokkos/algorithms/unit_tests/TestRandom.hpp b/lib/kokkos/algorithms/unit_tests/TestRandom.hpp index 2771f1793d..73bd416f2a 100644 --- a/lib/kokkos/algorithms/unit_tests/TestRandom.hpp +++ b/lib/kokkos/algorithms/unit_tests/TestRandom.hpp @@ -34,7 +34,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER diff --git a/lib/kokkos/algorithms/unit_tests/TestSerial.cpp b/lib/kokkos/algorithms/unit_tests/TestSerial.cpp index a1df93e07b..9cf998f773 100644 --- a/lib/kokkos/algorithms/unit_tests/TestSerial.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestSerial.cpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER @@ -62,13 +62,10 @@ class serial : public ::testing::Test { protected: static void SetUpTestCase() { - std::cout << std::setprecision (5) << std::scientific; - Kokkos::Serial::initialize (); } static void TearDownTestCase () { - Kokkos::Serial::finalize (); } }; diff --git a/lib/kokkos/algorithms/unit_tests/TestSort.hpp b/lib/kokkos/algorithms/unit_tests/TestSort.hpp index 04be98f1cc..e0c646c199 100644 --- a/lib/kokkos/algorithms/unit_tests/TestSort.hpp +++ b/lib/kokkos/algorithms/unit_tests/TestSort.hpp @@ -34,7 +34,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER @@ -171,10 +171,10 @@ void test_3D_sort(unsigned int n) { double sum_after = 0.0; unsigned int sort_fails = 0; - Kokkos::parallel_reduce(keys.dimension_0(),sum3D(keys),sum_before); + Kokkos::parallel_reduce(keys.extent(0),sum3D(keys),sum_before); int bin_1d = 1; - while( bin_1d*bin_1d*bin_1d*4< (int) keys.dimension_0() ) bin_1d*=2; + while( bin_1d*bin_1d*bin_1d*4< (int) keys.extent(0) ) bin_1d*=2; int bin_max[3] = {bin_1d,bin_1d,bin_1d}; typename KeyViewType::value_type min[3] = {0,0,0}; typename KeyViewType::value_type max[3] = {100,100,100}; @@ -186,8 +186,8 @@ void test_3D_sort(unsigned int n) { Sorter.create_permute_vector(); Sorter.template sort< KeyViewType >(keys); - Kokkos::parallel_reduce(keys.dimension_0(),sum3D(keys),sum_after); - Kokkos::parallel_reduce(keys.dimension_0()-1,bin3d_is_sorted_struct(keys,bin_1d,min[0],max[0]),sort_fails); + Kokkos::parallel_reduce(keys.extent(0),sum3D(keys),sum_after); + Kokkos::parallel_reduce(keys.extent(0)-1,bin3d_is_sorted_struct(keys,bin_1d,min[0],max[0]),sort_fails); double ratio = sum_before/sum_after; double epsilon = 1e-10; @@ -205,21 +205,13 @@ void test_3D_sort(unsigned int n) { template void test_dynamic_view_sort(unsigned int n ) { - typedef typename ExecutionSpace::memory_space memory_space ; typedef Kokkos::Experimental::DynamicView KeyDynamicViewType; typedef Kokkos::View KeyViewType; const size_t upper_bound = 2 * n ; + const size_t min_chunk_size = 1024; - typename KeyDynamicViewType::memory_pool - pool( memory_space() - , n * sizeof(KeyType) * 1.2 - , 500 /* min block size in bytes */ - , 30000 /* max block size in bytes */ - , 1000000 /* min superblock size in bytes */ - ); - - KeyDynamicViewType keys("Keys",pool,upper_bound); + KeyDynamicViewType keys("Keys", min_chunk_size, upper_bound); keys.resize_serial(n); @@ -227,13 +219,15 @@ void test_dynamic_view_sort(unsigned int n ) // Test sorting array with all numbers equal Kokkos::deep_copy(keys_view,KeyType(1)); - Kokkos::Experimental::deep_copy(keys,keys_view); + Kokkos::deep_copy(keys,keys_view); Kokkos::sort(keys, 0 /* begin */ , n /* end */ ); Kokkos::Random_XorShift64_Pool g(1931); Kokkos::fill_random(keys_view,g,Kokkos::Random_XorShift64_Pool::generator_type::MAX_URAND); - Kokkos::Experimental::deep_copy(keys,keys_view); + ExecutionSpace::fence(); + Kokkos::deep_copy(keys,keys_view); + //ExecutionSpace::fence(); double sum_before = 0.0; double sum_after = 0.0; @@ -243,7 +237,9 @@ void test_dynamic_view_sort(unsigned int n ) Kokkos::sort(keys, 0 /* begin */ , n /* end */ ); - Kokkos::Experimental::deep_copy( keys_view , keys ); + ExecutionSpace::fence(); // Need this fence to prevent BusError with Cuda + Kokkos::deep_copy( keys_view , keys ); + //ExecutionSpace::fence(); Kokkos::parallel_reduce(n,sum(keys_view),sum_after); Kokkos::parallel_reduce(n-1,is_sorted_struct(keys_view),sort_fails); @@ -266,13 +262,84 @@ void test_dynamic_view_sort(unsigned int n ) //---------------------------------------------------------------------------- +template +void test_issue_1160() +{ + Kokkos::View element_("element", 10); + Kokkos::View x_("x", 10); + Kokkos::View v_("y", 10); + + auto h_element = Kokkos::create_mirror_view(element_); + auto h_x = Kokkos::create_mirror_view(x_); + auto h_v = Kokkos::create_mirror_view(v_); + + h_element(0) = 9; + h_element(1) = 8; + h_element(2) = 7; + h_element(3) = 6; + h_element(4) = 5; + h_element(5) = 4; + h_element(6) = 3; + h_element(7) = 2; + h_element(8) = 1; + h_element(9) = 0; + + for (int i = 0; i < 10; ++i) { + h_v.access(i, 0) = h_x.access(i, 0) = double(h_element(i)); + } + Kokkos::deep_copy(element_, h_element); + Kokkos::deep_copy(x_, h_x); + Kokkos::deep_copy(v_, h_v); + + typedef decltype(element_) KeyViewType; + typedef Kokkos::BinOp1D< KeyViewType > BinOp; + + int begin = 3; + int end = 8; + auto max = h_element(begin); + auto min = h_element(end - 1); + BinOp binner(end - begin, min, max); + + Kokkos::BinSort Sorter(element_,begin,end,binner,false); + Sorter.create_permute_vector(); + Sorter.sort(element_,begin,end); + + Sorter.sort(x_,begin,end); + Sorter.sort(v_,begin,end); + + Kokkos::deep_copy(h_element, element_); + Kokkos::deep_copy(h_x, x_); + Kokkos::deep_copy(h_v, v_); + + ASSERT_EQ(h_element(0), 9); + ASSERT_EQ(h_element(1), 8); + ASSERT_EQ(h_element(2), 7); + ASSERT_EQ(h_element(3), 2); + ASSERT_EQ(h_element(4), 3); + ASSERT_EQ(h_element(5), 4); + ASSERT_EQ(h_element(6), 5); + ASSERT_EQ(h_element(7), 6); + ASSERT_EQ(h_element(8), 1); + ASSERT_EQ(h_element(9), 0); + + for (int i = 0; i < 10; ++i) { + ASSERT_EQ(h_element(i), int(h_x.access(i, 0))); + ASSERT_EQ(h_element(i), int(h_v.access(i, 0))); + } +} + +//---------------------------------------------------------------------------- + template void test_sort(unsigned int N) { test_1D_sort(N*N*N, true); test_1D_sort(N*N*N, false); +#if !defined(KOKKOS_ENABLE_ROCM) test_3D_sort(N); test_dynamic_view_sort(N*N); +#endif + test_issue_1160(); } } diff --git a/lib/kokkos/algorithms/unit_tests/TestThreads.cpp b/lib/kokkos/algorithms/unit_tests/TestThreads.cpp index 08749779ff..99cdb7da92 100644 --- a/lib/kokkos/algorithms/unit_tests/TestThreads.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestThreads.cpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER @@ -63,25 +63,10 @@ protected: static void SetUpTestCase() { std::cout << std::setprecision(5) << std::scientific; - - unsigned num_threads = 4; - - if (Kokkos::hwloc::available()) { - num_threads = Kokkos::hwloc::get_available_numa_count() - * Kokkos::hwloc::get_available_cores_per_numa() - // * Kokkos::hwloc::get_available_threads_per_core() - ; - - } - - std::cout << "Threads: " << num_threads << std::endl; - - Kokkos::Threads::initialize( num_threads ); } static void TearDownTestCase() { - Kokkos::Threads::finalize(); } }; diff --git a/lib/kokkos/algorithms/unit_tests/UnitTestMain.cpp b/lib/kokkos/algorithms/unit_tests/UnitTestMain.cpp index 9e75b580bc..8feb08332f 100644 --- a/lib/kokkos/algorithms/unit_tests/UnitTestMain.cpp +++ b/lib/kokkos/algorithms/unit_tests/UnitTestMain.cpp @@ -35,16 +35,20 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER */ #include +#include int main(int argc, char *argv[]) { + Kokkos::initialize(argc,argv); ::testing::InitGoogleTest(&argc,argv); - return RUN_ALL_TESTS(); + int result = RUN_ALL_TESTS(); + Kokkos::finalize(); + return result; } diff --git a/lib/kokkos/benchmarks/atomic/Makefile b/lib/kokkos/benchmarks/atomic/Makefile new file mode 100644 index 0000000000..64b43917de --- /dev/null +++ b/lib/kokkos/benchmarks/atomic/Makefile @@ -0,0 +1,44 @@ +KOKKOS_PATH = ${HOME}/kokkos +KOKKOS_DEVICES = "OpenMP" +KOKKOS_ARCH = "SNB" +EXE_NAME = "test" + +SRC = $(wildcard *.cpp) + +default: build + echo "Start Build" + + +ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES))) +CXX = ${KOKKOS_PATH}/bin/nvcc_wrapper +EXE = ${EXE_NAME}.cuda +KOKKOS_CUDA_OPTIONS = "enable_lambda" +else +CXX = g++ +EXE = ${EXE_NAME}.host +endif + +CXXFLAGS = -O3 + +LINK = ${CXX} +LINKFLAGS = -O3 + +DEPFLAGS = -M + +OBJ = $(SRC:.cpp=.o) +LIB = + +include $(KOKKOS_PATH)/Makefile.kokkos + +build: $(EXE) + +$(EXE): $(OBJ) $(KOKKOS_LINK_DEPENDS) + $(LINK) $(KOKKOS_LDFLAGS) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE) + +clean: kokkos-clean + rm -f *.o *.cuda *.host + +# Compilation rules + +%.o:%.cpp $(KOKKOS_CPP_DEPENDS) + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) $(EXTRA_INC) -c $< diff --git a/lib/kokkos/benchmarks/atomic/main.cpp b/lib/kokkos/benchmarks/atomic/main.cpp new file mode 100644 index 0000000000..d86d196249 --- /dev/null +++ b/lib/kokkos/benchmarks/atomic/main.cpp @@ -0,0 +1,124 @@ +#include +#include +#include + +template +double test_atomic(int L, int N, int M,int K,int R,Kokkos::View offsets) { + Kokkos::View output("Output",N); + Kokkos::Impl::Timer timer; + + for(int r = 0; r +double test_no_atomic(int L, int N, int M,int K,int R,Kokkos::View offsets) { + Kokkos::View output("Output",N); + Kokkos::Impl::Timer timer; + for(int r = 0; r\n"); + printf("Example Input GPU:\n"); + printf(" Histogram : 1000000 1000 1 1000 1 10 1\n"); + printf(" MD Force : 100000 100000 100 1000 20 10 4\n"); + printf(" Matrix Assembly : 100000 1000000 50 1000 20 10 4\n"); + Kokkos::finalize(); + return 0; + } + + + int L = atoi(argv[1]); + int N = atoi(argv[2]); + int M = atoi(argv[3]); + int D = atoi(argv[4]); + int K = atoi(argv[5]); + int R = atoi(argv[6]); + int type = atoi(argv[7]); + + Kokkos::View offsets("Offsets",L,M); + Kokkos::Random_XorShift64_Pool<> pool(12371); + Kokkos::fill_random(offsets,pool,D); + double time = 0; + if(type==1) + time = test_atomic(L,N,M,K,R,offsets); + if(type==2) + time = test_atomic(L,N,M,K,R,offsets); + if(type==3) + time = test_atomic(L,N,M,K,R,offsets); + if(type==4) + time = test_atomic(L,N,M,K,R,offsets); + if(type==5) + time = test_atomic >(L,N,M,K,R,offsets); + + double time2 = 1; + if(type==1) + time2 = test_no_atomic(L,N,M,K,R,offsets); + if(type==2) + time2 = test_no_atomic(L,N,M,K,R,offsets); + if(type==3) + time2 = test_no_atomic(L,N,M,K,R,offsets); + if(type==4) + time2 = test_no_atomic(L,N,M,K,R,offsets); + if(type==5) + time2 = test_no_atomic >(L,N,M,K,R,offsets); + + int size = 0; + if(type==1) size = sizeof(int); + if(type==2) size = sizeof(long); + if(type==3) size = sizeof(float); + if(type==4) size = sizeof(double); + if(type==5) size = sizeof(Kokkos::complex); + + printf("%i\n",size); + printf("Time: %s %i %i %i %i %i %i (t_atomic: %e t_nonatomic: %e ratio: %lf )( GUpdates/s: %lf GB/s: %lf )\n", + (type==1)?"int": ( + (type==2)?"long": ( + (type==3)?"float": ( + (type==4)?"double":"complex"))), + L,N,M,D,K,R,time,time2,time/time2, + 1.e-9*L*R*M/time, 1.0*L*R*M*2*size/time/1024/1024/1024); +} + Kokkos::finalize(); +} + diff --git a/lib/kokkos/benchmarks/benchmark_suite/scripts/build_code.bash b/lib/kokkos/benchmarks/benchmark_suite/scripts/build_code.bash new file mode 100755 index 0000000000..0b885293e2 --- /dev/null +++ b/lib/kokkos/benchmarks/benchmark_suite/scripts/build_code.bash @@ -0,0 +1,84 @@ +#!/bin/bash + +# ---- Default Settings ----- + +# Paths +KOKKOS_PATH=${PWD}/kokkos +KOKKOS_KERNELS_PATH=${PWD}/kokkos-kernels +MINIMD_PATH=${PWD}/miniMD/kokkos +MINIFE_PATH=${PWD}/miniFE/kokkos + +# Kokkos Configure Options +KOKKOS_DEVICES=OpenMP +KOKKOS_ARCH=SNB + +# Compiler Options +CXX=mpicxx +OPT_FLAG="-O3" + +while [[ $# > 0 ]] +do + key="$1" + + case $key in + --kokkos-path*) + KOKKOS_PATH="${key#*=}" + ;; + --kokkos-kernels-path*) + KOKKOS_KERNELS_PATH="${key#*=}" + ;; + --minimd-path*) + MINIMD_PATH="${key#*=}" + ;; + --minife-path*) + MINIFE_PATH="${key#*=}" + ;; + --device-list*) + KOKKOS_DEVICES="${key#*=}" + ;; + --arch*) + KOKKOS_ARCH="--arch=${key#*=}" + ;; + --opt-flag*) + OPT_FLAG="${key#*=}" + ;; + --compiler*) + CXX="${key#*=}" + ;; + --with-cuda-options*) + KOKKOS_CUDA_OPTIONS="--with-cuda-options=${key#*=}" + ;; + --help*) + PRINT_HELP=True + ;; + *) + # args, just append + ARGS="$ARGS $1" + ;; + esac + + shift +done + +mkdir build + +# Build BytesAndFlops +mkdir build/bytes_and_flops +cd build/bytes_and_flops +make KOKKOS_ARCH=${KOKKOS_ARCH} KOKKOS_DEVICES=${KOKKOS_DEVICES} CXX=${CXX} KOKKOS_PATH=${KOKKOS_PATH}\ + CXXFLAGS=${OPT_FLAG} -f ${KOKKOS_PATH}/benchmarks/bytes_and_flops/Makefile -j 16 +cd ../.. + +mkdir build/miniMD +cd build/miniMD +make KOKKOS_ARCH=${KOKKOS_ARCH} KOKKOS_DEVICES=${KOKKOS_DEVICES} CXX=${CXX} KOKKOS_PATH=${KOKKOS_PATH} \ + CXXFLAGS=${OPT_FLAG} -f ${MINIMD_PATH}/Makefile -j 16 +cd ../../ + +mkdir build/miniFE +cd build/miniFE +make KOKKOS_ARCH=${KOKKOS_ARCH} KOKKOS_DEVICES=${KOKKOS_DEVICES} CXX=${CXX} KOKKOS_PATH=${KOKKOS_PATH} \ + CXXFLAGS=${OPT_FLAG} -f ${MINIFE_PATH}/src/Makefile -j 16 +cd ../../ + + diff --git a/lib/kokkos/benchmarks/benchmark_suite/scripts/checkout_repos.bash b/lib/kokkos/benchmarks/benchmark_suite/scripts/checkout_repos.bash new file mode 100755 index 0000000000..9b52a36d89 --- /dev/null +++ b/lib/kokkos/benchmarks/benchmark_suite/scripts/checkout_repos.bash @@ -0,0 +1,37 @@ +#!/bin/bash + +# Kokkos +if [ ! -d "kokkos" ]; then + git clone https://github.com/kokkos/kokkos +fi +cd kokkos +git checkout develop +git pull +cd .. + +# KokkosKernels +if [ ! -d "kokkos-kernels" ]; then +git clone https://github.com/kokkos/kokkos-kernels +fi +cd kokkos-kernels +git pull +cd .. + +# MiniMD +if [ ! -d "miniMD" ]; then + git clone https://github.com/mantevo/miniMD +fi +cd miniMD +git pull +cd .. + +# MiniFE +if [ ! -d "miniFE" ]; then + git clone https://github.com/mantevo/miniFE +fi +cd miniFE +git pull +cd .. + + + diff --git a/lib/kokkos/benchmarks/benchmark_suite/scripts/run_benchmark.bash b/lib/kokkos/benchmarks/benchmark_suite/scripts/run_benchmark.bash new file mode 100755 index 0000000000..6afa05f5fc --- /dev/null +++ b/lib/kokkos/benchmarks/benchmark_suite/scripts/run_benchmark.bash @@ -0,0 +1,14 @@ +#!/bin/bash +SCRIPT_PATH=$1 +KOKKOS_DEVICES=$2 +KOKKOS_ARCH=$3 +COMPILER=$4 +if [[ $# < 4 ]]; then + echo "Usage: ./run_benchmark.bash PATH_TO_SCRIPTS KOKKOS_DEVICES KOKKOS_ARCH COMPILER" +else + +${SCRIPT_PATH}/checkout_repos.bash +${SCRIPT_PATH}/build_code.bash --arch=${KOKKOS_ARCH} --device-list=${KOKKOS_DEVICES} --compiler=${COMPILER} +${SCRIPT_PATH}/run_tests.bash + +fi \ No newline at end of file diff --git a/lib/kokkos/benchmarks/benchmark_suite/scripts/run_tests.bash b/lib/kokkos/benchmarks/benchmark_suite/scripts/run_tests.bash new file mode 100755 index 0000000000..9dded535e8 --- /dev/null +++ b/lib/kokkos/benchmarks/benchmark_suite/scripts/run_tests.bash @@ -0,0 +1,44 @@ +#!/bin/bash + +# BytesAndFlops +cd build/bytes_and_flops + +USE_CUDA=`grep "_CUDA" KokkosCore_config.h | wc -l` + +if [[ ${USE_CUDA} > 0 ]]; then + BAF_EXE=bytes_and_flops.cuda + TEAM_SIZE=256 +else + BAF_EXE=bytes_and_flops.host + TEAM_SIZE=1 +fi + +BAF_PERF_1=`./${BAF_EXE} 2 100000 1024 1 1 1 1 ${TEAM_SIZE} 6000 | awk '{print $12/174.5}'` +BAF_PERF_2=`./${BAF_EXE} 2 100000 1024 16 1 8 64 ${TEAM_SIZE} 6000 | awk '{print $14/1142.65}'` + +echo "BytesAndFlops: ${BAF_PERF_1} ${BAF_PERF_2}" +cd ../.. + + +# MiniMD +cd build/miniMD +cp ../../miniMD/kokkos/Cu_u6.eam ./ +MD_PERF_1=`./miniMD --half_neigh 0 -s 60 --ntypes 1 -t ${OMP_NUM_THREADS} -i ../../miniMD/kokkos/in.eam.miniMD | grep PERF_SUMMARY | awk '{print $10/21163341}'` +MD_PERF_2=`./miniMD --half_neigh 0 -s 20 --ntypes 1 -t ${OMP_NUM_THREADS} -i ../../miniMD/kokkos/in.eam.miniMD | grep PERF_SUMMARY | awk '{print $10/13393417}'` + +echo "MiniMD: ${MD_PERF_1} ${MD_PERF_2}" +cd ../.. + +# MiniFE +cd build/miniFE +rm *.yaml +./miniFE.x -nx 100 &> /dev/null +FE_PERF_1=`grep "CG Mflop" *.yaml | awk '{print $4/14174}'` +rm *.yaml +./miniFE.x -nx 50 &> /dev/null +FE_PERF_2=`grep "CG Mflop" *.yaml | awk '{print $4/11897}'` +cd ../.. +echo "MiniFE: ${FE_PERF_1} ${FE_PERF_2}" + +PERF_RESULT=`echo "${BAF_PERF_1} ${BAF_PERF_2} ${MD_PERF_1} ${MD_PERF_2} ${FE_PERF_1} ${FE_PERF_2}" | awk '{print ($1+$2+$3+$4+$5+$6)/6}'` +echo "Total Result: " ${PERF_RESULT} diff --git a/lib/kokkos/benchmarks/bytes_and_flops/Makefile b/lib/kokkos/benchmarks/bytes_and_flops/Makefile index 5ddf78f28e..6cbef56ff0 100644 --- a/lib/kokkos/benchmarks/bytes_and_flops/Makefile +++ b/lib/kokkos/benchmarks/bytes_and_flops/Makefile @@ -1,7 +1,18 @@ -KOKKOS_PATH = ${HOME}/kokkos -SRC = $(wildcard *.cpp) KOKKOS_DEVICES=Cuda KOKKOS_CUDA_OPTIONS=enable_lambda +KOKKOS_ARCH = "SNB,Kepler35" + + +MAKEFILE_PATH := $(subst Makefile,,$(abspath $(lastword $(MAKEFILE_LIST)))) + +ifndef KOKKOS_PATH + KOKKOS_PATH = $(MAKEFILE_PATH)../.. +endif + +SRC = $(wildcard $(MAKEFILE_PATH)*.cpp) +HEADERS = $(wildcard $(MAKEFILE_PATH)*.hpp) + +vpath %.cpp $(sort $(dir $(SRC))) default: build echo "Start Build" @@ -9,22 +20,19 @@ default: build ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES))) CXX = ${KOKKOS_PATH}/bin/nvcc_wrapper EXE = bytes_and_flops.cuda -KOKKOS_DEVICES = "Cuda,OpenMP" -KOKKOS_ARCH = "SNB,Kepler35" else CXX = g++ EXE = bytes_and_flops.host -KOKKOS_DEVICES = "OpenMP" -KOKKOS_ARCH = "SNB" endif -CXXFLAGS = -O3 -g +CXXFLAGS ?= -O3 -g +override CXXFLAGS += -I$(MAKEFILE_PATH) DEPFLAGS = -M LINK = ${CXX} LINKFLAGS = -OBJ = $(SRC:.cpp=.o) +OBJ = $(notdir $(SRC:.cpp=.o)) LIB = include $(KOKKOS_PATH)/Makefile.kokkos @@ -39,5 +47,5 @@ clean: kokkos-clean # Compilation rules -%.o:%.cpp $(KOKKOS_CPP_DEPENDS) bench.hpp bench_unroll_stride.hpp bench_stride.hpp - $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) $(EXTRA_INC) -c $< +%.o:%.cpp $(KOKKOS_CPP_DEPENDS) $(HEADERS) + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) $(EXTRA_INC) -c $< -o $(notdir $@) diff --git a/lib/kokkos/benchmarks/bytes_and_flops/bench.hpp b/lib/kokkos/benchmarks/bytes_and_flops/bench.hpp index e3fe42a652..59b4d50c44 100644 --- a/lib/kokkos/benchmarks/bytes_and_flops/bench.hpp +++ b/lib/kokkos/benchmarks/bytes_and_flops/bench.hpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER diff --git a/lib/kokkos/benchmarks/bytes_and_flops/bench_stride.hpp b/lib/kokkos/benchmarks/bytes_and_flops/bench_stride.hpp index b60ec84994..6509c654e7 100644 --- a/lib/kokkos/benchmarks/bytes_and_flops/bench_stride.hpp +++ b/lib/kokkos/benchmarks/bytes_and_flops/bench_stride.hpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER diff --git a/lib/kokkos/benchmarks/bytes_and_flops/bench_unroll_stride.hpp b/lib/kokkos/benchmarks/bytes_and_flops/bench_unroll_stride.hpp index 0992c5b54b..c6651da1e7 100644 --- a/lib/kokkos/benchmarks/bytes_and_flops/bench_unroll_stride.hpp +++ b/lib/kokkos/benchmarks/bytes_and_flops/bench_unroll_stride.hpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER diff --git a/lib/kokkos/benchmarks/bytes_and_flops/main.cpp b/lib/kokkos/benchmarks/bytes_and_flops/main.cpp index 8db5ce0eb5..4f46b38717 100644 --- a/lib/kokkos/benchmarks/bytes_and_flops/main.cpp +++ b/lib/kokkos/benchmarks/bytes_and_flops/main.cpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER diff --git a/lib/kokkos/benchmarks/gather/gather.hpp b/lib/kokkos/benchmarks/gather/gather.hpp index 406bd28983..bbbd65850f 100644 --- a/lib/kokkos/benchmarks/gather/gather.hpp +++ b/lib/kokkos/benchmarks/gather/gather.hpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER diff --git a/lib/kokkos/benchmarks/gather/gather_unroll.hpp b/lib/kokkos/benchmarks/gather/gather_unroll.hpp index 1d01b26ca7..1d9c99adf9 100644 --- a/lib/kokkos/benchmarks/gather/gather_unroll.hpp +++ b/lib/kokkos/benchmarks/gather/gather_unroll.hpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER diff --git a/lib/kokkos/benchmarks/gather/main.cpp b/lib/kokkos/benchmarks/gather/main.cpp index 88eb0493c1..ca5238e7fd 100644 --- a/lib/kokkos/benchmarks/gather/main.cpp +++ b/lib/kokkos/benchmarks/gather/main.cpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER diff --git a/lib/kokkos/benchmarks/policy_performance/main.cpp b/lib/kokkos/benchmarks/policy_performance/main.cpp index b0ed9bb512..2f5395734a 100644 --- a/lib/kokkos/benchmarks/policy_performance/main.cpp +++ b/lib/kokkos/benchmarks/policy_performance/main.cpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER diff --git a/lib/kokkos/benchmarks/policy_performance/policy_perf_test.hpp b/lib/kokkos/benchmarks/policy_performance/policy_perf_test.hpp index 8c79f3b88d..1ab437928d 100644 --- a/lib/kokkos/benchmarks/policy_performance/policy_perf_test.hpp +++ b/lib/kokkos/benchmarks/policy_performance/policy_perf_test.hpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER @@ -69,11 +69,11 @@ void test_policy(int team_range, int thread_range, int vector_range, int team_size, int vector_size, int test_type, ViewType1 &v1, ViewType2 &v2, ViewType3 &v3, double &result, double &result_expect, double &time) { - + typedef Kokkos::TeamPolicy t_policy; typedef typename t_policy::member_type t_team; Kokkos::Timer timer; - + for(int orep = 0; orep(v1) #if 0 // This does not compile with pre Cuda 8.0 - see Github Issue #913 for explanation diff --git a/lib/kokkos/bin/hpcbind b/lib/kokkos/bin/hpcbind index b88b334f8b..92f9f81ac9 100755 --- a/lib/kokkos/bin/hpcbind +++ b/lib/kokkos/bin/hpcbind @@ -26,6 +26,7 @@ fi # Get parent cpuset HPCBIND_HWLOC_PARENT_CPUSET="" if [[ ${HPCBIND_HAS_HWLOC} -eq 1 ]]; then + HPCBIND_HWLOC_VERSION="$(hwloc-ls --version | cut -d ' ' -f 2)" MY_PID="$BASHPID" HPCBIND_HWLOC_PARENT_CPUSET="$(hwloc-ps -a --cpuset | grep ${MY_PID} | cut -f 2)" fi @@ -45,8 +46,11 @@ declare -i NUM_GPUS=0 HPCBIND_VISIBLE_GPUS="" if [[ ${HPCBIND_HAS_NVIDIA} -eq 1 ]]; then NUM_GPUS=$(nvidia-smi -L | wc -l); - GPU_LIST="$( seq 0 $((NUM_GPUS-1)) )" - HPCBIND_VISIBLE_GPUS=${CUDA_VISIBLE_DEVICES:-${GPU_LIST}} + HPCBIND_HAS_NVIDIA=$((!$?)) + if [[ ${HPCBIND_HAS_NVIDIA} -eq 1 ]]; then + GPU_LIST="$( seq 0 $((NUM_GPUS-1)) )" + HPCBIND_VISIBLE_GPUS=${CUDA_VISIBLE_DEVICES:-${GPU_LIST}} + fi fi declare -i HPCBIND_ENABLE_GPU_MAPPING=$((NUM_GPUS > 0)) @@ -57,33 +61,38 @@ declare -i HPCBIND_ENABLE_GPU_MAPPING=$((NUM_GPUS > 0)) # supports sbatch, bsub, aprun ################################################################################ HPCBIND_QUEUE_NAME="" -declare -i HPCBIND_QUEUE_INDEX=0 +declare -i HPCBIND_QUEUE_RANK=0 +declare -i HPCBIND_QUEUE_SIZE=0 declare -i HPCBIND_QUEUE_MAPPING=0 if [[ ! -z "${PMI_RANK}" ]]; then HPCBIND_QUEUE_MAPPING=1 HPCBIND_QUEUE_NAME="mpich" - HPCBIND_QUEUE_INDEX=${PMI_RANK} + HPCBIND_QUEUE_RANK=${PMI_RANK} + HPCBIND_QUEUE_SIZE=${PMI_SIZE} elif [[ ! -z "${OMPI_COMM_WORLD_RANK}" ]]; then HPCBIND_QUEUE_MAPPING=1 HPCBIND_QUEUE_NAME="openmpi" - HPCBIND_QUEUE_INDEX=${OMPI_COMM_WORLD_RANK} + HPCBIND_QUEUE_RANK=${OMPI_COMM_WORLD_RANK} + HPCBIND_QUEUE_SIZE=${OMPI_COMM_WORLD_SIZE} elif [[ ! -z "${MV2_COMM_WORLD_RANK}" ]]; then HPCBIND_QUEUE_MAPPING=1 HPCBIND_QUEUE_NAME="mvapich2" - HPCBIND_QUEUE_INDEX=${MV2_COMM_WORLD_RANK} + HPCBIND_QUEUE_RANK=${MV2_COMM_WORLD_RANK} + HPCBIND_QUEUE_SIZE=${MV2_COMM_WORLD_SIZE} elif [[ ! -z "${SLURM_LOCAL_ID}" ]]; then HPCBIND_QUEUE_MAPPING=1 HPCBIND_QUEUE_NAME="slurm" - HPCBIND_QUEUE_INDEX=${SLURM_LOCAL_ID} -elif [[ ! -z "${LBS_JOBINDEX}" ]]; then - HPCBIND_QUEUE_MAPPING=1 - HPCBIND_QUEUE_NAME="bsub" - HPCBIND_QUEUE_INDEX=${LBS_JOBINDEX} + HPCBIND_QUEUE_RANK=${SLURM_PROCID} + HPCBIND_QUEUE_SIZE=${SLURM_NPROCS} elif [[ ! -z "${ALPS_APP_PE}" ]]; then HPCBIND_QUEUE_MAPPING=1 HPCBIND_QUEUE_NAME="aprun" - HPCBIND_QUEUE_INDEX=${ALPS_APP_PE} + HPCBIND_QUEUE_RANK=${ALPS_APP_PE} +elif [[ ! -z "${LBS_JOBINDEX}" ]]; then + HPCBIND_QUEUE_MAPPING=1 + HPCBIND_QUEUE_NAME="bsub" + HPCBIND_QUEUE_RANK=${LBS_JOBINDEX} fi ################################################################################ @@ -113,8 +122,8 @@ function show_help { echo " --no-gpu-mapping Do not set CUDA_VISIBLE_DEVICES" echo " --openmp=M.m Set env variables for the given OpenMP version" echo " Default: 4.0" - echo " --openmp-percent=N Integer percentage of cpuset to use for OpenMP" - echo " threads Default: 100" + echo " --openmp-ratio=N/D Ratio of the cpuset to use for OpenMP" + echo " Default: 1" echo " --openmp-places= Op=threads|cores|sockets. Default: threads" echo " --no-openmp-proc-bind Set OMP_PROC_BIND to false and unset OMP_PLACES" echo " --force-openmp-num-threads=N" @@ -123,8 +132,8 @@ function show_help { echo " Override logic for selecting OMP_PROC_BIND" echo " --no-openmp-nested Set OMP_NESTED to false" echo " --output-prefix=

    Save the output to files of the form" - echo " P-N.log, P-N.out and P-N.err where P is the prefix" - echo " and N is the queue index or mpi rank (no spaces)" + echo " P.hpcbind.N, P.stdout.N and P.stderr.N where P is " + echo " the prefix and N is the rank (no spaces)" echo " --output-mode= How console output should be handled." echo " Options are all, rank0, and none. Default: rank0" echo " --lstopo Show bindings in lstopo" @@ -132,20 +141,27 @@ function show_help { echo " -h|--help Show this message" echo "" echo "Sample Usage:" + echo "" echo " Split the current process cpuset into 4 and use the 3rd partition" echo " ${cmd} --distribute=4 --distribute-partition=2 -v -- command ..." + echo "" echo " Launch 16 jobs over 4 nodes with 4 jobs per node using only the even pus" echo " and save the output to rank specific files" echo " mpiexec -N 16 -npernode 4 ${cmd} --whole-system --proc-bind=pu:even \\" echo " --distribute=4 -v --output-prefix=output -- command ..." + echo "" echo " Bind the process to all even cores" echo " ${cmd} --proc-bind=core:even -v -- command ..." + echo "" echo " Bind the the even cores of socket 0 and the odd cores of socket 1" echo " ${cmd} --proc-bind='socket:0.core:even socket:1.core:odd' -v -- command ..." + echo "" echo " Skip GPU 0 when mapping visible devices" echo " ${cmd} --distribute=4 --distribute-partition=0 --visible-gpus=1,2 -v -- command ..." + echo "" echo " Display the current bindings" echo " ${cmd} --proc-bind=numa:0 -- command" + echo "" echo " Display the current bindings using lstopo" echo " ${cmd} --proc-bind=numa:0.core:odd --lstopo" echo "" @@ -167,12 +183,13 @@ declare -i HPCBIND_DISTRIBUTE=1 declare -i HPCBIND_PARTITION=-1 HPCBIND_PROC_BIND="all" HPCBIND_OPENMP_VERSION=4.0 -declare -i HPCBIND_OPENMP_PERCENT=100 +declare -i HPCBIND_OPENMP_RATIO_NUMERATOR=1 +declare -i HPCBIND_OPENMP_RATIO_DENOMINATOR=1 HPCBIND_OPENMP_PLACES=${OMP_PLACES:-threads} declare -i HPCBIND_OPENMP_PROC_BIND=1 -declare -i HPCBIND_OPENMP_FORCE_NUM_THREADS=-1 +HPCBIND_OPENMP_FORCE_NUM_THREADS="" HPCBIND_OPENMP_FORCE_PROC_BIND="" -HPCBIND_OPENMP_NESTED=${OMP_NESTED:-true} +declare -i HPCBIND_OPENMP_NESTED=1 declare -i HPCBIND_VERBOSE=0 declare -i HPCBIND_LSTOPO=0 @@ -199,6 +216,9 @@ for i in "$@"; do ;; --distribute=*) HPCBIND_DISTRIBUTE="${i#*=}" + if [[ ${HPCBIND_DISTRIBUTE} -le 0 ]]; then + HPCBIND_DISTRIBUTE=1 + fi shift ;; # which partition to use @@ -222,8 +242,18 @@ for i in "$@"; do HPCBIND_OPENMP_VERSION="${i#*=}" shift ;; - --openmp-percent=*) - HPCBIND_OPENMP_PERCENT="${i#*=}" + --openmp-ratio=*) + IFS=/ read HPCBIND_OPENMP_RATIO_NUMERATOR HPCBIND_OPENMP_RATIO_DENOMINATOR <<< "${i#*=}" + if [[ ${HPCBIND_OPENMP_RATIO_NUMERATOR} -le 0 ]]; then + HPCBIND_OPENMP_RATIO_NUMERATOR=1 + fi + if [[ ${HPCBIND_OPENMP_RATIO_DENOMINATOR} -le 0 ]]; then + HPCBIND_OPENMP_RATIO_DENOMINATOR=1 + fi + if [[ ${HPCBIND_OPENMP_RATIO_NUMERATOR} -gt ${HPCBIND_OPENMP_RATIO_DENOMINATOR} ]]; then + HPCBIND_OPENMP_RATIO_NUMERATOR=1 + HPCBIND_OPENMP_RATIO_DENOMINATOR=1 + fi shift ;; --openmp-places=*) @@ -243,7 +273,7 @@ for i in "$@"; do shift ;; --no-openmp-nested) - HPCBIND_OPENMP_NESTED="false" + HPCBIND_OPENMP_NESTED=0 shift ;; --output-prefix=*) @@ -292,7 +322,7 @@ if [[ "${HPCBIND_OUTPUT_MODE}" == "none" ]]; then HPCBIND_TEE=0 elif [[ "${HPCBIND_OUTPUT_MODE}" == "all" ]]; then HPCBIND_TEE=1 -elif [[ ${HPCBIND_QUEUE_INDEX} -eq 0 ]]; then +elif [[ ${HPCBIND_QUEUE_RANK} -eq 0 ]]; then #default to rank0 printing to screen HPCBIND_TEE=1 fi @@ -303,9 +333,18 @@ if [[ "${HPCBIND_OUTPUT_PREFIX}" == "" ]]; then HPCBIND_ERR=/dev/null HPCBIND_OUT=/dev/null else - HPCBIND_LOG="${HPCBIND_OUTPUT_PREFIX}-${HPCBIND_QUEUE_INDEX}.hpc.log" - HPCBIND_ERR="${HPCBIND_OUTPUT_PREFIX}-${HPCBIND_QUEUE_INDEX}.err" - HPCBIND_OUT="${HPCBIND_OUTPUT_PREFIX}-${HPCBIND_QUEUE_INDEX}.out" + if [[ ${HPCBIND_QUEUE_SIZE} -gt 0 ]]; then + HPCBIND_STR_QUEUE_SIZE="${HPCBIND_QUEUE_SIZE}" + HPCBIND_STR_QUEUE_RANK=$(printf %0*d ${#HPCBIND_STR_QUEUE_SIZE} ${HPCBIND_QUEUE_RANK}) + + HPCBIND_LOG="${HPCBIND_OUTPUT_PREFIX}.hpcbind.${HPCBIND_STR_QUEUE_RANK}" + HPCBIND_ERR="${HPCBIND_OUTPUT_PREFIX}.stderr.${HPCBIND_STR_QUEUE_RANK}" + HPCBIND_OUT="${HPCBIND_OUTPUT_PREFIX}.stdout.${HPCBIND_STR_QUEUE_RANK}" + else + HPCBIND_LOG="${HPCBIND_OUTPUT_PREFIX}.hpcbind.${HPCBIND_QUEUE_RANK}" + HPCBIND_ERR="${HPCBIND_OUTPUT_PREFIX}.stderr.${HPCBIND_QUEUE_RANK}" + HPCBIND_OUT="${HPCBIND_OUTPUT_PREFIX}.stdout.${HPCBIND_QUEUE_RANK}" + fi > ${HPCBIND_LOG} fi @@ -333,27 +372,12 @@ if [[ ${HPCBIND_ENABLE_GPU_MAPPING} -eq 1 ]]; then NUM_GPUS=${#HPCBIND_VISIBLE_GPUS[@]} fi -################################################################################ -# Check OpenMP percent -################################################################################ -if [[ ${HPCBIND_OPENMP_PERCENT} -lt 1 ]]; then - HPCBIND_OPENMP_PERCENT=1 -elif [[ ${HPCBIND_OPENMP_PERCENT} -gt 100 ]]; then - HPCBIND_OPENMP_PERCENT=100 -fi - -################################################################################ -# Check distribute -################################################################################ -if [[ ${HPCBIND_DISTRIBUTE} -le 0 ]]; then - HPCBIND_DISTRIBUTE=1 -fi ################################################################################ #choose the correct partition ################################################################################ if [[ ${HPCBIND_PARTITION} -lt 0 && ${HPCBIND_QUEUE_MAPPING} -eq 1 ]]; then - HPCBIND_PARTITION=${HPCBIND_QUEUE_INDEX} + HPCBIND_PARTITION=${HPCBIND_QUEUE_RANK} elif [[ ${HPCBIND_PARTITION} -lt 0 ]]; then HPCBIND_PARTITION=0 fi @@ -381,23 +405,40 @@ if [[ ${HPCBIND_ENABLE_HWLOC_BIND} -eq 1 ]]; then else HPCBIND_HWLOC_CPUSET="${BINDING}" fi - HPCBIND_NUM_PUS=$(hwloc-ls --restrict ${HPCBIND_HWLOC_CPUSET} --only pu | wc -l) + HPCBIND_NUM_PUS=$(hwloc-calc -q -N pu ${HPCBIND_HWLOC_CPUSET} ) + if [ $? -ne 0 ]; then + HPCBIND_NUM_PUS=1 + fi + HPCBIND_NUM_CORES=$(hwloc-calc -q -N core ${HPCBIND_HWLOC_CPUSET} ) + if [ $? -ne 0 ]; then + HPCBIND_NUM_CORES=1 + fi + HPCBIND_NUM_NUMAS=$(hwloc-calc -q -N numa ${HPCBIND_HWLOC_CPUSET} ) + if [ $? -ne 0 ]; then + HPCBIND_NUM_NUMAS=1 + fi + HPCBIND_NUM_SOCKETS=$(hwloc-calc -q -N socket ${HPCBIND_HWLOC_CPUSET} ) + if [ $? -ne 0 ]; then + HPCBIND_NUM_SOCKETS=1 + fi else HPCBIND_NUM_PUS=$(cat /proc/cpuinfo | grep -c processor) + HPCBIND_NUM_CORES=${HPCBIND_NUM_PUS} + HPCBIND_NUM_NUMAS=1 + HPCBIND_NUM_SOCKETS=1 fi -declare -i HPCBIND_OPENMP_NUM_THREADS=$((HPCBIND_NUM_PUS * HPCBIND_OPENMP_PERCENT)) -HPCBIND_OPENMP_NUM_THREADS=$((HPCBIND_OPENMP_NUM_THREADS / 100)) - -if [[ ${HPCBIND_OPENMP_NUM_THREADS} -lt 1 ]]; then - HPCBIND_OPENMP_NUM_THREADS=1 -elif [[ ${HPCBIND_OPENMP_NUM_THREADS} -gt ${HPCBIND_NUM_PUS} ]]; then - HPCBIND_OPENMP_NUM_THREADS=${HPCBIND_NUM_PUS} -fi - -if [[ ${HPCBIND_OPENMP_FORCE_NUM_THREADS} -gt 0 ]]; then +if [[ ${HPCBIND_OPENMP_FORCE_NUM_THREADS} != "" ]]; then HPCBIND_OPENMP_NUM_THREADS=${HPCBIND_OPENMP_FORCE_NUM_THREADS} +else + declare -i HPCBIND_OPENMP_NUM_THREADS=$((HPCBIND_NUM_PUS * HPCBIND_OPENMP_RATIO_NUMERATOR / HPCBIND_OPENMP_RATIO_DENOMINATOR)) + + if [[ ${HPCBIND_OPENMP_NUM_THREADS} -lt 1 ]]; then + HPCBIND_OPENMP_NUM_THREADS=1 + elif [[ ${HPCBIND_OPENMP_NUM_THREADS} -gt ${HPCBIND_NUM_PUS} ]]; then + HPCBIND_OPENMP_NUM_THREADS=${HPCBIND_NUM_PUS} + fi fi ################################################################################ @@ -405,7 +446,11 @@ fi ################################################################################ # set OMP_NUM_THREADS -export OMP_NUM_THREADS=${HPCBIND_OPENMP_NUM_THREADS} +if [[ ${HPCBIND_OPENMP_NESTED} -eq 1 ]]; then + export OMP_NUM_THREADS="${HPCBIND_OPENMP_NUM_THREADS},1" +else + export OMP_NUM_THREADS=${HPCBIND_OPENMP_NUM_THREADS} +fi # set OMP_PROC_BIND and OMP_PLACES if [[ ${HPCBIND_OPENMP_PROC_BIND} -eq 1 ]]; then @@ -413,7 +458,11 @@ if [[ ${HPCBIND_OPENMP_PROC_BIND} -eq 1 ]]; then #default proc bind logic if [[ "${HPCBIND_OPENMP_VERSION}" == "4.0" || "${HPCBIND_OPENMP_VERSION}" > "4.0" ]]; then export OMP_PLACES="${HPCBIND_OPENMP_PLACES}" - export OMP_PROC_BIND="spread" + if [[ ${HPCBIND_OPENMP_NESTED} -eq 1 ]]; then + export OMP_PROC_BIND="spread,spread" + else + export OMP_PROC_BIND="spread" + fi else export OMP_PROC_BIND="true" unset OMP_PLACES @@ -429,9 +478,17 @@ else unset OMP_PROC_BIND fi -# set OMP_NESTED -export OMP_NESTED=${HPCBIND_OPENMP_NESTED} +# set up hot teams (intel specific) +if [[ ${HPCBIND_OPENMP_NESTED} -eq 1 ]]; then + export OMP_NESTED="true" + export OMP_MAX_ACTIVE_LEVELS=2 + export KMP_HOT_TEAMS=1 + export KMP_HOT_TEAMS_MAX_LEVEL=2 +else + export OMP_NESTED="false" +fi +# set OMP_NESTED ################################################################################ # Set CUDA environment variables @@ -442,7 +499,7 @@ if [[ ${HPCBIND_ENABLE_GPU_MAPPING} -eq 1 ]]; then declare -i GPU_ID=$((HPCBIND_PARTITION % NUM_GPUS)) export CUDA_VISIBLE_DEVICES="${HPCBIND_VISIBLE_GPUS[${GPU_ID}]}" else - declare -i MY_TASK_ID=$((HPCBIND_QUEUE_INDEX * HPCBIND_DISTRIBUTE + HPCBIND_PARTITION)) + declare -i MY_TASK_ID=$((HPCBIND_QUEUE_RANK * HPCBIND_DISTRIBUTE + HPCBIND_PARTITION)) declare -i GPU_ID=$((MY_TASK_ID % NUM_GPUS)) export CUDA_VISIBLE_DEVICES="${HPCBIND_VISIBLE_GPUS[${GPU_ID}]}" fi @@ -451,12 +508,17 @@ fi ################################################################################ # Set hpcbind environment variables ################################################################################ +export HPCBIND_HWLOC_VERSION=${HPCBIND_HWLOC_VERSION} export HPCBIND_HAS_HWLOC=${HPCBIND_HAS_HWLOC} export HPCBIND_HAS_NVIDIA=${HPCBIND_HAS_NVIDIA} export HPCBIND_NUM_PUS=${HPCBIND_NUM_PUS} +export HPCBIND_NUM_CORES=${HPCBIND_NUM_CORES} +export HPCBIND_NUM_NUMAS=${HPCBIND_NUM_NUMAS} +export HPCBIND_NUM_SOCKETS=${HPCBIND_NUM_SOCKETS} export HPCBIND_HWLOC_CPUSET="${HPCBIND_HWLOC_CPUSET}" export HPCBIND_HWLOC_DISTRIBUTE=${HPCBIND_DISTRIBUTE} export HPCBIND_HWLOC_DISTRIBUTE_PARTITION=${HPCBIND_PARTITION} +export HPCBIND_OPENMP_RATIO="${HPCBIND_OPENMP_RATIO_NUMERATOR}/${HPCBIND_OPENMP_RATIO_DENOMINATOR}" if [[ "${HPCBIND_HWLOC_PARENT_CPUSET}" == "" ]]; then export HPCBIND_HWLOC_PARENT_CPUSET="all" else @@ -467,7 +529,8 @@ export HPCBIND_NVIDIA_ENABLE_GPU_MAPPING=${HPCBIND_ENABLE_GPU_MAPPING} export HPCBIND_NVIDIA_VISIBLE_GPUS=$(echo "${HPCBIND_VISIBLE_GPUS[*]}" | tr ' ' ',') export HPCBIND_OPENMP_VERSION="${HPCBIND_OPENMP_VERSION}" if [[ "${HPCBIND_QUEUE_NAME}" != "" ]]; then - export HPCBIND_QUEUE_INDEX=${HPCBIND_QUEUE_INDEX} + export HPCBIND_QUEUE_RANK=${HPCBIND_QUEUE_RANK} + export HPCBIND_QUEUE_SIZE=${HPCBIND_QUEUE_SIZE} export HPCBIND_QUEUE_NAME="${HPCBIND_QUEUE_NAME}" export HPCBIND_QUEUE_MAPPING=${HPCBIND_QUEUE_MAPPING} fi @@ -487,10 +550,16 @@ if [[ ${HPCBIND_TEE} -eq 0 || ${HPCBIND_VERBOSE} -eq 0 ]]; then echo "${TMP_ENV}" | grep -E "^CUDA_" >> ${HPCBIND_LOG} echo "[OPENMP]" >> ${HPCBIND_LOG} echo "${TMP_ENV}" | grep -E "^OMP_" >> ${HPCBIND_LOG} + echo "[GOMP] (gcc, g++, and gfortran)" >> ${HPCBIND_LOG} + echo "${TMP_ENV}" | grep -E "^GOMP_" >> ${HPCBIND_LOG} + echo "[KMP] (icc, icpc, and ifort)" >> ${HPCBIND_LOG} + echo "${TMP_ENV}" | grep -E "^KMP_" >> ${HPCBIND_LOG} + echo "[XLSMPOPTS] (xlc, xlc++, and xlf)" >> ${HPCBIND_LOG} + echo "${TMP_ENV}" | grep -E "^XLSMPOPTS" >> ${HPCBIND_LOG} if [[ ${HPCBIND_HAS_HWLOC} -eq 1 ]]; then echo "[BINDINGS]" >> ${HPCBIND_LOG} - hwloc-ls --restrict "${HPCBIND_HWLOC_CPUSET}" --only pu >> ${HPCBIND_LOG} + hwloc-ls --restrict "${HPCBIND_HWLOC_CPUSET}" >> ${HPCBIND_LOG} else echo "Unable to show bindings, hwloc not available." >> ${HPCBIND_LOG} fi @@ -503,10 +572,16 @@ else echo "${TMP_ENV}" | grep -E "^CUDA_" > >(tee -a ${HPCBIND_LOG}) echo "[OPENMP]" > >(tee -a ${HPCBIND_LOG}) echo "${TMP_ENV}" | grep -E "^OMP_" > >(tee -a ${HPCBIND_LOG}) + echo "[GOMP] (gcc, g++, and gfortran)" > >(tee -a ${HPCBIND_LOG}) + echo "${TMP_ENV}" | grep -E "^GOMP_" > >(tee -a ${HPCBIND_LOG}) + echo "[KMP] (icc, icpc, and ifort)" > >(tee -a ${HPCBIND_LOG}) + echo "${TMP_ENV}" | grep -E "^KMP_" > >(tee -a ${HPCBIND_LOG}) + echo "[XLSMPOPTS] (xlc, xlc++, and xlf)" > >(tee -a ${HPCBIND_LOG}) + echo "${TMP_ENV}" | grep -E "^XLSMPOPTS" > >(tee -a ${HPCBIND_LOG}) if [[ ${HPCBIND_HAS_HWLOC} -eq 1 ]]; then echo "[BINDINGS]" > >(tee -a ${HPCBIND_LOG}) - hwloc-ls --restrict "${HPCBIND_HWLOC_CPUSET}" --only pu > >(tee -a ${HPCBIND_LOG}) + hwloc-ls --restrict "${HPCBIND_HWLOC_CPUSET}" --no-io --no-bridges > >(tee -a ${HPCBIND_LOG}) else echo "Unable to show bindings, hwloc not available." > >(tee -a ${HPCBIND_LOG}) fi diff --git a/lib/kokkos/bin/nvcc_wrapper b/lib/kokkos/bin/nvcc_wrapper index 76e33f3c66..d339da4fcd 100755 --- a/lib/kokkos/bin/nvcc_wrapper +++ b/lib/kokkos/bin/nvcc_wrapper @@ -39,6 +39,12 @@ cuda_args="" # Arguments for both NVCC and Host compiler shared_args="" +# Argument -c +compile_arg="" + +# Argument -o +output_arg="" + # Linker arguments xlinker_args="" @@ -66,6 +72,7 @@ dry_run=0 # Skip NVCC compilation and use host compiler directly host_only=0 +host_only_args="" # Enable workaround for CUDA 6.5 for pragma ident replace_pragma_ident=0 @@ -81,6 +88,11 @@ optimization_applied=0 # Check if we have -std=c++X or --std=c++X already stdcxx_applied=0 +# Run nvcc a second time to generate dependencies if needed +depfile_separate=0 +depfile_output_arg="" +depfile_target_arg="" + #echo "Arguments: $# $@" while [ $# -gt 0 ] @@ -112,12 +124,31 @@ do fi ;; #Handle shared args (valid for both nvcc and the host compiler) - -D*|-c|-I*|-L*|-l*|-g|--help|--version|-E|-M|-shared) + -D*|-I*|-L*|-l*|-g|--help|--version|-E|-M|-shared) shared_args="$shared_args $1" ;; - #Handle shared args that have an argument - -o|-MT) - shared_args="$shared_args $1 $2" + #Handle compilation argument + -c) + compile_arg="$1" + ;; + #Handle output argument + -o) + output_arg="$output_arg $1 $2" + shift + ;; + # Handle depfile arguments. We map them to a separate call to nvcc. + -MD|-MMD) + depfile_separate=1 + host_only_args="$host_only_args $1" + ;; + -MF) + depfile_output_arg="-o $2" + host_only_args="$host_only_args $1 $2" + shift + ;; + -MT) + depfile_target_arg="$1 $2" + host_only_args="$host_only_args $1 $2" shift ;; #Handle known nvcc args @@ -242,7 +273,7 @@ if [ $first_xcompiler_arg -eq 0 ]; then fi #Compose host only command -host_command="$host_compiler $shared_args $xcompiler_args $host_linker_args $shared_versioned_libraries_host" +host_command="$host_compiler $shared_args $host_only_args $compile_arg $output_arg $xcompiler_args $host_linker_args $shared_versioned_libraries_host" #nvcc does not accept '#pragma ident SOME_MACRO_STRING' but it does accept '#ident SOME_MACRO_STRING' if [ $replace_pragma_ident -eq 1 ]; then @@ -274,10 +305,21 @@ else host_command="$host_command $object_files" fi +if [ $depfile_separate -eq 1 ]; then + # run nvcc a second time to generate dependencies (without compiling) + nvcc_depfile_command="$nvcc_command -M $depfile_target_arg $depfile_output_arg" +else + nvcc_depfile_command="" +fi + +nvcc_command="$nvcc_command $compile_arg $output_arg" + #Print command for dryrun if [ $dry_run -eq 1 ]; then if [ $host_only -eq 1 ]; then echo $host_command + elif [ -n "$nvcc_depfile_command" ]; then + echo $nvcc_command "&&" $nvcc_depfile_command else echo $nvcc_command fi @@ -287,6 +329,8 @@ fi #Run compilation command if [ $host_only -eq 1 ]; then $host_command +elif [ -n "$nvcc_depfile_command" ]; then + $nvcc_command && $nvcc_depfile_command else $nvcc_command fi diff --git a/lib/kokkos/cmake/Makefile.generate_cmake_settings b/lib/kokkos/cmake/Makefile.generate_cmake_settings new file mode 100644 index 0000000000..da076b23db --- /dev/null +++ b/lib/kokkos/cmake/Makefile.generate_cmake_settings @@ -0,0 +1,8 @@ +ifndef KOKKOS_PATH + MAKEFILE_PATH := $(abspath $(lastword $(MAKEFILE_LIST))) + KOKKOS_PATH = $(subst Makefile,,$(MAKEFILE_PATH)).. +endif + +include $(KOKKOS_PATH)/Makefile.kokkos +include $(KOKKOS_PATH)/core/src/Makefile.generate_header_lists +include $(KOKKOS_PATH)/core/src/Makefile.generate_build_files diff --git a/lib/kokkos/cmake/Modules/FindHWLOC.cmake b/lib/kokkos/cmake/Modules/FindHWLOC.cmake index 273dcb5c8a..60df8084d8 100644 --- a/lib/kokkos/cmake/Modules/FindHWLOC.cmake +++ b/lib/kokkos/cmake/Modules/FindHWLOC.cmake @@ -2,7 +2,7 @@ # FindHWLOC # ---------- # -# Try to find HWLOC. +# Try to find HWLOC, based on KOKKOS_HWLOC_DIR # # The following variables are defined: # @@ -10,8 +10,8 @@ # HWLOC_INCLUDE_DIR - HWLOC include directory # HWLOC_LIBRARIES - Libraries needed to use HWLOC -find_path(HWLOC_INCLUDE_DIR hwloc.h) -find_library(HWLOC_LIBRARIES hwloc) +find_path(HWLOC_INCLUDE_DIR hwloc.h PATHS "${KOKKOS_HWLOC_DIR}/include") +find_library(HWLOC_LIBRARIES hwloc PATHS "${KOKKOS_HWLOC_DIR}/lib") include(FindPackageHandleStandardArgs) find_package_handle_standard_args(HWLOC DEFAULT_MSG diff --git a/lib/kokkos/cmake/kokkos.cmake b/lib/kokkos/cmake/kokkos.cmake deleted file mode 100644 index 396822c7fa..0000000000 --- a/lib/kokkos/cmake/kokkos.cmake +++ /dev/null @@ -1,1202 +0,0 @@ - - -# Set which Kokkos backend to use. -set(KOKKOS_ENABLE_CUDA OFF CACHE BOOL "Use Kokkos CUDA backend") -set(KOKKOS_ENABLE_OPENMP ON CACHE BOOL "Use Kokkos OpenMP backend") -set(KOKKOS_ENABLE_PTHREAD OFF CACHE BOOL "Use Kokkos Pthreads backend") -set(KOKKOS_ENABLE_QTHREADS OFF CACHE BOOL "Use Kokkos Qthreads backend") -set(KOKKOS_ENABLE_SERIAL ON CACHE BOOL "Use Kokkos Serial backend") - -# List of possible host architectures. -list(APPEND KOKKOS_HOST_ARCH_LIST - None # No architecture optimization - AMDAVX # AMD chip - ARMv80 # ARMv8.0 Compatible CPU - ARMv81 # ARMv8.1 Compatible CPU - ARMv8-ThunderX # ARMv8 Cavium ThunderX CPU - SNB # Intel Sandy/Ivy Bridge CPUs - HSW # Intel Haswell CPUs - BDW # Intel Broadwell Xeon E-class CPUs - SKX # Intel Sky Lake Xeon E-class HPC CPUs (AVX512) - KNC # Intel Knights Corner Xeon Phi - KNL # Intel Knights Landing Xeon Phi - BGQ # IBM Blue Gene Q - Power7 # IBM POWER7 CPUs - Power8 # IBM POWER8 CPUs - Power9 # IBM POWER9 CPUs - ) - -# Setting this variable to a value other than "None" can improve host -# performance by turning on architecture specific code. -set(KOKKOS_HOST_ARCH "None" CACHE STRING "Optimize for specific host architecture.") -set_property(CACHE KOKKOS_HOST_ARCH PROPERTY STRINGS ${KOKKOS_HOST_ARCH_LIST}) - -# List of possible GPU architectures. -list(APPEND KOKKOS_GPU_ARCH_LIST - None # No architecture optimization - Kepler # NVIDIA Kepler default (generation CC 3.5) - Kepler30 # NVIDIA Kepler generation CC 3.0 - Kepler32 # NVIDIA Kepler generation CC 3.2 - Kepler35 # NVIDIA Kepler generation CC 3.5 - Kepler37 # NVIDIA Kepler generation CC 3.7 - Maxwell # NVIDIA Maxwell default (generation CC 5.0) - Maxwell50 # NVIDIA Maxwell generation CC 5.0 - Maxwell52 # NVIDIA Maxwell generation CC 5.2 - Maxwell53 # NVIDIA Maxwell generation CC 5.3 - Pascal60 # NVIDIA Pascal generation CC 6.0 - Pascal61 # NVIDIA Pascal generation CC 6.1 - ) - -# Setting this variable to a value other than "None" can improve GPU -# performance by turning on architecture specific code. -set(KOKKOS_GPU_ARCH "None" CACHE STRING "Optimize for specific GPU architecture.") -set_property(CACHE KOKKOS_GPU_ARCH PROPERTY STRINGS ${KOKKOS_GPU_ARCH_LIST}) - -set(KOKKOS_SEPARATE_LIBS OFF CACHE BOOL "OFF = kokkos. ON = kokkoscore, kokkoscontainers, and kokkosalgorithms.") - -# Enable hwloc library. -set(KOKKOS_ENABLE_HWLOC OFF CACHE BOOL "Enable hwloc for better process placement.") -set(KOKKOS_HWLOC_DIR "" CACHE PATH "Location of hwloc library.") - -# Enable memkind library. -set(KOKKOS_ENABLE_MEMKIND OFF CACHE BOOL "Enable memkind.") -set(KOKKOS_MEMKIND_DIR "" CACHE PATH "Location of memkind library.") - -set(KOKKOS_ENABLE_LIBRT OFF CACHE BOOL "Enable librt for more precise timer.") - -# Enable debugging. -set(KOKKOS_DEBUG OFF CACHE BOOL "Enable debugging in Kokkos.") - -# Enable profiling. -set(KOKKOS_ENABLE_PROFILING ON CACHE BOOL "Enable profiling.") - -# Enable aggressive vectorization. -set(KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION OFF CACHE BOOL "Enable aggressive vectorization.") - -# Qthreads options. -set(KOKKOS_QTHREADS_DIR "" CACHE PATH "Location of Qthreads library.") - -# CUDA options. -set(KOKKOS_CUDA_DIR "" CACHE PATH "Location of CUDA library. Defaults to where nvcc installed.") -set(KOKKOS_ENABLE_CUDA_LDG_INTRINSIC OFF CACHE BOOL "Enable CUDA LDG.") -set(KOKKOS_ENABLE_CUDA_UVM OFF CACHE BOOL "Enable CUDA unified virtual memory.") -set(KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE OFF CACHE BOOL "Enable relocatable device code for CUDA.") -set(KOKKOS_ENABLE_CUDA_LAMBDA ON CACHE BOOL "Enable lambdas for CUDA.") - -################################### FUNCTIONS ################################## - -# Sets the following compiler variables that are analogous to the CMAKE_* -# versions. We add the ability to detect NVCC (really nvcc_wrapper). -# KOKKOS_CXX_COMPILER -# KOKKOS_CXX_COMPILER_ID -# KOKKOS_CXX_COMPILER_VERSION -# -# Also verifies the compiler version meets the minimum required by Kokkos. -function(set_kokkos_cxx_compiler) - # Since CMake doesn't recognize the nvcc compiler until 3.8, we use our own - # version of the CMake variables and detect nvcc ourselves. Initially set to - # the CMake variable values. - set(INTERNAL_CXX_COMPILER ${CMAKE_CXX_COMPILER}) - set(INTERNAL_CXX_COMPILER_ID ${CMAKE_CXX_COMPILER_ID}) - set(INTERNAL_CXX_COMPILER_VERSION ${CMAKE_CXX_COMPILER_VERSION}) - - # Check if the compiler is nvcc (which really means nvcc_wrapper). - execute_process(COMMAND ${INTERNAL_CXX_COMPILER} --version - COMMAND grep nvcc - COMMAND wc -l - OUTPUT_VARIABLE INTERNAL_HAVE_COMPILER_NVCC - OUTPUT_STRIP_TRAILING_WHITESPACE) - - string(REGEX REPLACE "^ +" "" - INTERNAL_HAVE_COMPILER_NVCC ${INTERNAL_HAVE_COMPILER_NVCC}) - - if(INTERNAL_HAVE_COMPILER_NVCC) - # Set the compiler id to nvcc. We use the value used by CMake 3.8. - set(INTERNAL_CXX_COMPILER_ID NVIDIA) - - # Set nvcc's compiler version. - execute_process(COMMAND ${INTERNAL_CXX_COMPILER} --version - COMMAND grep release - OUTPUT_VARIABLE INTERNAL_CXX_COMPILER_VERSION - OUTPUT_STRIP_TRAILING_WHITESPACE) - - string(REGEX MATCH "[0-9]+\.[0-9]+\.[0-9]+$" - INTERNAL_CXX_COMPILER_VERSION ${INTERNAL_CXX_COMPILER_VERSION}) - endif() - - # Enforce the minimum compilers supported by Kokkos. - set(KOKKOS_MESSAGE_TEXT "Compiler not supported by Kokkos. Required compiler versions:") - set(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n Clang 3.5.2 or higher") - set(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n GCC 4.7.2 or higher") - set(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n Intel 14.0.4 or higher") - set(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n NVCC 7.0.28 or higher") - set(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n PGI 17.1 or higher\n") - - if(INTERNAL_CXX_COMPILER_ID STREQUAL Clang) - if(INTERNAL_CXX_COMPILER_VERSION VERSION_LESS 3.5.2) - message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}") - endif() - elseif(INTERNAL_CXX_COMPILER_ID STREQUAL GNU) - if(INTERNAL_CXX_COMPILER_VERSION VERSION_LESS 4.7.2) - message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}") - endif() - elseif(INTERNAL_CXX_COMPILER_ID STREQUAL Intel) - if(INTERNAL_CXX_COMPILER_VERSION VERSION_LESS 14.0.4) - message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}") - endif() - elseif(INTERNAL_CXX_COMPILER_ID STREQUAL NVIDIA) - if(INTERNAL_CXX_COMPILER_VERSION VERSION_LESS 7.0.28) - message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}") - endif() - elseif(INTERNAL_CXX_COMPILER_ID STREQUAL PGI) - if(INTERNAL_CXX_COMPILER_VERSION VERSION_LESS 17.1) - message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}") - endif() - endif() - - # Enforce that extensions are turned off for nvcc_wrapper. - if(INTERNAL_CXX_COMPILER_ID STREQUAL NVIDIA) - if(NOT DEFINED CMAKE_CXX_EXTENSIONS OR CMAKE_CXX_EXTENSIONS STREQUAL ON) - message(FATAL_ERROR "NVCC doesn't support C++ extensions. Set CMAKE_CXX_EXTENSIONS to OFF in your CMakeLists.txt.") - endif() - endif() - - if(KOKKOS_ENABLE_CUDA) - # Enforce that the compiler can compile CUDA code. - if(INTERNAL_CXX_COMPILER_ID STREQUAL Clang) - if(INTERNAL_CXX_COMPILER_VERSION VERSION_LESS 4.0.0) - message(FATAL_ERROR "Compiling CUDA code directly with Clang requires version 4.0.0 or higher.") - endif() - elseif(NOT INTERNAL_CXX_COMPILER_ID STREQUAL NVIDIA) - message(FATAL_ERROR "Invalid compiler for CUDA. The compiler must be nvcc_wrapper or Clang.") - endif() - endif() - - set(KOKKOS_CXX_COMPILER ${INTERNAL_CXX_COMPILER} PARENT_SCOPE) - set(KOKKOS_CXX_COMPILER_ID ${INTERNAL_CXX_COMPILER_ID} PARENT_SCOPE) - set(KOKKOS_CXX_COMPILER_VERSION ${INTERNAL_CXX_COMPILER_VERSION} PARENT_SCOPE) -endfunction() - -# Transitively enforces that the appropriate CXX standard compile flags (C++11 -# or above) are added to targets that use the Kokkos library. Compile features -# are used if possible. Otherwise, the appropriate flags are added to -# KOKKOS_CXX_FLAGS. Values set by the user to CMAKE_CXX_STANDARD and -# CMAKE_CXX_EXTENSIONS are honored. -function(set_kokkos_compiler_standard) - # The following table lists the versions of CMake that supports CXX_STANDARD - # and the CXX compile features for different compilers. The versions are - # based on CMake documentation, looking at CMake code, and verifying by - # testing with specific CMake versions. - # - # COMPILER CXX_STANDARD Compile Features - # --------------------------------------------------------------- - # Clang 3.1 3.1 - # GNU 3.1 3.2 - # AppleClang 3.2 3.2 - # Intel 3.6 3.6 - # Cray No No - # PGI No No - # XL No No - # - # For compiling CUDA code using nvcc_wrapper, we will use the host compiler's - # flags for turning on C++11. Since for compiler ID and versioning purposes - # CMake recognizes the host compiler when calling nvcc_wrapper, this just - # works. Both NVCC and nvcc_wrapper only recognize '-std=c++11' which means - # that we can only use host compilers for CUDA builds that use those flags. - # It also means that extensions (gnu++11) can't be turned on for CUDA builds. - - # Check if we can use compile features. - if(NOT KOKKOS_CXX_COMPILER_ID STREQUAL NVIDIA) - if(CMAKE_CXX_COMPILER_ID STREQUAL Clang) - if(NOT CMAKE_VERSION VERSION_LESS 3.1) - set(INTERNAL_USE_COMPILE_FEATURES ON) - endif() - elseif(CMAKE_CXX_COMPILER_ID STREQUAL AppleClang OR CMAKE_CXX_COMPILER_ID STREQUAL GNU) - if(NOT CMAKE_VERSION VERSION_LESS 3.2) - set(INTERNAL_USE_COMPILE_FEATURES ON) - endif() - elseif(CMAKE_CXX_COMPILER_ID STREQUAL Intel) - if(NOT CMAKE_VERSION VERSION_LESS 3.6) - set(INTERNAL_USE_COMPILE_FEATURES ON) - endif() - endif() - endif() - - if(INTERNAL_USE_COMPILE_FEATURES) - # Use the compile features aspect of CMake to transitively cause C++ flags - # to populate to user code. - - # I'm using a hack by requiring features that I know force the lowest version - # of the compilers we want to support. Clang 3.3 and later support all of - # the C++11 standard. With CMake 3.8 and higher, we could switch to using - # cxx_std_11. - set(KOKKOS_CXX11_FEATURES - cxx_nonstatic_member_init # Forces GCC 4.7 or later and Intel 14.0 or later. - PARENT_SCOPE - ) - else() - # CXX compile features are not yet implemented for this combination of - # compiler and version of CMake. - - if(CMAKE_CXX_COMPILER_ID STREQUAL AppleClang) - # Versions of CMAKE before 3.2 don't support CXX_STANDARD or C++ compile - # features for the AppleClang compiler. Set compiler flags transitively - # here such that they trickle down to a call to target_compile_options(). - - # The following two blocks of code were copied from - # /Modules/Compiler/AppleClang-CXX.cmake from CMake 3.7.2 and then - # modified. - if(NOT CMAKE_CXX_COMPILER_VERSION VERSION_LESS 4.0) - set(INTERNAL_CXX11_STANDARD_COMPILE_OPTION "-std=c++11") - set(INTERNAL_CXX11_EXTENSION_COMPILE_OPTION "-std=gnu++11") - endif() - - if(NOT CMAKE_CXX_COMPILER_VERSION VERSION_LESS 6.1) - set(INTERNAL_CXX14_STANDARD_COMPILE_OPTION "-std=c++14") - set(INTERNAL_CXX14_EXTENSION_COMPILE_OPTION "-std=gnu++14") - elseif(NOT CMAKE_CXX_COMPILER_VERSION VERSION_LESS 5.1) - # AppleClang 5.0 knows this flag, but does not set a __cplusplus macro - # greater than 201103L. - set(INTERNAL_CXX14_STANDARD_COMPILE_OPTION "-std=c++1y") - set(INTERNAL_CXX14_EXTENSION_COMPILE_OPTION "-std=gnu++1y") - endif() - elseif(CMAKE_CXX_COMPILER_ID STREQUAL Intel) - # Versions of CMAKE before 3.6 don't support CXX_STANDARD or C++ compile - # features for the Intel compiler. Set compiler flags transitively here - # such that they trickle down to a call to target_compile_options(). - - # The following three blocks of code were copied from - # /Modules/Compiler/Intel-CXX.cmake from CMake 3.7.2 and then modified. - if("x${CMAKE_CXX_SIMULATE_ID}" STREQUAL "xMSVC") - set(_std -Qstd) - set(_ext c++) - else() - set(_std -std) - set(_ext gnu++) - endif() - - if(NOT CMAKE_CXX_COMPILER_VERSION VERSION_LESS 15.0.2) - set(INTERNAL_CXX14_STANDARD_COMPILE_OPTION "${_std}=c++14") - # TODO: There is no gnu++14 value supported; figure out what to do. - set(INTERNAL_CXX14_EXTENSION_COMPILE_OPTION "${_std}=c++14") - elseif(NOT CMAKE_CXX_COMPILER_VERSION VERSION_LESS 15.0.0) - set(INTERNAL_CXX14_STANDARD_COMPILE_OPTION "${_std}=c++1y") - # TODO: There is no gnu++14 value supported; figure out what to do. - set(INTERNAL_CXX14_EXTENSION_COMPILE_OPTION "${_std}=c++1y") - endif() - - if(NOT CMAKE_CXX_COMPILER_VERSION VERSION_LESS 13.0) - set(INTERNAL_CXX11_STANDARD_COMPILE_OPTION "${_std}=c++11") - set(INTERNAL_CXX11_EXTENSION_COMPILE_OPTION "${_std}=${_ext}11") - elseif(NOT CMAKE_CXX_COMPILER_VERSION VERSION_LESS 12.1) - set(INTERNAL_CXX11_STANDARD_COMPILE_OPTION "${_std}=c++0x") - set(INTERNAL_CXX11_EXTENSION_COMPILE_OPTION "${_std}=${_ext}0x") - endif() - elseif(CMAKE_CXX_COMPILER_ID STREQUAL Cray) - # CMAKE doesn't support CXX_STANDARD or C++ compile features for the Cray - # compiler. Set compiler options transitively here such that they trickle - # down to a call to target_compile_options(). - set(INTERNAL_CXX11_STANDARD_COMPILE_OPTION "-hstd=c++11") - set(INTERNAL_CXX11_EXTENSION_COMPILE_OPTION "-hstd=c++11") - set(INTERNAL_CXX14_STANDARD_COMPILE_OPTION "-hstd=c++11") - set(INTERNAL_CXX14_EXTENSION_COMPILE_OPTION "-hstd=c++11") - elseif(CMAKE_CXX_COMPILER_ID STREQUAL PGI) - # CMAKE doesn't support CXX_STANDARD or C++ compile features for the PGI - # compiler. Set compiler options transitively here such that they trickle - # down to a call to target_compile_options(). - set(INTERNAL_CXX11_STANDARD_COMPILE_OPTION "--c++11") - set(INTERNAL_CXX11_EXTENSION_COMPILE_OPTION "--c++11") - set(INTERNAL_CXX14_STANDARD_COMPILE_OPTION "--c++11") - set(INTERNAL_CXX14_EXTENSION_COMPILE_OPTION "--c++11") - elseif(CMAKE_CXX_COMPILER_ID STREQUAL XL) - # CMAKE doesn't support CXX_STANDARD or C++ compile features for the XL - # compiler. Set compiler options transitively here such that they trickle - # down to a call to target_compile_options(). - set(INTERNAL_CXX11_STANDARD_COMPILE_OPTION "-std=c++11") - set(INTERNAL_CXX11_EXTENSION_COMPILE_OPTION "-std=c++11") - set(INTERNAL_CXX14_STANDARD_COMPILE_OPTION "-std=c++11") - set(INTERNAL_CXX14_EXTENSION_COMPILE_OPTION "-std=c++11") - else() - # Assume GNU. CMAKE_CXX_STANDARD is handled correctly by CMake 3.1 and - # above for this compiler. If the user explicitly requests a C++ - # standard, CMake takes care of it. If not, transitively require C++11. - if(NOT CMAKE_CXX_STANDARD) - set(INTERNAL_CXX11_STANDARD_COMPILE_OPTION ${CMAKE_CXX11_STANDARD_COMPILE_OPTION}) - set(INTERNAL_CXX11_EXTENSION_COMPILE_OPTION ${CMAKE_CXX11_EXTENSION_COMPILE_OPTION}) - endif() - endif() - - # Set the C++ standard info for Kokkos respecting user set values for - # CMAKE_CXX_STANDARD and CMAKE_CXX_EXTENSIONS. - if(CMAKE_CXX_STANDARD EQUAL 14) - if(DEFINED CMAKE_CXX_EXTENSIONS AND CMAKE_CXX_EXTENSIONS STREQUAL OFF) - set(INTERNAL_CXX_FLAGS ${INTERNAL_CXX14_STANDARD_COMPILE_OPTION}) - else() - set(INTERNAL_CXX_FLAGS ${INTERNAL_CXX14_EXTENSION_COMPILE_OPTION}) - endif() - elseif(CMAKE_CXX_STANDARD EQUAL 11) - if(DEFINED CMAKE_CXX_EXTENSIONS AND CMAKE_CXX_EXTENSIONS STREQUAL OFF) - set(INTERNAL_CXX_FLAGS ${INTERNAL_CXX11_STANDARD_COMPILE_OPTION}) - else() - set(INTERNAL_CXX_FLAGS ${INTERNAL_CXX11_EXTENSION_COMPILE_OPTION}) - endif() - else() - # The user didn't explicitly request a standard, transitively require - # C++11 respecting CMAKE_CXX_EXTENSIONS. - if(DEFINED CMAKE_CXX_EXTENSIONS AND CMAKE_CXX_EXTENSIONS STREQUAL OFF) - set(INTERNAL_CXX_FLAGS ${INTERNAL_CXX11_STANDARD_COMPILE_OPTION}) - else() - set(INTERNAL_CXX_FLAGS ${INTERNAL_CXX11_EXTENSION_COMPILE_OPTION}) - endif() - endif() - - set(KOKKOS_CXX_FLAGS ${INTERNAL_CXX_FLAGS} PARENT_SCOPE) - endif() -endfunction() - -########################## COMPILER AND FEATURE CHECKS ######################### - -# TODO: We are assuming that nvcc_wrapper is using g++ as the host compiler. -# Should we allow the user the option to change this? The host compiler -# for nvcc_wrapper can be set via the NVCC_WRAPPER_DEFAULT_COMPILER -# environment variable or by passing a different host compiler with the -# -ccbin flag. - -# TODO: Fully add CUDA support for Clang. -set_kokkos_cxx_compiler() - -set_kokkos_compiler_standard() - -######################### INITIALIZE INTERNAL VARIABLES ######################## - -# Add Kokkos' modules to CMake's module path. -set(CMAKE_MODULE_PATH ${CMAKE_MODULE_PATH} "${Kokkos_SOURCE_DIR}/cmake/Modules/") - -# Start with all global variables set to false. This guarantees correct -# results with changes and multiple configures. -set(KOKKOS_HAVE_CUDA OFF CACHE INTERNAL "") -set(KOKKOS_USE_CUDA_UVM OFF CACHE INTERNAL "") -set(KOKKOS_HAVE_CUDA_RDC OFF CACHE INTERNAL "") -set(KOKKOS_HAVE_CUDA_LAMBDA OFF CACHE INTERNAL "") -set(KOKKOS_CUDA_CLANG_WORKAROUND OFF CACHE INTERNAL "") -set(KOKKOS_HAVE_OPENMP OFF CACHE INTERNAL "") -set(KOKKOS_HAVE_PTHREAD OFF CACHE INTERNAL "") -set(KOKKOS_HAVE_QTHREADS OFF CACHE INTERNAL "") -set(KOKKOS_HAVE_SERIAL OFF CACHE INTERNAL "") -set(KOKKOS_HAVE_HWLOC OFF CACHE INTERNAL "") -set(KOKKOS_ENABLE_HBWSPACE OFF CACHE INTERNAL "") -set(KOKKOS_HAVE_DEBUG OFF CACHE INTERNAL "") -set(KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK OFF CACHE INTERNAL "") -set(KOKKOS_ENABLE_ISA_X86_64 OFF CACHE INTERNAL "") -set(KOKKOS_ENABLE_ISA_KNC OFF CACHE INTERNAL "") -set(KOKKOS_ENABLE_ISA_POWERPCLE OFF CACHE INTERNAL "") -set(KOKKOS_ARCH_ARMV80 OFF CACHE INTERNAL "") -set(KOKKOS_ARCH_ARMV81 OFF CACHE INTERNAL "") -set(KOKKOS_ARCH_ARMV8_THUNDERX OFF CACHE INTERNAL "") -set(KOKKOS_ARCH_AVX OFF CACHE INTERNAL "") -set(KOKKOS_ARCH_AVX2 OFF CACHE INTERNAL "") -set(KOKKOS_ARCH_AVX512MIC OFF CACHE INTERNAL "") -set(KOKKOS_ARCH_AVX512XEON OFF CACHE INTERNAL "") -set(KOKKOS_ARCH_KNC OFF CACHE INTERNAL "") -set(KOKKOS_ARCH_POWER8 OFF CACHE INTERNAL "") -set(KOKKOS_ARCH_POWER9 OFF CACHE INTERNAL "") -set(KOKKOS_ARCH_KEPLER OFF CACHE INTERNAL "") -set(KOKKOS_ARCH_KEPLER30 OFF CACHE INTERNAL "") -set(KOKKOS_ARCH_KEPLER32 OFF CACHE INTERNAL "") -set(KOKKOS_ARCH_KEPLER35 OFF CACHE INTERNAL "") -set(KOKKOS_ARCH_KEPLER37 OFF CACHE INTERNAL "") -set(KOKKOS_ARCH_MAXWELL OFF CACHE INTERNAL "") -set(KOKKOS_ARCH_MAXWELL50 OFF CACHE INTERNAL "") -set(KOKKOS_ARCH_MAXWELL52 OFF CACHE INTERNAL "") -set(KOKKOS_ARCH_MAXWELL53 OFF CACHE INTERNAL "") -set(KOKKOS_ARCH_PASCAL OFF CACHE INTERNAL "") -set(KOKKOS_ARCH_PASCAL60 OFF CACHE INTERNAL "") -set(KOKKOS_ARCH_PASCAL61 OFF CACHE INTERNAL "") - -############################## SET BACKEND OPTIONS ############################# - -# Make sure at least one backend is selected. -if(NOT KOKKOS_ENABLE_CUDA AND NOT KOKKOS_ENABLE_OPENMP AND NOT KOKKOS_ENABLE_PTHREAD AND NOT KOKKOS_ENABLE_QTHREADS AND NOT KOKKOS_ENABLE_SERIAL) - message(FATAL_ERROR "Must set one of KOKKOS_ENABLE_CUDA, KOKKOS_ENABLE_OPENMP, KOKKOS_ENABLE_PTHREAD, KOKKOS_ENABLE_QTHREADS, or KOKKOS_ENABLE_SERIAL") -endif() - -# Only one of OpenMP, Pthreads, and Qthreads can be set. -set(KOKKOS_MESSAGE_TEXT "Only one of KOKKOS_ENABLE_OPENMP, KOKKOS_ENABLE_PTHREAD, and KOKKOS_ENABLE_QTHREADS can be selected") -if(KOKKOS_ENABLE_OPENMP AND KOKKOS_ENABLE_PTHREAD) - message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}") -elseif(KOKKOS_ENABLE_OPENMP AND KOKKOS_ENABLE_QTHREADS) - message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}") -elseif(KOKKOS_ENABLE_PTHREAD AND KOKKOS_ENABLE_QTHREADS) - message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}") -endif() - -# Get source files. -file(GLOB KOKKOS_CORE_SRCS core/src/impl/*.cpp) -file(GLOB KOKKOS_CONTAINERS_SRCS containers/src/impl/*.cpp) - -# Set options if using CUDA backend. -if(KOKKOS_ENABLE_CUDA) - if(KOKKOS_CUDA_DIR) - set(CUDA_TOOLKIT_ROOT_DIR ${KOKKOS_CUDA_DIR}) - endif() - - find_package(CUDA) - - if(NOT CUDA_FOUND) - if(KOKKOS_CUDA_DIR) - message(FATAL_ERROR "Couldn't find CUDA in default locations, and KOKKOS_CUDA_DIR points to an invalid installation.") - else() - message(FATAL_ERROR "Couldn't find CUDA in default locations. Set KOKKOS_CUDA_DIR.") - endif() - endif() - - list(APPEND KOKKOS_INCLUDE_DIRS ${CUDA_INCLUDE_DIRS}) - list(APPEND KOKKOS_LD_FLAGS -L${CUDA_TOOLKIT_ROOT_DIR}/lib64) - list(APPEND KOKKOS_LIBS cudart cuda) - - set(KOKKOS_HAVE_CUDA ON CACHE INTERNAL "") - file(GLOB KOKKOS_CUDA_SRCS core/src/Cuda/*.cpp) - list(APPEND KOKKOS_CORE_SRCS ${KOKKOS_CUDA_SRCS}) - - # Set CUDA UVM if requested. - if(KOKKOS_ENABLE_CUDA_UVM) - set(KOKKOS_USE_CUDA_UVM ON CACHE INTERNAL "") - endif() - - # Set CUDA relocatable device code if requested. - if(KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE) - set(KOKKOS_HAVE_CUDA_RDC ON CACHE INTERNAL "") - list(APPEND KOKKOS_CXX_FLAGS --relocatable-device-code=true) - list(APPEND KOKKOS_LD_FLAGS --relocatable-device-code=true) - endif() - - # Set CUDA lambda if requested. - if(KOKKOS_ENABLE_CUDA_LAMBDA) - set(KOKKOS_HAVE_CUDA_LAMBDA ON CACHE INTERNAL "") - - if(KOKKOS_CXX_COMPILER_ID STREQUAL NVIDIA) - if(KOKKOS_CXX_COMPILER_VERSION VERSION_LESS 7.5) - message(FATAL_ERROR "CUDA lambda support requires CUDA 7.5 or higher. Disable it or use a 7.5 or later compiler.") - else() - list(APPEND KOKKOS_CXX_FLAGS -expt-extended-lambda) - endif() - endif() - endif() - - # Set Clang specific options. - if(KOKKOS_CXX_COMPILER_ID STREQUAL Clang) - list(APPEND KOKKOS_CXX_FLAGS --cuda-path=${CUDA_TOOLKIT_ROOT_DIR}) - - set(KOKKOS_CUDA_CLANG_WORKAROUND ON CACHE INTERNAL "") - - # Force CUDA_LDG_INTRINSIC on when using Clang. - set(KOKKOS_ENABLE_CUDA_LDG_INTRINSIC ON CACHE BOOL "Enable CUDA LDG." FORCE) - endif() -endif() - -# Set options if using OpenMP backend. -if(KOKKOS_ENABLE_OPENMP) - find_package(OpenMP REQUIRED) - - if(OPENMP_FOUND) - if(KOKKOS_CXX_COMPILER_ID STREQUAL NVIDIA) - list(APPEND KOKKOS_CXX_FLAGS -Xcompiler) - endif() - - list(APPEND KOKKOS_CXX_FLAGS ${OpenMP_CXX_FLAGS}) - list(APPEND KOKKOS_LD_FLAGS ${OpenMP_CXX_FLAGS}) - endif() - - set(KOKKOS_HAVE_OPENMP ON CACHE INTERNAL "") - file(GLOB KOKKOS_OPENMP_SRCS core/src/OpenMP/*.cpp) - list(APPEND KOKKOS_CORE_SRCS ${KOKKOS_OPENMP_SRCS}) -endif() - -# Set options if using Pthreads backend. -if(KOKKOS_ENABLE_PTHREAD) - find_package(Threads REQUIRED) - - list(APPEND KOKKOS_LIBS Threads::Threads) - - set(KOKKOS_HAVE_PTHREAD ON CACHE INTERNAL "") - file(GLOB KOKKOS_PTHREAD_SRCS core/src/Threads/*.cpp) - list(APPEND KOKKOS_CORE_SRCS ${KOKKOS_PTHREAD_SRCS}) -endif() - -# Set options if using Qthreads backend. -if(KOKKOS_ENABLE_QTHREADS) - if(KOKKOS_QTHREADS_DIR) - list(APPEND CMAKE_PREFIX_PATH ${KOKKOS_QTHREADS_DIR}) - endif() - - find_package(Qthreads) - - if(NOT QTHREADS_FOUND) - if(KOKKOS_QTHREADS_DIR) - message(FATAL_ERROR "Couldn't find Qthreads in default locations, and KOKKOS_QTHREADS_DIR points to an invalid installation.") - else() - message(FATAL_ERROR "Couldn't find Qthreads in default locations. Set KOKKOS_QTHREADS_DIR.") - endif() - endif() - - list(APPEND KOKKOS_INCLUDE_DIRS ${QTHREADS_INCLUDE_DIR}) - list(APPEND KOKKOS_LIBS ${QTHREADS_LIBRARIES}) - - set(KOKKOS_HAVE_QTHREADS ON CACHE INTERNAL "") - file(GLOB KOKKOS_QTHREADS_SRCS core/src/Threads/*.cpp) - list(APPEND KOKKOS_CORE_SRCS ${KOKKOS_QTHREADS_SRCS}) - - if(KOKKOS_QTHREADS_DIR) - list(REMOVE_AT CMAKE_PREFIX_PATH -1) - endif() -endif() - -# Set options if using Serial backend. -if(KOKKOS_ENABLE_SERIAL) - set(KOKKOS_HAVE_SERIAL ON CACHE INTERNAL "") -else() - # Remove serial source files. - list(REMOVE_ITEM KOKKOS_CORE_SRCS - "${Kokkos_SOURCE_DIR}/core/src/impl/Kokkos_Serial.cpp" - "${Kokkos_SOURCE_DIR}/core/src/impl/Kokkos_Serial_Task.cpp") -endif() - -########################### SET ARCHITECTURE OPTIONS ########################### - -# Make sure the host architecture option is valid. Need to verify in case user -# passes the option via the command line. -list(FIND KOKKOS_HOST_ARCH_LIST "${KOKKOS_HOST_ARCH}" KOKKOS_VALID_HOST_ARCH) -if(KOKKOS_VALID_HOST_ARCH EQUAL -1) - set(KOKKOS_ARCH_TEXT "\n ${KOKKOS_HOST_ARCH_LIST}") - string(REPLACE ";" "\n " KOKKOS_ARCH_TEXT "${KOKKOS_ARCH_TEXT}") - set(KOKKOS_MESSAGE_TEXT "Invalid architecture for KOKKOS_HOST_ARCH: '${KOKKOS_HOST_ARCH}'") - set(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n Choices:${KOKKOS_ARCH_TEXT}\n") - message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}") -endif() - -# Make sure the GPU architecture option is valid. Need to verify in case user -# passes the option via the command line. -list(FIND KOKKOS_GPU_ARCH_LIST "${KOKKOS_GPU_ARCH}" KOKKOS_VALID_GPU_ARCH) -if(KOKKOS_VALID_GPU_ARCH EQUAL -1) - set(KOKKOS_ARCH_TEXT "\n ${KOKKOS_GPU_ARCH_LIST}") - string(REPLACE ";" "\n " KOKKOS_ARCH_TEXT "${KOKKOS_ARCH_TEXT}") - set(KOKKOS_MESSAGE_TEXT "Invalid architecture for KOKKOS_GPU_ARCH: '${KOKKOS_GPU_ARCH}'") - set(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n Choices:${KOKKOS_ARCH_TEXT}\n") - message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}") -endif() - -# Decide what ISA level we are able to support. -if(KOKKOS_HOST_ARCH STREQUAL SNB OR KOKKOS_HOST_ARCH STREQUAL HSW OR KOKKOS_HOST_ARCH STREQUAL BDW OR - KOKKOS_HOST_ARCH STREQUAL SKX OR KOKKOS_HOST_ARCH STREQUAL KNL) - set(KOKKOS_ENABLE_ISA_X86_64 ON CACHE INTERNAL "") -endif() - -if(KOKKOS_HOST_ARCH STREQUAL KNC) - set(KOKKOS_ENABLE_ISA_KNC ON CACHE INTERNAL "") -endif() - -if(KOKKOS_HOST_ARCH STREQUAL Power8 OR KOKKOS_HOST_ARCH STREQUAL Power9) - set(KOKKOS_ENABLE_ISA_POWERPCLE ON CACHE INTERNAL "") -endif() - -# Add host architecture options. -if(KOKKOS_HOST_ARCH STREQUAL ARMv80) - set(KOKKOS_ARCH_ARMV80 ON CACHE INTERNAL "") - - if(KOKKOS_CXX_COMPILER_ID STREQUAL Cray) - elseif(KOKKOS_CXX_COMPILER_ID STREQUAL PGI) - else() - list(APPEND KOKKOS_CXX_FLAGS -march=armv8-a) - list(APPEND KOKKOS_LD_FLAGS -march=armv8-a) - endif() -elseif(KOKKOS_HOST_ARCH STREQUAL ARMv81) - set(KOKKOS_ARCH_ARMV81 ON CACHE INTERNAL "") - - if(KOKKOS_CXX_COMPILER_ID STREQUAL Cray) - elseif(KOKKOS_CXX_COMPILER_ID STREQUAL PGI) - else() - list(APPEND KOKKOS_CXX_FLAGS -march=armv8.1-a) - list(APPEND KOKKOS_LD_FLAGS -march=armv8.1-a) - endif() -elseif(KOKKOS_HOST_ARCH STREQUAL ARMv8-ThunderX) - set(KOKKOS_ARCH_ARMV80 ON CACHE INTERNAL "") - set(KOKKOS_ARCH_ARMV8_THUNDERX ON CACHE INTERNAL "") - - if(KOKKOS_CXX_COMPILER_ID STREQUAL Cray) - elseif(KOKKOS_CXX_COMPILER_ID STREQUAL PGI) - else() - list(APPEND KOKKOS_CXX_FLAGS -march=armv8-a -mtune=thunderx) - list(APPEND KOKKOS_LD_FLAGS -march=armv8-a -mtune=thunderx) - endif() -elseif(KOKKOS_HOST_ARCH STREQUAL SNB OR KOKKOS_HOST_ARCH STREQUAL AMDAVX) - set(KOKKOS_ARCH_AVX ON CACHE INTERNAL "") - - if(KOKKOS_CXX_COMPILER_ID STREQUAL Intel) - list(APPEND KOKKOS_CXX_FLAGS -mavx) - list(APPEND KOKKOS_LD_FLAGS -mavx) - elseif(KOKKOS_CXX_COMPILER_ID STREQUAL Cray) - elseif(KOKKOS_CXX_COMPILER_ID STREQUAL PGI) - list(APPEND KOKKOS_CXX_FLAGS -tp=sandybridge) - list(APPEND KOKKOS_LD_FLAGS -tp=sandybridge) - else() - list(APPEND KOKKOS_CXX_FLAGS -mavx) - list(APPEND KOKKOS_LD_FLAGS -mavx) - endif() -elseif(KOKKOS_HOST_ARCH STREQUAL HSW OR KOKKOS_HOST_ARCH STREQUAL BDW) - set(KOKKOS_ARCH_AVX2 ON CACHE INTERNAL "") - - if(KOKKOS_CXX_COMPILER_ID STREQUAL Intel) - list(APPEND KOKKOS_CXX_FLAGS -xCORE-AVX2) - list(APPEND KOKKOS_LD_FLAGS -xCORE-AVX2) - elseif(KOKKOS_CXX_COMPILER_ID STREQUAL Cray) - elseif(KOKKOS_CXX_COMPILER_ID STREQUAL PGI) - list(APPEND KOKKOS_CXX_FLAGS -tp=haswell) - list(APPEND KOKKOS_LD_FLAGS -tp=haswell) - else() - list(APPEND KOKKOS_CXX_FLAGS -march=core-avx2 -mtune=core-avx2) - list(APPEND KOKKOS_LD_FLAGS -march=core-avx2 -mtune=core-avx2) - endif() -elseif(KOKKOS_HOST_ARCH STREQUAL KNL) - set(KOKKOS_ARCH_AVX512MIC ON CACHE INTERNAL "") - - if(KOKKOS_CXX_COMPILER_ID STREQUAL Intel) - list(APPEND KOKKOS_CXX_FLAGS -xMIC-AVX512) - list(APPEND KOKKOS_LD_FLAGS -xMIC-AVX512) - elseif(KOKKOS_CXX_COMPILER_ID STREQUAL Cray) - elseif(KOKKOS_CXX_COMPILER_ID STREQUAL PGI) - else() - list(APPEND KOKKOS_CXX_FLAGS -march=knl) - list(APPEND KOKKOS_LD_FLAGS -march=knl) - endif() -elseif(KOKKOS_HOST_ARCH STREQUAL SKX) - set(KOKKOS_ARCH_AVX512XEON ON CACHE INTERNAL "") - - if(KOKKOS_CXX_COMPILER_ID STREQUAL Intel) - list(APPEND KOKKOS_CXX_FLAGS -xCORE-AVX512) - list(APPEND KOKKOS_LD_FLAGS -xCORE-AVX512) - elseif(KOKKOS_CXX_COMPILER_ID STREQUAL Cray) - elseif(KOKKOS_CXX_COMPILER_ID STREQUAL PGI) - else() - list(APPEND KOKKOS_CXX_FLAGS -march=skylake-avx512) - list(APPEND KOKKOS_LD_FLAGS -march=skylake-avx512) - endif() -elseif(KOKKOS_HOST_ARCH STREQUAL KNC) - set(KOKKOS_ARCH_KNC ON CACHE INTERNAL "") - list(APPEND KOKKOS_CXX_FLAGS -mmic) - list(APPEND KOKKOS_LD_FLAGS -mmic) -elseif(KOKKOS_HOST_ARCH STREQUAL Power8) - set(KOKKOS_ARCH_POWER8 ON CACHE INTERNAL "") - - if(KOKKOS_CXX_COMPILER_ID STREQUAL PGI) - else() - list(APPEND KOKKOS_CXX_FLAGS -mcpu=power8 -mtune=power8) - list(APPEND KOKKOS_LD_FLAGS -mcpu=power8 -mtune=power8) - endif() -elseif(KOKKOS_HOST_ARCH STREQUAL Power9) - set(KOKKOS_ARCH_POWER9 ON CACHE INTERNAL "") - - if(KOKKOS_CXX_COMPILER_ID STREQUAL PGI) - else() - list(APPEND KOKKOS_CXX_FLAGS -mcpu=power9 -mtune=power9) - list(APPEND KOKKOS_LD_FLAGS -mcpu=power9 -mtune=power9) - endif() -endif() - -# Add GPU architecture options. -if(KOKKOS_ENABLE_CUDA) - if(KOKKOS_CXX_COMPILER_ID STREQUAL NVIDIA) - set(KOKKOS_GPU_ARCH_FLAG -arch) - elseif(KOKKOS_CXX_COMPILER_ID STREQUAL Clang) - list(APPEND KOKKOS_CXX_FLAGS -x cuda) - set(KOKKOS_GPU_ARCH_FLAG --cuda-gpu-arch) - endif() - - if(KOKKOS_GPU_ARCH STREQUAL Kepler30) - set(KOKKOS_ARCH_KEPLER ON CACHE INTERNAL "") - set(KOKKOS_ARCH_KEPLER30 ON CACHE INTERNAL "") - set(KOKKOS_GPU_ARCH_FLAG ${KOKKOS_GPU_ARCH_FLAG}=sm_30) - elseif(KOKKOS_GPU_ARCH STREQUAL Kepler32) - set(KOKKOS_ARCH_KEPLER ON CACHE INTERNAL "") - set(KOKKOS_ARCH_KEPLER32 ON CACHE INTERNAL "") - set(KOKKOS_GPU_ARCH_FLAG ${KOKKOS_GPU_ARCH_FLAG}=sm_32) - elseif(KOKKOS_GPU_ARCH STREQUAL Kepler35 OR KOKKOS_GPU_ARCH STREQUAL Kepler) - set(KOKKOS_ARCH_KEPLER ON CACHE INTERNAL "") - set(KOKKOS_ARCH_KEPLER35 ON CACHE INTERNAL "") - set(KOKKOS_GPU_ARCH_FLAG ${KOKKOS_GPU_ARCH_FLAG}=sm_35) - elseif(KOKKOS_GPU_ARCH STREQUAL Kepler37) - set(KOKKOS_ARCH_KEPLER ON CACHE INTERNAL "") - set(KOKKOS_ARCH_KEPLER37 ON CACHE INTERNAL "") - set(KOKKOS_GPU_ARCH_FLAG ${KOKKOS_GPU_ARCH_FLAG}=sm_37) - elseif(KOKKOS_GPU_ARCH STREQUAL Maxwell50 OR KOKKOS_GPU_ARCH STREQUAL Maxwell) - set(KOKKOS_ARCH_MAXWELL ON CACHE INTERNAL "") - set(KOKKOS_ARCH_MAXWELL50 ON CACHE INTERNAL "") - set(KOKKOS_GPU_ARCH_FLAG ${KOKKOS_GPU_ARCH_FLAG}=sm_50) - elseif(KOKKOS_GPU_ARCH STREQUAL Maxwell52) - set(KOKKOS_ARCH_MAXWELL ON CACHE INTERNAL "") - set(KOKKOS_ARCH_MAXWELL52 ON CACHE INTERNAL "") - set(KOKKOS_GPU_ARCH_FLAG ${KOKKOS_GPU_ARCH_FLAG}=sm_52) - elseif(KOKKOS_GPU_ARCH STREQUAL Maxwell53) - set(KOKKOS_ARCH_MAXWELL ON CACHE INTERNAL "") - set(KOKKOS_ARCH_MAXWELL53 ON CACHE INTERNAL "") - set(KOKKOS_GPU_ARCH_FLAG ${KOKKOS_GPU_ARCH_FLAG}=sm_53) - elseif(KOKKOS_GPU_ARCH STREQUAL Pascal60) - set(KOKKOS_ARCH_PASCAL ON CACHE INTERNAL "") - set(KOKKOS_ARCH_PASCAL60 ON CACHE INTERNAL "") - set(KOKKOS_GPU_ARCH_FLAG ${KOKKOS_GPU_ARCH_FLAG}=sm_60) - elseif(KOKKOS_GPU_ARCH STREQUAL Pascal61) - set(KOKKOS_ARCH_PASCAL ON CACHE INTERNAL "") - set(KOKKOS_ARCH_PASCAL61 ON CACHE INTERNAL "") - set(KOKKOS_GPU_ARCH_FLAG ${KOKKOS_GPU_ARCH_FLAG}=sm_61) - endif() - - if(NOT KOKKOS_GPU_ARCH STREQUAL None) - list(APPEND KOKKOS_CXX_FLAGS ${KOKKOS_GPU_ARCH_FLAG}) - - if(KOKKOS_CXX_COMPILER_ID STREQUAL NVIDIA) - list(APPEND KOKKOS_LD_FLAGS ${KOKKOS_GPU_ARCH_FLAG}) - endif() - endif() -endif() - -############################### SET OTHER OPTIONS ############################## - -# Set options if using hwloc. -if(KOKKOS_ENABLE_HWLOC) - if(KOKKOS_HWLOC_DIR) - list(APPEND CMAKE_PREFIX_PATH ${KOKKOS_HWLOC_DIR}) - endif() - - find_package(HWLOC) - - if(NOT HWLOC_FOUND) - if(KOKKOS_HWLOC_DIR) - message(FATAL_ERROR "Couldn't find HWLOC in default locations, and KOKKOS_HWLOC_DIR points to an invalid installation.") - else() - message(FATAL_ERROR "Couldn't find HWLOC in default locations. Set KOKKOS_HWLOC_DIR.") - endif() - endif() - - list(APPEND KOKKOS_INCLUDE_DIRS ${HWLOC_INCLUDE_DIR}) - list(APPEND KOKKOS_LIBS ${HWLOC_LIBRARIES}) - - set(KOKKOS_HAVE_HWLOC ON CACHE INTERNAL "") - - if(KOKKOS_HWLOC_DIR) - list(REMOVE_AT CMAKE_PREFIX_PATH -1) - endif() -endif() - -# Set options if using memkind. -if(KOKKOS_ENABLE_MEMKIND) - if(KOKKOS_MEMKIND_DIR) - list(APPEND CMAKE_PREFIX_PATH ${KOKKOS_MEMKIND_DIR}) - endif() - - find_package(Memkind) - - if(NOT MEMKIND_FOUND) - if(KOKKOS_MEMKIND_DIR) - message(FATAL_ERROR "Couldn't find Memkind in default locations, and KOKKOS_MEMKIND_DIR points to an invalid installation.") - else() - message(FATAL_ERROR "Couldn't find Memkind in default locations. Set KOKKOS_MEMKIND_DIR.") - endif() - endif() - - set(KOKKOS_ENABLE_HBWSPACE ON CACHE INTERNAL "") - list(APPEND KOKKOS_INCLUDE_DIRS ${MEMKIND_INCLUDE_DIR}) - list(APPEND KOKKOS_LIBS ${MEMKIND_LIBRARIES}) - - if(KOKKOS_MEMKIND_DIR) - list(REMOVE_AT CMAKE_PREFIX_PATH -1) - endif() -else() - # Remove HBW source file. - list(REMOVE_ITEM KOKKOS_CORE_SRCS - "${Kokkos_SOURCE_DIR}/core/src/impl/Kokkos_HBWSpace.cpp") -endif() - -# Set options if using librt. -if(KOKKOS_ENABLE_LIBRT) - list(APPEND KOKKOS_LIBS rt) -endif() - -# Set debugging if requested. -if(KOKKOS_DEBUG) - set(KOKKOS_HAVE_DEBUG ON CACHE INTERNAL "") - set(KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK ON CACHE INTERNAL "") - - if(KOKKOS_CXX_COVIDIA) - list(APPEND KOKKOS_CXX_FLAGS -lineinfo) - endif() - - list(APPEND KOKKOS_CXX_FLAGS -g) - list(APPEND KOKKOS_LD_FLAGS -g) -endif() - -# Set profiling if requested. -if(KOKKOS_ENABLE_PROFILING) - list(APPEND KOKKOS_LIBS dl) -else() - # Remove profiling source file. - list(REMOVE_ITEM KOKKOS_CORE_SRCS - "${Kokkos_SOURCE_DIR}/core/src/impl/Kokkos_Profiling_Interface.cpp") -endif() - -# Use GCC toolchain with Clang. -if(KOKKOS_CXX_COMPILER_ID STREQUAL Clang AND NOT APPLE) - find_program(KOKKOS_GCC_PATH g++) - if(NOT KOKKOS_GCC_PATH) - message(FATAL_ERROR "Can't find GCC path to get toolchain for Clang.") - endif() - string(REPLACE "/bin/g++" "" KOKKOS_GCC_PATH ${KOKKOS_GCC_PATH}) - - list(APPEND KOKKOS_CXX_FLAGS --gcc-toolchain=${KOKKOS_GCC_PATH}) - list(APPEND KOKKOS_LD_FLAGS --gcc-toolchain=${KOKKOS_GCC_PATH}) -endif() - -############################ Detect if submodule ############################### -# -# With thanks to StackOverflow: -# http://stackoverflow.com/questions/25199677/how-to-detect-if-current-scope-has-a-parent-in-cmake -# -get_directory_property(HAS_PARENT PARENT_DIRECTORY) -if(HAS_PARENT) - message(STATUS "Submodule build") - SET(KOKKOS_HEADER_DIR "include/kokkos") -else() - message(STATUS "Standalone build") - SET(KOKKOS_HEADER_DIR "include") -endif() - -############################ PRINT CONFIGURE STATUS ############################ - -message(STATUS "") -message(STATUS "****************** Kokkos Settings ******************") -message(STATUS "Execution Spaces") - -if(KOKKOS_ENABLE_CUDA) - message(STATUS " Device Parallel: Cuda") -else() - message(STATUS " Device Parallel: None") -endif() - -if(KOKKOS_ENABLE_OPENMP) - message(STATUS " Host Parallel: OpenMP") -elseif(KOKKOS_ENABLE_PTHREAD) - message(STATUS " Host Parallel: Pthread") -elseif(KOKKOS_ENABLE_QTHREADS) - message(STATUS " Host Parallel: Qthreads") -else() - message(STATUS " Host Parallel: None") -endif() - -if(KOKKOS_ENABLE_SERIAL) - message(STATUS " Host Serial: Serial") -else() - message(STATUS " Host Serial: None") -endif() - -message(STATUS "") -message(STATUS "Architectures") -message(STATUS " Host Architecture: ${KOKKOS_HOST_ARCH}") -message(STATUS " Device Architecture: ${KOKKOS_GPU_ARCH}") - -message(STATUS "") -message(STATUS "Enabled options") - -if(KOKKOS_SEPARATE_LIBS) - message(STATUS " KOKKOS_SEPARATE_LIBS") -endif() - -if(KOKKOS_ENABLE_HWLOC) - message(STATUS " KOKKOS_ENABLE_HWLOC") -endif() - -if(KOKKOS_ENABLE_MEMKIND) - message(STATUS " KOKKOS_ENABLE_MEMKIND") -endif() - -if(KOKKOS_DEBUG) - message(STATUS " KOKKOS_DEBUG") -endif() - -if(KOKKOS_ENABLE_PROFILING) - message(STATUS " KOKKOS_ENABLE_PROFILING") -endif() - -if(KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION) - message(STATUS " KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION") -endif() - -if(KOKKOS_ENABLE_CUDA) - if(KOKKOS_ENABLE_CUDA_LDG_INTRINSIC) - message(STATUS " KOKKOS_ENABLE_CUDA_LDG_INTRINSIC") - endif() - - if(KOKKOS_ENABLE_CUDA_UVM) - message(STATUS " KOKKOS_ENABLE_CUDA_UVM") - endif() - - if(KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE) - message(STATUS " KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE") - endif() - - if(KOKKOS_ENABLE_CUDA_LAMBDA) - message(STATUS " KOKKOS_ENABLE_CUDA_LAMBDA") - endif() - - if(KOKKOS_CUDA_DIR) - message(STATUS " KOKKOS_CUDA_DIR: ${KOKKOS_CUDA_DIR}") - endif() -endif() - -if(KOKKOS_QTHREADS_DIR) - message(STATUS " KOKKOS_QTHREADS_DIR: ${KOKKOS_QTHREADS_DIR}") -endif() - -if(KOKKOS_HWLOC_DIR) - message(STATUS " KOKKOS_HWLOC_DIR: ${KOKKOS_HWLOC_DIR}") -endif() - -if(KOKKOS_MEMKIND_DIR) - message(STATUS " KOKKOS_MEMKIND_DIR: ${KOKKOS_MEMKIND_DIR}") -endif() - -message(STATUS "*****************************************************") -message(STATUS "") - -################################ SET UP PROJECT ################################ - -configure_file( - ${Kokkos_SOURCE_DIR}/core/cmake/KokkosCore_config.h.in - ${Kokkos_BINARY_DIR}/KokkosCore_config.h -) - -SET(INSTALL_LIB_DIR lib CACHE PATH "Installation directory for libraries") -SET(INSTALL_BIN_DIR bin CACHE PATH "Installation directory for executables") -SET(INSTALL_INCLUDE_DIR ${KOKKOS_HEADER_DIR} CACHE PATH - "Installation directory for header files") -IF(WIN32 AND NOT CYGWIN) - SET(DEF_INSTALL_CMAKE_DIR CMake) -ELSE() - SET(DEF_INSTALL_CMAKE_DIR lib/CMake/Kokkos) -ENDIF() - -SET(INSTALL_CMAKE_DIR ${DEF_INSTALL_CMAKE_DIR} CACHE PATH - "Installation directory for CMake files") - -# Make relative paths absolute (needed later on) -FOREACH(p LIB BIN INCLUDE CMAKE) - SET(var INSTALL_${p}_DIR) - IF(NOT IS_ABSOLUTE "${${var}}") - SET(${var} "${CMAKE_INSTALL_PREFIX}/${${var}}") - ENDIF() -ENDFOREACH() - -# set up include-directories -SET (Kokkos_INCLUDE_DIRS - ${Kokkos_SOURCE_DIR}/core/src - ${Kokkos_SOURCE_DIR}/containers/src - ${Kokkos_SOURCE_DIR}/algorithms/src - ${Kokkos_BINARY_DIR} # to find KokkosCore_config.h - ${KOKKOS_INCLUDE_DIRS} -) - -# pass include dirs back to parent scope -SET(Kokkos_INCLUDE_DIRS_RET ${Kokkos_INCLUDE_DIRS} PARENT_SCOPE) - -INCLUDE_DIRECTORIES(${Kokkos_INCLUDE_DIRS}) - -IF(KOKKOS_SEPARATE_LIBS) - # kokkoscore - ADD_LIBRARY( - kokkoscore - ${KOKKOS_CORE_SRCS} - ) - - target_compile_options( - kokkoscore - PUBLIC ${KOKKOS_CXX_FLAGS} - ) - - target_compile_features( - kokkoscore - PUBLIC ${KOKKOS_CXX11_FEATURES} - ) - - # Install the kokkoscore library - INSTALL (TARGETS kokkoscore - ARCHIVE DESTINATION ${CMAKE_INSTALL_PREFIX}/lib - LIBRARY DESTINATION ${CMAKE_INSTALL_PREFIX}/lib - RUNTIME DESTINATION ${CMAKE_INSTALL_PREFIX}/bin - ) - - # Install the kokkoscore headers - INSTALL (DIRECTORY - ${Kokkos_SOURCE_DIR}/core/src/ - DESTINATION ${KOKKOS_HEADER_DIR} - FILES_MATCHING PATTERN "*.hpp" - ) - - # Install KokkosCore_config.h header - INSTALL (FILES - ${Kokkos_BINARY_DIR}/KokkosCore_config.h - DESTINATION ${KOKKOS_HEADER_DIR} - ) - - TARGET_LINK_LIBRARIES( - kokkoscore - ${KOKKOS_LD_FLAGS} - ${KOKKOS_LIBS} - ) - - # kokkoscontainers - ADD_LIBRARY( - kokkoscontainers - ${KOKKOS_CONTAINERS_SRCS} - ) - - TARGET_LINK_LIBRARIES( - kokkoscontainers - kokkoscore - ) - - # Install the kokkocontainers library - INSTALL (TARGETS kokkoscontainers - ARCHIVE DESTINATION ${CMAKE_INSTALL_PREFIX}/lib - LIBRARY DESTINATION ${CMAKE_INSTALL_PREFIX}/lib - RUNTIME DESTINATION ${CMAKE_INSTALL_PREFIX}/bin) - - # Install the kokkoscontainers headers - INSTALL (DIRECTORY - ${Kokkos_SOURCE_DIR}/containers/src/ - DESTINATION ${KOKKOS_HEADER_DIR} - FILES_MATCHING PATTERN "*.hpp" - ) - - # kokkosalgorithms - Build as interface library since no source files. - ADD_LIBRARY( - kokkosalgorithms - INTERFACE - ) - - target_include_directories( - kokkosalgorithms - INTERFACE ${Kokkos_SOURCE_DIR}/algorithms/src - ) - - TARGET_LINK_LIBRARIES( - kokkosalgorithms - INTERFACE kokkoscore - ) - - # Install the kokkoalgorithms library - INSTALL (TARGETS kokkosalgorithms - ARCHIVE DESTINATION ${CMAKE_INSTALL_PREFIX}/lib - LIBRARY DESTINATION ${CMAKE_INSTALL_PREFIX}/lib - RUNTIME DESTINATION ${CMAKE_INSTALL_PREFIX}/bin) - - # Install the kokkosalgorithms headers - INSTALL (DIRECTORY - ${Kokkos_SOURCE_DIR}/algorithms/src/ - DESTINATION ${KOKKOS_INSTALL_INDLUDE_DIR} - FILES_MATCHING PATTERN "*.hpp" - ) - - SET (Kokkos_LIBRARIES_NAMES kokkoscore kokkoscontainers kokkosalgorithms) - -ELSE() - # kokkos - ADD_LIBRARY( - kokkos - ${KOKKOS_CORE_SRCS} - ${KOKKOS_CONTAINERS_SRCS} - ) - - target_compile_options( - kokkos - PUBLIC ${KOKKOS_CXX_FLAGS} - ) - - target_compile_features( - kokkos - PUBLIC ${KOKKOS_CXX11_FEATURES} - ) - - TARGET_LINK_LIBRARIES( - kokkos - ${KOKKOS_LD_FLAGS} - ${KOKKOS_LIBS} - ) - - # Install the kokkos library - INSTALL (TARGETS kokkos - EXPORT KokkosTargets - ARCHIVE DESTINATION ${CMAKE_INSTALL_PREFIX}/lib - LIBRARY DESTINATION ${CMAKE_INSTALL_PREFIX}/lib - RUNTIME DESTINATION ${CMAKE_INSTALL_PREFIX}/bin) - - - # Install the kokkos headers - INSTALL (DIRECTORY - EXPORT KokkosTargets - ${Kokkos_SOURCE_DIR}/core/src/ - DESTINATION ${KOKKOS_HEADER_DIR} - FILES_MATCHING PATTERN "*.hpp" - ) - INSTALL (DIRECTORY - EXPORT KokkosTargets - ${Kokkos_SOURCE_DIR}/containers/src/ - DESTINATION ${KOKKOS_HEADER_DIR} - FILES_MATCHING PATTERN "*.hpp" - ) - INSTALL (DIRECTORY - EXPORT KokkosTargets - ${Kokkos_SOURCE_DIR}/algorithms/src/ - DESTINATION ${KOKKOS_HEADER_DIR} - FILES_MATCHING PATTERN "*.hpp" - ) - - INSTALL (FILES - ${Kokkos_BINARY_DIR}/KokkosCore_config.h - DESTINATION ${KOKKOS_HEADER_DIR} - ) - - include_directories(${Kokkos_BINARY_DIR}) - include_directories(${Kokkos_SOURCE_DIR}/core/src) - include_directories(${Kokkos_SOURCE_DIR}/containers/src) - include_directories(${Kokkos_SOURCE_DIR}/algorithms/src) - - - SET (Kokkos_LIBRARIES_NAMES kokkos) - -endif() - -# Add all targets to the build-tree export set -export(TARGETS ${Kokkos_LIBRARIES_NAMES} - FILE "${Kokkos_BINARY_DIR}/KokkosTargets.cmake") - -# Export the package for use from the build-tree -# (this registers the build-tree with a global CMake-registry) -export(PACKAGE Kokkos) - -# Create the KokkosConfig.cmake and KokkosConfigVersion files -file(RELATIVE_PATH REL_INCLUDE_DIR "${INSTALL_CMAKE_DIR}" - "${INSTALL_INCLUDE_DIR}") -# ... for the build tree -set(CONF_INCLUDE_DIRS "${Kokkos_SOURCE_DIR}" "${Kokkos_BINARY_DIR}") -configure_file(${Kokkos_SOURCE_DIR}/cmake/KokkosConfig.cmake.in - "${Kokkos_BINARY_DIR}/KokkosConfig.cmake" @ONLY) -# ... for the install tree -set(CONF_INCLUDE_DIRS "\${Kokkos_CMAKE_DIR}/${REL_INCLUDE_DIR}") -configure_file(${Kokkos_SOURCE_DIR}/cmake/KokkosConfig.cmake.in - "${Kokkos_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/KokkosConfig.cmake" @ONLY) - -# Install the KokkosConfig.cmake and KokkosConfigVersion.cmake -install(FILES - "${Kokkos_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/KokkosConfig.cmake" - DESTINATION "${INSTALL_CMAKE_DIR}") - -# Install the export set for use with the install-tree -INSTALL(EXPORT KokkosTargets DESTINATION - "${INSTALL_CMAKE_DIR}") diff --git a/lib/kokkos/cmake/kokkos_build.cmake b/lib/kokkos/cmake/kokkos_build.cmake new file mode 100644 index 0000000000..76d0655adb --- /dev/null +++ b/lib/kokkos/cmake/kokkos_build.cmake @@ -0,0 +1,229 @@ +############################ Detect if submodule ############################### +# +# With thanks to StackOverflow: +# http://stackoverflow.com/questions/25199677/how-to-detect-if-current-scope-has-a-parent-in-cmake +# +get_directory_property(HAS_PARENT PARENT_DIRECTORY) +if(HAS_PARENT) + message(STATUS "Submodule build") + SET(KOKKOS_HEADER_DIR "include/kokkos") +else() + message(STATUS "Standalone build") + SET(KOKKOS_HEADER_DIR "include") +endif() + +################################ Handle the actual build ####################### + +SET(INSTALL_LIB_DIR lib CACHE PATH "Installation directory for libraries") +SET(INSTALL_BIN_DIR bin CACHE PATH "Installation directory for executables") +SET(INSTALL_INCLUDE_DIR ${KOKKOS_HEADER_DIR} CACHE PATH + "Installation directory for header files") +IF(WIN32 AND NOT CYGWIN) + SET(DEF_INSTALL_CMAKE_DIR CMake) +ELSE() + SET(DEF_INSTALL_CMAKE_DIR lib/CMake/Kokkos) +ENDIF() + +SET(INSTALL_CMAKE_DIR ${DEF_INSTALL_CMAKE_DIR} CACHE PATH + "Installation directory for CMake files") + +# Make relative paths absolute (needed later on) +FOREACH(p LIB BIN INCLUDE CMAKE) + SET(var INSTALL_${p}_DIR) + IF(NOT IS_ABSOLUTE "${${var}}") + SET(${var} "${CMAKE_INSTALL_PREFIX}/${${var}}") + ENDIF() +ENDFOREACH() + +# set up include-directories +SET (Kokkos_INCLUDE_DIRS + ${Kokkos_SOURCE_DIR}/core/src + ${Kokkos_SOURCE_DIR}/containers/src + ${Kokkos_SOURCE_DIR}/algorithms/src + ${Kokkos_BINARY_DIR} # to find KokkosCore_config.h + ${KOKKOS_INCLUDE_DIRS} +) + +# pass include dirs back to parent scope +if(HAS_PARENT) +SET(Kokkos_INCLUDE_DIRS_RET ${Kokkos_INCLUDE_DIRS} PARENT_SCOPE) +else() +SET(Kokkos_INCLUDE_DIRS_RET ${Kokkos_INCLUDE_DIRS}) +endif() + +INCLUDE_DIRECTORIES(${Kokkos_INCLUDE_DIRS}) + +IF(KOKKOS_SEPARATE_LIBS) + # Sources come from makefile-generated kokkos_generated_settings.cmake file + # Separate libs need to separate the sources + set_kokkos_srcs(KOKKOS_SRC ${KOKKOS_SRC}) + + # kokkoscore + ADD_LIBRARY( + kokkoscore + ${KOKKOS_CORE_SRCS} + ) + + target_compile_options( + kokkoscore + PUBLIC $<$:${KOKKOS_CXX_FLAGS}> + ) + + target_include_directories( + kokkoscore + PUBLIC + ${KOKKOS_TPL_INCLUDE_DIRS} + ) + + foreach(lib IN LISTS KOKKOS_TPL_LIBRARY_NAMES) + find_library(LIB_${lib} ${lib} PATHS ${KOKKOS_TPL_LIBRARY_DIRS}) + target_link_libraries(kokkoscore PUBLIC ${LIB_${lib}}) + endforeach() + + target_link_libraries(kokkoscore PUBLIC "${KOKKOS_LINK_FLAGS}") + + # Install the kokkoscore library + INSTALL (TARGETS kokkoscore + EXPORT KokkosTargets + ARCHIVE DESTINATION ${CMAKE_INSTALL_PREFIX}/lib + LIBRARY DESTINATION ${CMAKE_INSTALL_PREFIX}/lib + RUNTIME DESTINATION ${CMAKE_INSTALL_PREFIX}/bin + ) + + # kokkoscontainers + if (DEFINED KOKKOS_CONTAINERS_SRCS) + ADD_LIBRARY( + kokkoscontainers + ${KOKKOS_CONTAINERS_SRCS} + ) + endif() + + TARGET_LINK_LIBRARIES( + kokkoscontainers + kokkoscore + ) + + # Install the kokkocontainers library + INSTALL (TARGETS kokkoscontainers + EXPORT KokkosTargets + ARCHIVE DESTINATION ${CMAKE_INSTALL_PREFIX}/lib + LIBRARY DESTINATION ${CMAKE_INSTALL_PREFIX}/lib + RUNTIME DESTINATION ${CMAKE_INSTALL_PREFIX}/bin) + + # kokkosalgorithms - Build as interface library since no source files. + ADD_LIBRARY( + kokkosalgorithms + INTERFACE + ) + + target_include_directories( + kokkosalgorithms + INTERFACE ${Kokkos_SOURCE_DIR}/algorithms/src + ) + + TARGET_LINK_LIBRARIES( + kokkosalgorithms + INTERFACE kokkoscore + ) + + # Install the kokkoalgorithms library + INSTALL (TARGETS kokkosalgorithms + ARCHIVE DESTINATION ${CMAKE_INSTALL_PREFIX}/lib + LIBRARY DESTINATION ${CMAKE_INSTALL_PREFIX}/lib + RUNTIME DESTINATION ${CMAKE_INSTALL_PREFIX}/bin) + + SET (Kokkos_LIBRARIES_NAMES kokkoscore kokkoscontainers kokkosalgorithms) + +ELSE() + # kokkos + ADD_LIBRARY( + kokkos + ${KOKKOS_CORE_SRCS} + ${KOKKOS_CONTAINERS_SRCS} + ) + + target_compile_options( + kokkos + PUBLIC $<$:${KOKKOS_CXX_FLAGS}> + ) + + target_include_directories( + kokkos + PUBLIC + ${KOKKOS_TPL_INCLUDE_DIRS} + ) + + foreach(lib IN LISTS KOKKOS_TPL_LIBRARY_NAMES) + find_library(LIB_${lib} ${lib} PATHS ${KOKKOS_TPL_LIBRARY_DIRS}) + target_link_libraries(kokkos PUBLIC ${LIB_${lib}}) + endforeach() + + target_link_libraries(kokkos PUBLIC "${KOKKOS_LINK_FLAGS}") + + # Install the kokkos library + INSTALL (TARGETS kokkos + EXPORT KokkosTargets + ARCHIVE DESTINATION ${CMAKE_INSTALL_PREFIX}/lib + LIBRARY DESTINATION ${CMAKE_INSTALL_PREFIX}/lib + RUNTIME DESTINATION ${CMAKE_INSTALL_PREFIX}/bin) + + + SET (Kokkos_LIBRARIES_NAMES kokkos) + +endif() # KOKKOS_SEPARATE_LIBS + +# Install the kokkos headers +INSTALL (DIRECTORY + EXPORT KokkosTargets + ${Kokkos_SOURCE_DIR}/core/src/ + DESTINATION ${KOKKOS_HEADER_DIR} + FILES_MATCHING PATTERN "*.hpp" +) +INSTALL (DIRECTORY + EXPORT KokkosTargets + ${Kokkos_SOURCE_DIR}/containers/src/ + DESTINATION ${KOKKOS_HEADER_DIR} + FILES_MATCHING PATTERN "*.hpp" +) +INSTALL (DIRECTORY + EXPORT KokkosTargets + ${Kokkos_SOURCE_DIR}/algorithms/src/ + DESTINATION ${KOKKOS_HEADER_DIR} + FILES_MATCHING PATTERN "*.hpp" +) + +INSTALL (FILES + ${Kokkos_BINARY_DIR}/KokkosCore_config.h + DESTINATION ${KOKKOS_HEADER_DIR} +) + +# Add all targets to the build-tree export set +export(TARGETS ${Kokkos_LIBRARIES_NAMES} + FILE "${Kokkos_BINARY_DIR}/KokkosTargets.cmake") + +# Export the package for use from the build-tree +# (this registers the build-tree with a global CMake-registry) +export(PACKAGE Kokkos) + +# Create the KokkosConfig.cmake and KokkosConfigVersion files +file(RELATIVE_PATH REL_INCLUDE_DIR "${INSTALL_CMAKE_DIR}" + "${INSTALL_INCLUDE_DIR}") +# ... for the build tree +set(CONF_INCLUDE_DIRS "${Kokkos_SOURCE_DIR}" "${Kokkos_BINARY_DIR}") +configure_file(${Kokkos_SOURCE_DIR}/cmake/KokkosConfig.cmake.in + "${Kokkos_BINARY_DIR}/KokkosConfig.cmake" @ONLY) +# ... for the install tree +set(CONF_INCLUDE_DIRS "\${Kokkos_CMAKE_DIR}/${REL_INCLUDE_DIR}") +configure_file(${Kokkos_SOURCE_DIR}/cmake/KokkosConfig.cmake.in + "${Kokkos_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/KokkosConfig.cmake" @ONLY) + +# Install the KokkosConfig.cmake and KokkosConfigVersion.cmake +install(FILES + "${Kokkos_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/KokkosConfig.cmake" + DESTINATION "${INSTALL_CMAKE_DIR}") + +#This seems not to do anything? +#message(STATUS "KokkosTargets: " ${KokkosTargets}) +# Install the export set for use with the install-tree +INSTALL(EXPORT KokkosTargets DESTINATION + "${INSTALL_CMAKE_DIR}") diff --git a/lib/kokkos/cmake/kokkos_functions.cmake b/lib/kokkos/cmake/kokkos_functions.cmake new file mode 100644 index 0000000000..c0c62ccb6a --- /dev/null +++ b/lib/kokkos/cmake/kokkos_functions.cmake @@ -0,0 +1,345 @@ +################################### FUNCTIONS ################################## +# List of functions +# set_kokkos_cxx_compiler +# set_kokkos_cxx_standard +# set_kokkos_srcs + +#------------------------------------------------------------------------------- +# function(set_kokkos_cxx_compiler) +# Sets the following compiler variables that are analogous to the CMAKE_* +# versions. We add the ability to detect NVCC (really nvcc_wrapper). +# KOKKOS_CXX_COMPILER +# KOKKOS_CXX_COMPILER_ID +# KOKKOS_CXX_COMPILER_VERSION +# +# Inputs: +# KOKKOS_ENABLE_CUDA +# CMAKE_CXX_COMPILER +# CMAKE_CXX_COMPILER_ID +# CMAKE_CXX_COMPILER_VERSION +# +# Also verifies the compiler version meets the minimum required by Kokkos. +function(set_kokkos_cxx_compiler) + # Since CMake doesn't recognize the nvcc compiler until 3.8, we use our own + # version of the CMake variables and detect nvcc ourselves. Initially set to + # the CMake variable values. + set(INTERNAL_CXX_COMPILER ${CMAKE_CXX_COMPILER}) + set(INTERNAL_CXX_COMPILER_ID ${CMAKE_CXX_COMPILER_ID}) + set(INTERNAL_CXX_COMPILER_VERSION ${CMAKE_CXX_COMPILER_VERSION}) + + # Check if the compiler is nvcc (which really means nvcc_wrapper). + execute_process(COMMAND ${INTERNAL_CXX_COMPILER} --version + COMMAND grep nvcc + COMMAND wc -l + OUTPUT_VARIABLE INTERNAL_HAVE_COMPILER_NVCC + OUTPUT_STRIP_TRAILING_WHITESPACE) + + string(REGEX REPLACE "^ +" "" + INTERNAL_HAVE_COMPILER_NVCC ${INTERNAL_HAVE_COMPILER_NVCC}) + + if(INTERNAL_HAVE_COMPILER_NVCC) + # Set the compiler id to nvcc. We use the value used by CMake 3.8. + set(INTERNAL_CXX_COMPILER_ID NVIDIA) + + # Set nvcc's compiler version. + execute_process(COMMAND ${INTERNAL_CXX_COMPILER} --version + COMMAND grep release + OUTPUT_VARIABLE INTERNAL_CXX_COMPILER_VERSION + OUTPUT_STRIP_TRAILING_WHITESPACE) + + string(REGEX MATCH "[0-9]+\.[0-9]+\.[0-9]+$" + INTERNAL_CXX_COMPILER_VERSION ${INTERNAL_CXX_COMPILER_VERSION}) + endif() + + # Enforce the minimum compilers supported by Kokkos. + set(KOKKOS_MESSAGE_TEXT "Compiler not supported by Kokkos. Required compiler versions:") + set(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n Clang 3.5.2 or higher") + set(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n GCC 4.8.4 or higher") + set(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n Intel 15.0.2 or higher") + set(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n NVCC 7.0.28 or higher") + set(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n PGI 17.1 or higher\n") + + if(INTERNAL_CXX_COMPILER_ID STREQUAL Clang) + if(INTERNAL_CXX_COMPILER_VERSION VERSION_LESS 3.5.2) + message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}") + endif() + elseif(INTERNAL_CXX_COMPILER_ID STREQUAL GNU) + if(INTERNAL_CXX_COMPILER_VERSION VERSION_LESS 4.8.4) + message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}") + endif() + elseif(INTERNAL_CXX_COMPILER_ID STREQUAL Intel) + if(INTERNAL_CXX_COMPILER_VERSION VERSION_LESS 15.0.2) + message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}") + endif() + elseif(INTERNAL_CXX_COMPILER_ID STREQUAL NVIDIA) + if(INTERNAL_CXX_COMPILER_VERSION VERSION_LESS 7.0.28) + message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}") + endif() + elseif(INTERNAL_CXX_COMPILER_ID STREQUAL PGI) + if(INTERNAL_CXX_COMPILER_VERSION VERSION_LESS 17.1) + message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}") + endif() + endif() + + # Enforce that extensions are turned off for nvcc_wrapper. + if(INTERNAL_CXX_COMPILER_ID STREQUAL NVIDIA) + if(DEFINED CMAKE_CXX_EXTENSIONS AND CMAKE_CXX_EXTENSIONS STREQUAL ON) + message(FATAL_ERROR "NVCC doesn't support C++ extensions. Set CMAKE_CXX_EXTENSIONS to OFF in your CMakeLists.txt.") + endif() + endif() + + if(KOKKOS_ENABLE_CUDA) + # Enforce that the compiler can compile CUDA code. + if(INTERNAL_CXX_COMPILER_ID STREQUAL Clang) + if(INTERNAL_CXX_COMPILER_VERSION VERSION_LESS 4.0.0) + message(FATAL_ERROR "Compiling CUDA code directly with Clang requires version 4.0.0 or higher.") + endif() + elseif(NOT INTERNAL_CXX_COMPILER_ID STREQUAL NVIDIA) + message(FATAL_ERROR "Invalid compiler for CUDA. The compiler must be nvcc_wrapper or Clang.") + endif() + endif() + + set(KOKKOS_CXX_COMPILER ${INTERNAL_CXX_COMPILER} PARENT_SCOPE) + set(KOKKOS_CXX_COMPILER_ID ${INTERNAL_CXX_COMPILER_ID} PARENT_SCOPE) + set(KOKKOS_CXX_COMPILER_VERSION ${INTERNAL_CXX_COMPILER_VERSION} PARENT_SCOPE) +endfunction() + +#------------------------------------------------------------------------------- +# function(set_kokkos_cxx_standard) +# Transitively enforces that the appropriate CXX standard compile flags (C++11 +# or above) are added to targets that use the Kokkos library. Compile features +# are used if possible. Otherwise, the appropriate flags are added to +# KOKKOS_CXX_FLAGS. Values set by the user to CMAKE_CXX_STANDARD and +# CMAKE_CXX_EXTENSIONS are honored. +# +# Outputs: +# KOKKOS_CXX11_FEATURES +# KOKKOS_CXX_FLAGS +# +# Inputs: +# KOKKOS_CXX_COMPILER +# KOKKOS_CXX_COMPILER_ID +# KOKKOS_CXX_COMPILER_VERSION +# +function(set_kokkos_cxx_standard) + # The following table lists the versions of CMake that supports CXX_STANDARD + # and the CXX compile features for different compilers. The versions are + # based on CMake documentation, looking at CMake code, and verifying by + # testing with specific CMake versions. + # + # COMPILER CXX_STANDARD Compile Features + # --------------------------------------------------------------- + # Clang 3.1 3.1 + # GNU 3.1 3.2 + # AppleClang 3.2 3.2 + # Intel 3.6 3.6 + # Cray No No + # PGI No No + # XL No No + # + # For compiling CUDA code using nvcc_wrapper, we will use the host compiler's + # flags for turning on C++11. Since for compiler ID and versioning purposes + # CMake recognizes the host compiler when calling nvcc_wrapper, this just + # works. Both NVCC and nvcc_wrapper only recognize '-std=c++11' which means + # that we can only use host compilers for CUDA builds that use those flags. + # It also means that extensions (gnu++11) can't be turned on for CUDA builds. + + # Check if we can use compile features. + if(NOT KOKKOS_CXX_COMPILER_ID STREQUAL NVIDIA) + if(CMAKE_CXX_COMPILER_ID STREQUAL Clang) + if(NOT CMAKE_VERSION VERSION_LESS 3.1) + set(INTERNAL_USE_COMPILE_FEATURES ON) + endif() + elseif(CMAKE_CXX_COMPILER_ID STREQUAL AppleClang OR CMAKE_CXX_COMPILER_ID STREQUAL GNU) + if(NOT CMAKE_VERSION VERSION_LESS 3.2) + set(INTERNAL_USE_COMPILE_FEATURES ON) + endif() + elseif(CMAKE_CXX_COMPILER_ID STREQUAL Intel) + if(NOT CMAKE_VERSION VERSION_LESS 3.6) + set(INTERNAL_USE_COMPILE_FEATURES ON) + endif() + endif() + endif() + + if(INTERNAL_USE_COMPILE_FEATURES) + # Use the compile features aspect of CMake to transitively cause C++ flags + # to populate to user code. + + # I'm using a hack by requiring features that I know force the lowest version + # of the compilers we want to support. Clang 3.3 and later support all of + # the C++11 standard. With CMake 3.8 and higher, we could switch to using + # cxx_std_11. + set(KOKKOS_CXX11_FEATURES + cxx_nonstatic_member_init # Forces GCC 4.7 or later and Intel 14.0 or later. + PARENT_SCOPE + ) + else() + # CXX compile features are not yet implemented for this combination of + # compiler and version of CMake. + + if(CMAKE_CXX_COMPILER_ID STREQUAL AppleClang) + # Versions of CMAKE before 3.2 don't support CXX_STANDARD or C++ compile + # features for the AppleClang compiler. Set compiler flags transitively + # here such that they trickle down to a call to target_compile_options(). + + # The following two blocks of code were copied from + # /Modules/Compiler/AppleClang-CXX.cmake from CMake 3.7.2 and then + # modified. + if(NOT CMAKE_CXX_COMPILER_VERSION VERSION_LESS 4.0) + set(INTERNAL_CXX11_STANDARD_COMPILE_OPTION "-std=c++11") + set(INTERNAL_CXX11_EXTENSION_COMPILE_OPTION "-std=gnu++11") + endif() + + if(NOT CMAKE_CXX_COMPILER_VERSION VERSION_LESS 6.1) + set(INTERNAL_CXX14_STANDARD_COMPILE_OPTION "-std=c++14") + set(INTERNAL_CXX14_EXTENSION_COMPILE_OPTION "-std=gnu++14") + elseif(NOT CMAKE_CXX_COMPILER_VERSION VERSION_LESS 5.1) + # AppleClang 5.0 knows this flag, but does not set a __cplusplus macro + # greater than 201103L. + set(INTERNAL_CXX14_STANDARD_COMPILE_OPTION "-std=c++1y") + set(INTERNAL_CXX14_EXTENSION_COMPILE_OPTION "-std=gnu++1y") + endif() + elseif(CMAKE_CXX_COMPILER_ID STREQUAL Intel) + # Versions of CMAKE before 3.6 don't support CXX_STANDARD or C++ compile + # features for the Intel compiler. Set compiler flags transitively here + # such that they trickle down to a call to target_compile_options(). + + # The following three blocks of code were copied from + # /Modules/Compiler/Intel-CXX.cmake from CMake 3.7.2 and then modified. + if("x${CMAKE_CXX_SIMULATE_ID}" STREQUAL "xMSVC") + set(_std -Qstd) + set(_ext c++) + else() + set(_std -std) + set(_ext gnu++) + endif() + + if(NOT CMAKE_CXX_COMPILER_VERSION VERSION_LESS 15.0.2) + set(INTERNAL_CXX14_STANDARD_COMPILE_OPTION "${_std}=c++14") + # TODO: There is no gnu++14 value supported; figure out what to do. + set(INTERNAL_CXX14_EXTENSION_COMPILE_OPTION "${_std}=c++14") + elseif(NOT CMAKE_CXX_COMPILER_VERSION VERSION_LESS 15.0.0) + set(INTERNAL_CXX14_STANDARD_COMPILE_OPTION "${_std}=c++1y") + # TODO: There is no gnu++14 value supported; figure out what to do. + set(INTERNAL_CXX14_EXTENSION_COMPILE_OPTION "${_std}=c++1y") + endif() + + if(NOT CMAKE_CXX_COMPILER_VERSION VERSION_LESS 13.0) + set(INTERNAL_CXX11_STANDARD_COMPILE_OPTION "${_std}=c++11") + set(INTERNAL_CXX11_EXTENSION_COMPILE_OPTION "${_std}=${_ext}11") + elseif(NOT CMAKE_CXX_COMPILER_VERSION VERSION_LESS 12.1) + set(INTERNAL_CXX11_STANDARD_COMPILE_OPTION "${_std}=c++0x") + set(INTERNAL_CXX11_EXTENSION_COMPILE_OPTION "${_std}=${_ext}0x") + endif() + elseif(CMAKE_CXX_COMPILER_ID STREQUAL Cray) + # CMAKE doesn't support CXX_STANDARD or C++ compile features for the Cray + # compiler. Set compiler options transitively here such that they trickle + # down to a call to target_compile_options(). + set(INTERNAL_CXX11_STANDARD_COMPILE_OPTION "-hstd=c++11") + set(INTERNAL_CXX11_EXTENSION_COMPILE_OPTION "-hstd=c++11") + set(INTERNAL_CXX14_STANDARD_COMPILE_OPTION "-hstd=c++11") + set(INTERNAL_CXX14_EXTENSION_COMPILE_OPTION "-hstd=c++11") + elseif(CMAKE_CXX_COMPILER_ID STREQUAL PGI) + # CMAKE doesn't support CXX_STANDARD or C++ compile features for the PGI + # compiler. Set compiler options transitively here such that they trickle + # down to a call to target_compile_options(). + set(INTERNAL_CXX11_STANDARD_COMPILE_OPTION "--c++11") + set(INTERNAL_CXX11_EXTENSION_COMPILE_OPTION "--c++11") + set(INTERNAL_CXX14_STANDARD_COMPILE_OPTION "--c++11") + set(INTERNAL_CXX14_EXTENSION_COMPILE_OPTION "--c++11") + elseif(CMAKE_CXX_COMPILER_ID STREQUAL XL) + # CMAKE doesn't support CXX_STANDARD or C++ compile features for the XL + # compiler. Set compiler options transitively here such that they trickle + # down to a call to target_compile_options(). + set(INTERNAL_CXX11_STANDARD_COMPILE_OPTION "-std=c++11") + set(INTERNAL_CXX11_EXTENSION_COMPILE_OPTION "-std=c++11") + set(INTERNAL_CXX14_STANDARD_COMPILE_OPTION "-std=c++11") + set(INTERNAL_CXX14_EXTENSION_COMPILE_OPTION "-std=c++11") + else() + # Assume GNU. CMAKE_CXX_STANDARD is handled correctly by CMake 3.1 and + # above for this compiler. If the user explicitly requests a C++ + # standard, CMake takes care of it. If not, transitively require C++11. + if(NOT CMAKE_CXX_STANDARD) + set(INTERNAL_CXX11_STANDARD_COMPILE_OPTION ${CMAKE_CXX11_STANDARD_COMPILE_OPTION}) + set(INTERNAL_CXX11_EXTENSION_COMPILE_OPTION ${CMAKE_CXX11_EXTENSION_COMPILE_OPTION}) + endif() + endif() + + # Set the C++ standard info for Kokkos respecting user set values for + # CMAKE_CXX_STANDARD and CMAKE_CXX_EXTENSIONS. + # Only use cxx extension if explicitly requested + if(CMAKE_CXX_STANDARD EQUAL 14) + if(DEFINED CMAKE_CXX_EXTENSIONS AND CMAKE_CXX_EXTENSIONS STREQUAL ON) + set(INTERNAL_CXX_FLAGS ${INTERNAL_CXX14_EXTENSION_COMPILE_OPTION}) + else() + set(INTERNAL_CXX_FLAGS ${INTERNAL_CXX14_STANDARD_COMPILE_OPTION}) + endif() + elseif(CMAKE_CXX_STANDARD EQUAL 11) + if(DEFINED CMAKE_CXX_EXTENSIONS AND CMAKE_CXX_EXTENSIONS STREQUAL ON) + set(INTERNAL_CXX_FLAGS ${INTERNAL_CXX11_EXTENSION_COMPILE_OPTION}) + else() + set(INTERNAL_CXX_FLAGS ${INTERNAL_CXX11_STANDARD_COMPILE_OPTION}) + endif() + else() + # The user didn't explicitly request a standard, transitively require + # C++11 respecting CMAKE_CXX_EXTENSIONS. + if(DEFINED CMAKE_CXX_EXTENSIONS AND CMAKE_CXX_EXTENSIONS STREQUAL ON) + set(INTERNAL_CXX_FLAGS ${INTERNAL_CXX11_EXTENSION_COMPILE_OPTION}) + else() + set(INTERNAL_CXX_FLAGS ${INTERNAL_CXX11_STANDARD_COMPILE_OPTION}) + endif() + endif() + + set(KOKKOS_CXX_FLAGS ${INTERNAL_CXX_FLAGS} PARENT_SCOPE) + endif() +endfunction() + + +#------------------------------------------------------------------------------- +# function(set_kokkos_sources) +# Takes a list of sources for kokkos (e.g., KOKKOS_SRC from Makefile.kokkos and +# put it into kokkos_generated_settings.cmake) and sorts the files into the subpackages or +# separate_libraries. This is core and containers (algorithms is pure header +# files). +# +# Inputs: +# KOKKOS_SRC +# +# Outputs: +# KOKKOS_CORE_SRCS +# KOKKOS_CONTAINERS_SRCS +# +function(set_kokkos_srcs) + set(opts ) # no-value args + set(oneValArgs ) + set(multValArgs KOKKOS_SRC) # e.g., lists + cmake_parse_arguments(IN "${opts}" "${oneValArgs}" "${multValArgs}" ${ARGN}) + + foreach(sfile ${IN_KOKKOS_SRC}) + string(REPLACE "${CMAKE_CURRENT_SOURCE_DIR}/" "" stripfile "${sfile}") + string(REPLACE "/" ";" striplist "${stripfile}") + list(GET striplist 0 firstdir) + if(${firstdir} STREQUAL "core") + list(APPEND KOKKOS_CORE_SRCS ${sfile}) + else() + list(APPEND KOKKOS_CONTAINERS_SRCS ${sfile}) + endif() + endforeach() + set(KOKKOS_CORE_SRCS ${KOKKOS_CORE_SRCS} PARENT_SCOPE) + set(KOKKOS_CONTAINERS_SRCS ${KOKKOS_CONTAINERS_SRCS} PARENT_SCOPE) + return() +endfunction() + +# Setting a default value if it is not already set +macro(set_kokkos_default_default VARIABLE DEFAULT) + IF( "${KOKKOS_INTERNAL_ENABLE_${VARIABLE}_DEFAULT}" STREQUAL "" ) + IF( "${KOKKOS_ENABLE_${VARIABLE}}" STREQUAL "" ) + set(KOKKOS_INTERNAL_ENABLE_${VARIABLE}_DEFAULT ${DEFAULT}) + # MESSAGE(WARNING "Set: KOKKOS_INTERNAL_ENABLE_${VARIABLE}_DEFAULT to ${KOKKOS_INTERNAL_ENABLE_${VARIABLE}_DEFAULT}") + ELSE() + set(KOKKOS_INTERNAL_ENABLE_${VARIABLE}_DEFAULT ${KOKKOS_ENABLE_${VARIABLE}}) + # MESSAGE(WARNING "Set: KOKKOS_INTERNAL_ENABLE_${VARIABLE}_DEFAULT to ${KOKKOS_INTERNAL_ENABLE_${VARIABLE}_DEFAULT}") + ENDIF() + ENDIF() + UNSET(KOKKOS_ENABLE_${VARIABLE} CACHE) +endmacro() diff --git a/lib/kokkos/cmake/kokkos_options.cmake b/lib/kokkos/cmake/kokkos_options.cmake new file mode 100644 index 0000000000..25eb8e86ce --- /dev/null +++ b/lib/kokkos/cmake/kokkos_options.cmake @@ -0,0 +1,367 @@ +########################## NOTES ############################################### +# List the options for configuring kokkos using CMake method of doing it. +# These options then get mapped onto KOKKOS_SETTINGS environment variable by +# kokkos_settings.cmake. It is separate to allow other packages to override +# these variables (e.g., TriBITS). + +########################## AVAILABLE OPTIONS ################################### +# Use lists for documentation, verification, and programming convenience + +# All CMake options of the type KOKKOS_ENABLE_* +set(KOKKOS_INTERNAL_ENABLE_OPTIONS_LIST) +list(APPEND KOKKOS_INTERNAL_ENABLE_OPTIONS_LIST + Serial + OpenMP + Pthread + Qthread + Cuda + ROCm + HWLOC + MEMKIND + LIBRT + Cuda_Lambda + Cuda_Relocatable_Device_Code + Cuda_UVM + Cuda_LDG_Intrinsic + Debug + Debug_DualView_Modify_Check + Debug_Bounds_Check + Compiler_Warnings + Profiling + Profiling_Load_Print + Aggressive_Vectorization + Deprecated_Code + ) + +#------------------------------------------------------------------------------- +#------------------------------- Recognize CamelCase Options --------------------------- +#------------------------------------------------------------------------------- + +foreach(opt ${KOKKOS_INTERNAL_ENABLE_OPTIONS_LIST}) + string(TOUPPER ${opt} OPT ) + IF(DEFINED Kokkos_ENABLE_${opt}) + IF(DEFINED KOKKOS_ENABLE_${OPT}) + IF(NOT ("${KOKKOS_ENABLE_${OPT}}" STREQUAL "${Kokkos_ENABLE_${opt}}")) + IF(DEFINED KOKKOS_ENABLE_${OPT}_INTERNAL) + MESSAGE(WARNING "Defined both Kokkos_ENABLE_${opt}=[${Kokkos_ENABLE_${opt}}] and KOKKOS_ENABLE_${OPT}=[${KOKKOS_ENABLE_${OPT}}] and they differ! Could be caused by old CMakeCache Variable. Run CMake again and warning should disappear. If not you are truly setting both variables.") + IF(NOT ("${Kokkos_ENABLE_${opt}}" STREQUAL "${KOKKOS_ENABLE_${OPT}_INTERNAL}")) + UNSET(KOKKOS_ENABLE_${OPT} CACHE) + SET(KOKKOS_ENABLE_${OPT} ${Kokkos_ENABLE_${opt}}) + MESSAGE(WARNING "SET BOTH VARIABLES KOKKOS_ENABLE_${OPT}: ${KOKKOS_ENABLE_${OPT}}") + ELSE() + SET(Kokkos_ENABLE_${opt} ${KOKKOS_ENABLE_${OPT}}) + ENDIF() + ELSE() + MESSAGE(FATAL_ERROR "Defined both Kokkos_ENABLE_${opt}=[${Kokkos_ENABLE_${opt}}] and KOKKOS_ENABLE_${OPT}=[${KOKKOS_ENABLE_${OPT}}] and they differ!") + ENDIF() + ENDIF() + ELSE() + SET(KOKKOS_INTERNAL_ENABLE_${OPT}_DEFAULT ${Kokkos_ENABLE_${opt}}) + ENDIF() + ENDIF() +endforeach() + +IF(DEFINED Kokkos_Arch) + IF(DEFINED KOKKOS_ARCH) + IF(NOT (${KOKKOS_ARCH} STREQUAL "${Kokkos_Arch}")) + MESSAGE(FATAL_ERROR "Defined both Kokkos_Arch and KOKKOS_ARCH and they differ!") + ENDIF() + ELSE() + SET(KOKKOS_ARCH ${Kokkos_Arch}) + ENDIF() +ENDIF() + +#------------------------------------------------------------------------------- +# List of possible host architectures. +#------------------------------------------------------------------------------- +set(KOKKOS_ARCH_LIST) +list(APPEND KOKKOS_ARCH_LIST + None # No architecture optimization + AMDAVX # (HOST) AMD chip + ARMv80 # (HOST) ARMv8.0 Compatible CPU + ARMv81 # (HOST) ARMv8.1 Compatible CPU + ARMv8-ThunderX # (HOST) ARMv8 Cavium ThunderX CPU + WSM # (HOST) Intel Westmere CPU + SNB # (HOST) Intel Sandy/Ivy Bridge CPUs + HSW # (HOST) Intel Haswell CPUs + BDW # (HOST) Intel Broadwell Xeon E-class CPUs + SKX # (HOST) Intel Sky Lake Xeon E-class HPC CPUs (AVX512) + KNC # (HOST) Intel Knights Corner Xeon Phi + KNL # (HOST) Intel Knights Landing Xeon Phi + BGQ # (HOST) IBM Blue Gene Q + Power7 # (HOST) IBM POWER7 CPUs + Power8 # (HOST) IBM POWER8 CPUs + Power9 # (HOST) IBM POWER9 CPUs + Kepler # (GPU) NVIDIA Kepler default (generation CC 3.5) + Kepler30 # (GPU) NVIDIA Kepler generation CC 3.0 + Kepler32 # (GPU) NVIDIA Kepler generation CC 3.2 + Kepler35 # (GPU) NVIDIA Kepler generation CC 3.5 + Kepler37 # (GPU) NVIDIA Kepler generation CC 3.7 + Maxwell # (GPU) NVIDIA Maxwell default (generation CC 5.0) + Maxwell50 # (GPU) NVIDIA Maxwell generation CC 5.0 + Maxwell52 # (GPU) NVIDIA Maxwell generation CC 5.2 + Maxwell53 # (GPU) NVIDIA Maxwell generation CC 5.3 + Pascal60 # (GPU) NVIDIA Pascal generation CC 6.0 + Pascal61 # (GPU) NVIDIA Pascal generation CC 6.1 + ) + +# List of possible device architectures. +# The case and spelling here needs to match Makefile.kokkos +set(KOKKOS_DEVICES_LIST) +# Options: Cuda,ROCm,OpenMP,Pthread,Qthreads,Serial +list(APPEND KOKKOS_DEVICES_LIST + Cuda # NVIDIA GPU -- see below + OpenMP # OpenMP + Pthread # pthread + Qthreads # qthreads + Serial # serial + ROCm # Relocatable device code + ) + +# List of possible TPLs for Kokkos +# From Makefile.kokkos: Options: hwloc,librt,experimental_memkind +set(KOKKOS_USE_TPLS_LIST) +list(APPEND KOKKOS_USE_TPLS_LIST + HWLOC # hwloc + LIBRT # librt + MEMKIND # experimental_memkind + ) +# Map of cmake variables to Makefile variables +set(KOKKOS_INTERNAL_HWLOC hwloc) +set(KOKKOS_INTERNAL_LIBRT librt) +set(KOKKOS_INTERNAL_MEMKIND experimental_memkind) + +# List of possible Advanced options +set(KOKKOS_OPTIONS_LIST) +list(APPEND KOKKOS_OPTIONS_LIST + AGGRESSIVE_VECTORIZATION + DISABLE_PROFILING + DISABLE_DUALVIEW_MODIFY_CHECK + ENABLE_PROFILE_LOAD_PRINT + ) +# Map of cmake variables to Makefile variables +set(KOKKOS_INTERNAL_LDG_INTRINSIC use_ldg) +set(KOKKOS_INTERNAL_UVM librt) +set(KOKKOS_INTERNAL_RELOCATABLE_DEVICE_CODE rdc) + + +#------------------------------------------------------------------------------- +# List of possible Options for CUDA +#------------------------------------------------------------------------------- +# From Makefile.kokkos: Options: use_ldg,force_uvm,rdc +set(KOKKOS_CUDA_OPTIONS_LIST) +list(APPEND KOKKOS_CUDA_OPTIONS_LIST + LDG_INTRINSIC # use_ldg + UVM # force_uvm + RELOCATABLE_DEVICE_CODE # rdc + LAMBDA # enable_lambda + ) + +# Map of cmake variables to Makefile variables +set(KOKKOS_INTERNAL_LDG_INTRINSIC use_ldg) +set(KOKKOS_INTERNAL_UVM force_uvm) +set(KOKKOS_INTERNAL_RELOCATABLE_DEVICE_CODE rdc) +set(KOKKOS_INTERNAL_LAMBDA enable_lambda) + + +#------------------------------------------------------------------------------- +#------------------------------- Create doc strings ---------------------------- +#------------------------------------------------------------------------------- + +set(tmpr "\n ") +string(REPLACE ";" ${tmpr} KOKKOS_INTERNAL_ARCH_DOCSTR "${KOKKOS_ARCH_LIST}") +# This would be useful, but we use Foo_ENABLE mechanisms +#string(REPLACE ";" ${tmpr} KOKKOS_INTERNAL_DEVICES_DOCSTR "${KOKKOS_DEVICES_LIST}") +#string(REPLACE ";" ${tmpr} KOKKOS_INTERNAL_USE_TPLS_DOCSTR "${KOKKOS_USE_TPLS_LIST}") +#string(REPLACE ";" ${tmpr} KOKKOS_INTERNAL_CUDA_OPTIONS_DOCSTR "${KOKKOS_CUDA_OPTIONS_LIST}") + +#------------------------------------------------------------------------------- +#------------------------------- GENERAL OPTIONS ------------------------------- +#------------------------------------------------------------------------------- + +# Setting this variable to a value other than "None" can improve host +# performance by turning on architecture specific code. +# NOT SET is used to determine if the option is passed in. It is reset to +# default "None" down below. +set(KOKKOS_ARCH "NOT_SET" CACHE STRING + "Optimize for specific host architecture. Options are: ${KOKKOS_INTERNAL_ARCH_DOCSTR}") + +# Whether to build separate libraries or now +set(KOKKOS_SEPARATE_LIBS OFF CACHE BOOL "OFF = kokkos. ON = kokkoscore, kokkoscontainers, and kokkosalgorithms.") + +# Qthreads options. +set(KOKKOS_QTHREADS_DIR "" CACHE PATH "Location of Qthreads library.") + + +#------------------------------------------------------------------------------- +#------------------------------- KOKKOS_DEVICES -------------------------------- +#------------------------------------------------------------------------------- +# Figure out default settings +IF(Trilinos_ENABLE_Kokkos) + set_kokkos_default_default(SERIAL ON) + set_kokkos_default_default(PTHREAD OFF) + IF(TPL_ENABLE_QTHREAD) + set_kokkos_default_default(QTHREADS ${TPL_ENABLE_QTHREAD}) + ELSE() + set_kokkos_default_default(QTHREADS OFF) + ENDIF() + IF(Trilinos_ENABLE_OpenMP) + set_kokkos_default_default(OPENMP ${Trilinos_ENABLE_OpenMP}) + ELSE() + set_kokkos_default_default(OPENMP OFF) + ENDIF() + IF(TPL_ENABLE_CUDA) + set_kokkos_default_default(CUDA ${TPL_ENABLE_CUDA}) + ELSE() + set_kokkos_default_default(CUDA OFF) + ENDIF() + set_kokkos_default_default(ROCM OFF) +ELSE() + set_kokkos_default_default(SERIAL ON) + set_kokkos_default_default(OPENMP OFF) + set_kokkos_default_default(PTHREAD OFF) + set_kokkos_default_default(QTHREAD OFF) + set_kokkos_default_default(CUDA OFF) + set_kokkos_default_default(ROCM OFF) +ENDIF() + +# Set which Kokkos backend to use. +# These are the actual options that define the settings. +set(KOKKOS_ENABLE_SERIAL ${KOKKOS_INTERNAL_ENABLE_SERIAL_DEFAULT} CACHE BOOL "Whether to enable the Kokkos::Serial device. This device executes \"parallel\" kernels sequentially on a single CPU thread. It is enabled by default. If you disable this device, please enable at least one other CPU device, such as Kokkos::OpenMP or Kokkos::Threads.") +set(KOKKOS_ENABLE_OPENMP ${KOKKOS_INTERNAL_ENABLE_OPENMP_DEFAULT} CACHE BOOL "Enable OpenMP support in Kokkos." FORCE) +set(KOKKOS_ENABLE_PTHREAD ${KOKKOS_INTERNAL_ENABLE_PTHREAD_DEFAULT} CACHE BOOL "Enable Pthread support in Kokkos.") +set(KOKKOS_ENABLE_QTHREADS ${KOKKOS_INTERNAL_ENABLE_QTHREADS_DEFAULT} CACHE BOOL "Enable Qthreads support in Kokkos.") +set(KOKKOS_ENABLE_CUDA ${KOKKOS_INTERNAL_ENABLE_CUDA_DEFAULT} CACHE BOOL "Enable CUDA support in Kokkos.") +set(KOKKOS_ENABLE_ROCM ${KOKKOS_INTERNAL_ENABLE_ROCM_DEFAULT} CACHE BOOL "Enable ROCm support in Kokkos.") + + + +#------------------------------------------------------------------------------- +#------------------------------- KOKKOS DEBUG and PROFILING -------------------- +#------------------------------------------------------------------------------- + +# Debug related options enable compiler warnings + +set_kokkos_default_default(DEBUG OFF) +set(KOKKOS_ENABLE_DEBUG ${KOKKOS_INTERNAL_ENABLE_DEBUG_DEFAULT} CACHE BOOL "Enable Kokkos Debug.") + +# From Makefile.kokkos: Advanced Options: +#compiler_warnings, aggressive_vectorization, disable_profiling, disable_dualview_modify_check, enable_profile_load_print +set_kokkos_default_default(COMPILER_WARNINGS OFF) +set(KOKKOS_ENABLE_COMPILER_WARNINGS ${KOKKOS_INTERNAL_ENABLE_COMPILER_WARNINGS_DEFAULT} CACHE BOOL "Enable compiler warnings.") + +set_kokkos_default_default(DEBUG_DUALVIEW_MODIFY_CHECK OFF) +set(KOKKOS_ENABLE_DEBUG_DUALVIEW_MODIFY_CHECK ${KOKKOS_INTERNAL_ENABLE_DEBUG_DUALVIEW_MODIFY_CHECK_DEFAULT} CACHE BOOL "Enable dualview modify check.") + +# Enable aggressive vectorization. +set_kokkos_default_default(AGGRESSIVE_VECTORIZATION OFF) +set(KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION ${KOKKOS_INTERNAL_ENABLE_AGGRESSIVE_VECTORIZATION_DEFAULT} CACHE BOOL "Enable aggressive vectorization.") + +# Enable profiling. +set_kokkos_default_default(PROFILING ON) +set(KOKKOS_ENABLE_PROFILING ${KOKKOS_INTERNAL_ENABLE_PROFILING_DEFAULT} CACHE BOOL "Enable profiling.") + +set_kokkos_default_default(PROFILING_LOAD_PRINT OFF) +set(KOKKOS_ENABLE_PROFILING_LOAD_PRINT ${KOKKOS_INTERNAL_ENABLE_PROFILING_LOAD_PRINT_DEFAULT} CACHE BOOL "Enable profile load print.") + +set_kokkos_default_default(DEPRECATED_CODE ON) +set(KOKKOS_ENABLE_DEPRECATED_CODE ${KOKKOS_INTERNAL_ENABLE_DEPRECATED_CODE_DEFAULT} CACHE BOOL "Enable deprecated code.") + + +#------------------------------------------------------------------------------- +#------------------------------- KOKKOS_USE_TPLS ------------------------------- +#------------------------------------------------------------------------------- +# Enable hwloc library. +# Figure out default: +IF(Trilinos_ENABLE_Kokkos AND TPL_ENABLE_HWLOC) + set_kokkos_default_default(HWLOC ON) +ELSE() + set_kokkos_default_default(HWLOC OFF) +ENDIF() +set(KOKKOS_ENABLE_HWLOC ${KOKKOS_INTERNAL_ENABLE_HWLOC_DEFAULT} CACHE BOOL "Enable hwloc for better process placement.") +set(KOKKOS_HWLOC_DIR "" CACHE PATH "Location of hwloc library. (kokkos tpl)") + +# Enable memkind library. +set_kokkos_default_default(MEMKIND OFF) +set(KOKKOS_ENABLE_MEMKIND ${KOKKOS_INTERNAL_ENABLE_MEMKIND_DEFAULT} CACHE BOOL "Enable memkind. (kokkos tpl)") +set(KOKKOS_MEMKIND_DIR "" CACHE PATH "Location of memkind library. (kokkos tpl)") + +# Enable rt library. +IF(Trilinos_ENABLE_Kokkos) + IF(DEFINED TPL_ENABLE_LIBRT) + set_kokkos_default_default(LIBRT ${TPL_ENABLE_LIBRT}) + ELSE() + set_kokkos_default_default(LIBRT OFF) + ENDIF() +ELSE() + set_kokkos_default_default(LIBRT ON) +ENDIF() +set(KOKKOS_ENABLE_LIBRT ${KOKKOS_INTERNAL_ENABLE_LIBRT_DEFAULT} CACHE BOOL "Enable librt for more precise timer. (kokkos tpl)") + + +#------------------------------------------------------------------------------- +#------------------------------- KOKKOS_CUDA_OPTIONS --------------------------- +#------------------------------------------------------------------------------- + +# CUDA options. +# Set Defaults +set_kokkos_default_default(CUDA_LDG_INTRINSIC_DEFAULT OFF) +set_kokkos_default_default(CUDA_UVM_DEFAULT OFF) +set_kokkos_default_default(CUDA_RELOCATABLE_DEVICE_CODE OFF) +IF(Trilinos_ENABLE_Kokkos) + IF(KOKKOS_ENABLE_CUDA) + find_package(CUDA) + ENDIF() + IF (DEFINED CUDA_VERSION) + IF (CUDA_VERSION VERSION_GREATER "7.0") + set_kokkos_default_default(CUDA_LAMBDA ON) + ELSE() + set_kokkos_default_default(CUDA_LAMBDA OFF) + ENDIF() + ENDIF() +ELSE() + set_kokkos_default_default(CUDA_LAMBDA OFF) +ENDIF() + +# Set actual options +set(KOKKOS_CUDA_DIR "" CACHE PATH "Location of CUDA library. Defaults to where nvcc installed.") +set(KOKKOS_ENABLE_CUDA_LDG_INTRINSIC ${KOKKOS_INTERNAL_ENABLE_CUDA_LDG_INTRINSIC_DEFAULT} CACHE BOOL "Enable CUDA LDG. (cuda option)") +set(KOKKOS_ENABLE_CUDA_UVM ${KOKKOS_INTERNAL_ENABLE_CUDA_UVM_DEFAULT} CACHE BOOL "Enable CUDA unified virtual memory.") +set(KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE ${KOKKOS_INTERNAL_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE_DEFAULT} CACHE BOOL "Enable relocatable device code for CUDA. (cuda option)") +set(KOKKOS_ENABLE_CUDA_LAMBDA ${KOKKOS_INTERNAL_ENABLE_CUDA_LAMBDA_DEFAULT} CACHE BOOL "Enable lambdas for CUDA. (cuda option)") + + +#------------------------------------------------------------------------------- +#----------------------- HOST ARCH AND LEGACY TRIBITS -------------------------- +#------------------------------------------------------------------------------- + +# This defines the previous legacy TriBITS builds. +set(KOKKOS_LEGACY_TRIBITS False) +IF ("${KOKKOS_ARCH}" STREQUAL "NOT_SET") + set(KOKKOS_ARCH "None") + IF(KOKKOS_HAS_TRILINOS) + set(KOKKOS_LEGACY_TRIBITS True) + ENDIF() +ENDIF() +IF (KOKKOS_HAS_TRILINOS) + IF (KOKKOS_LEGACY_TRIBITS) + message(STATUS "Using the legacy tribits build because KOKKOS_ARCH not set") + ELSE() + message(STATUS "NOT using the legacy tribits build because KOKKOS_ARCH *is* set") + ENDIF() +ENDIF() + +#------------------------------------------------------------------------------- +#----------------------- Set CamelCase Options if they are not yet set --------- +#------------------------------------------------------------------------------- + +foreach(opt ${KOKKOS_INTERNAL_ENABLE_OPTIONS_LIST}) + string(TOUPPER ${opt} OPT ) + UNSET(KOKKOS_ENABLE_${OPT}_INTERNAL CACHE) + SET(KOKKOS_ENABLE_${OPT}_INTERNAL ${KOKKOS_ENABLE_${OPT}} CACHE BOOL INTERNAL) + IF(DEFINED KOKKOS_ENABLE_${OPT}) + UNSET(Kokkos_ENABLE_${opt} CACHE) + SET(Kokkos_ENABLE_${opt} ${KOKKOS_ENABLE_${OPT}} CACHE BOOL "CamelCase Compatibility setting for KOKKOS_ENABLE_${OPT}") + ENDIF() +endforeach() + diff --git a/lib/kokkos/cmake/kokkos_settings.cmake b/lib/kokkos/cmake/kokkos_settings.cmake new file mode 100644 index 0000000000..579fab0c95 --- /dev/null +++ b/lib/kokkos/cmake/kokkos_settings.cmake @@ -0,0 +1,236 @@ +########################## NOTES ############################################### +# This files goal is to take CMake options found in kokkos_options.cmake but +# possibly set from elsewhere +# (see: trilinos/cmake/ProjectCOmpilerPostConfig.cmake) +# using CMake idioms and map them onto the KOKKOS_SETTINGS variables that gets +# passed to the kokkos makefile configuration: +# make -f ${CMAKE_SOURCE_DIR}/core/src/Makefile ${KOKKOS_SETTINGS} build-makefile-cmake-kokkos +# that generates KokkosCore_config.h and kokkos_generated_settings.cmake +# To understand how to form KOKKOS_SETTINGS, see +# /Makefile.kokkos + +#------------------------------------------------------------------------------- +#------------------------------- GENERAL OPTIONS ------------------------------- +#------------------------------------------------------------------------------- + +# Ensure that KOKKOS_ARCH is in the ARCH_LIST +if (KOKKOS_ARCH MATCHES ",") + message("-- Detected a comma in: KOKKOS_ARCH=${KOKKOS_ARCH}") + message("-- Although we prefer KOKKOS_ARCH to be semicolon-delimited, we do allow") + message("-- comma-delimited values for compatibility with scripts (see github.com/trilinos/Trilinos/issues/2330)") + string(REPLACE "," ";" KOKKOS_ARCH "${KOKKOS_ARCH}") + message("-- Commas were changed to semicolons, now KOKKOS_ARCH=${KOKKOS_ARCH}") +endif() +foreach(arch ${KOKKOS_ARCH}) + list(FIND KOKKOS_ARCH_LIST ${arch} indx) + if (indx EQUAL -1) + message(FATAL_ERROR "${arch} is not an accepted value for KOKKOS_ARCH." + " Please pick from these choices: ${KOKKOS_INTERNAL_ARCH_DOCSTR}") + endif () +endforeach() + +# KOKKOS_SETTINGS uses KOKKOS_ARCH +string(REPLACE ";" "," KOKKOS_GMAKE_ARCH "${KOKKOS_ARCH}") + +# From Makefile.kokkos: Options: yes,no +if(${KOKKOS_ENABLE_DEBUG}) + set(KOKKOS_GMAKE_DEBUG yes) +else() + set(KOKKOS_GMAKE_DEBUG no) +endif() + +#------------------------------- KOKKOS_DEVICES -------------------------------- +# Can have multiple devices +set(KOKKOS_DEVICESl) +foreach(devopt ${KOKKOS_DEVICES_LIST}) + string(TOUPPER ${devopt} devoptuc) + if (${KOKKOS_ENABLE_${devoptuc}}) + list(APPEND KOKKOS_DEVICESl ${devopt}) + endif () +endforeach() +# List needs to be comma-delmitted +string(REPLACE ";" "," KOKKOS_GMAKE_DEVICES "${KOKKOS_DEVICESl}") + +#------------------------------- KOKKOS_OPTIONS -------------------------------- +# From Makefile.kokkos: Options: aggressive_vectorization,disable_profiling,disable_deprecated_code +#compiler_warnings, aggressive_vectorization, disable_profiling, disable_dualview_modify_check, enable_profile_load_print + +set(KOKKOS_OPTIONSl) +if(${KOKKOS_ENABLE_COMPILER_WARNINGS}) + list(APPEND KOKKOS_OPTIONSl compiler_warnings) +endif() +if(${KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION}) + list(APPEND KOKKOS_OPTIONSl aggressive_vectorization) +endif() +if(NOT ${KOKKOS_ENABLE_PROFILING}) + list(APPEND KOKKOS_OPTIONSl disable_profiling) +endif() +if(NOT ${KOKKOS_ENABLE_DEPRECATED_CODE}) + list(APPEND KOKKOS_OPTIONSl disable_deprecated_code) +endif() +if(NOT ${KOKKOS_ENABLE_DEBUG_DUALVIEW_MODIFY_CHECK}) + list(APPEND KOKKOS_OPTIONSl disable_dualview_modify_check) +endif() +if(${KOKKOS_ENABLE_PROFILING_LOAD_PRINT}) + list(APPEND KOKKOS_OPTIONSl enable_profile_load_print) +endif() +# List needs to be comma-delimitted +string(REPLACE ";" "," KOKKOS_GMAKE_OPTIONS "${KOKKOS_OPTIONSl}") + + +#------------------------------- KOKKOS_USE_TPLS ------------------------------- +# Construct the Makefile options +set(KOKKOS_USE_TPLSl) +foreach(tplopt ${KOKKOS_USE_TPLS_LIST}) + if (${KOKKOS_ENABLE_${tplopt}}) + list(APPEND KOKKOS_USE_TPLSl ${KOKKOS_INTERNAL_${tplopt}}) + endif () +endforeach() +# List needs to be comma-delimitted +string(REPLACE ";" "," KOKKOS_GMAKE_USE_TPLS "${KOKKOS_USE_TPLSl}") + + +#------------------------------- KOKKOS_CUDA_OPTIONS --------------------------- +# Construct the Makefile options +set(KOKKOS_CUDA_OPTIONSl) +foreach(cudaopt ${KOKKOS_CUDA_OPTIONS_LIST}) + if (${KOKKOS_ENABLE_CUDA_${cudaopt}}) + list(APPEND KOKKOS_CUDA_OPTIONSl ${KOKKOS_INTERNAL_${cudaopt}}) + endif () +endforeach() +# List needs to be comma-delmitted +string(REPLACE ";" "," KOKKOS_GMAKE_CUDA_OPTIONS "${KOKKOS_CUDA_OPTIONSl}") + +#------------------------------- PATH VARIABLES -------------------------------- +# Want makefile to use same executables specified which means modifying +# the path so the $(shell ...) commands in the makefile see the right exec +# Also, the Makefile's use FOO_PATH naming scheme for -I/-L construction +#TODO: Makefile.kokkos allows this to be overwritten? ROCM_HCC_PATH + +set(KOKKOS_INTERNAL_PATHS) +set(addpathl) +foreach(kvar IN LISTS KOKKOS_USE_TPLS_LIST ITEMS CUDA QTHREADS) + if(${KOKKOS_ENABLE_${kvar}}) + if(DEFINED KOKKOS_${kvar}_DIR) + set(KOKKOS_INTERNAL_PATHS ${KOKKOS_INTERNAL_PATHS} "${kvar}_PATH=${KOKKOS_${kvar}_DIR}") + if(IS_DIRECTORY ${KOKKOS_${kvar}_DIR}/bin) + list(APPEND addpathl ${KOKKOS_${kvar}_DIR}/bin) + endif() + endif() + endif() +endforeach() +# Path env is : delimitted +string(REPLACE ";" ":" KOKKOS_INTERNAL_ADDTOPATH "${addpathl}") + + +######################### SET KOKKOS_SETTINGS ################################## +# Set the KOKKOS_SETTINGS String -- this is the primary communication with the +# makefile configuration. See Makefile.kokkos + +set(KOKKOS_SETTINGS KOKKOS_SRC_PATH=${KOKKOS_SRC_PATH}) +set(KOKKOS_SETTINGS ${KOKKOS_SETTINGS} KOKKOS_PATH=${KOKKOS_PATH}) +set(KOKKOS_SETTINGS ${KOKKOS_SETTINGS} KOKKOS_INSTALL_PATH=${CMAKE_INSTALL_PREFIX}) + +# Form of KOKKOS_foo=$KOKKOS_foo +foreach(kvar ARCH;DEVICES;DEBUG;OPTIONS;CUDA_OPTIONS;USE_TPLS) + if(DEFINED KOKKOS_GMAKE_${kvar}) + if (NOT "${KOKKOS_GMAKE_${kvar}}" STREQUAL "") + set(KOKKOS_SETTINGS ${KOKKOS_SETTINGS} KOKKOS_${kvar}=${KOKKOS_GMAKE_${kvar}}) + endif() + endif() +endforeach() + +# Form of VAR=VAL +#TODO: Makefile supports MPICH_CXX, OMPI_CXX as well +foreach(ovar CXX;CXXFLAGS;LDFLAGS) + if(DEFINED ${ovar}) + if (NOT "${${ovar}}" STREQUAL "") + set(KOKKOS_SETTINGS ${KOKKOS_SETTINGS} ${ovar}=${${ovar}}) + endif() + endif() +endforeach() + +# Finally, do the paths +if (NOT "${KOKKOS_INTERNAL_PATHS}" STREQUAL "") + set(KOKKOS_SETTINGS ${KOKKOS_SETTINGS} ${KOKKOS_INTERNAL_PATHS}) +endif() +if (NOT "${KOKKOS_INTERNAL_ADDTOPATH}" STREQUAL "") + set(KOKKOS_SETTINGS ${KOKKOS_SETTINGS} "PATH=\"${KOKKOS_INTERNAL_ADDTOPATH}:$ENV{PATH}\"") +endif() + +# Final form that gets passed to make +set(KOKKOS_SETTINGS env ${KOKKOS_SETTINGS}) + + +############################ PRINT CONFIGURE STATUS ############################ + +if(KOKKOS_CMAKE_VERBOSE) + message(STATUS "") + message(STATUS "****************** Kokkos Settings ******************") + message(STATUS "Execution Spaces") + + if(KOKKOS_ENABLE_CUDA) + message(STATUS " Device Parallel: Cuda") + else() + message(STATUS " Device Parallel: None") + endif() + + if(KOKKOS_ENABLE_OPENMP) + message(STATUS " Host Parallel: OpenMP") + elseif(KOKKOS_ENABLE_PTHREAD) + message(STATUS " Host Parallel: Pthread") + elseif(KOKKOS_ENABLE_QTHREADS) + message(STATUS " Host Parallel: Qthreads") + else() + message(STATUS " Host Parallel: None") + endif() + + if(KOKKOS_ENABLE_SERIAL) + message(STATUS " Host Serial: Serial") + else() + message(STATUS " Host Serial: None") + endif() + + message(STATUS "") + message(STATUS "Architectures:") + message(STATUS " ${KOKKOS_GMAKE_ARCH}") + + message(STATUS "") + message(STATUS "Enabled options") + + if(KOKKOS_SEPARATE_LIBS) + message(STATUS " KOKKOS_SEPARATE_LIBS") + endif() + + foreach(opt IN LISTS KOKKOS_INTERNAL_ENABLE_OPTIONS_LIST) + string(TOUPPER ${opt} OPT) + if (KOKKOS_ENABLE_${OPT}) + message(STATUS " KOKKOS_ENABLE_${OPT}") + endif() + endforeach() + + if(KOKKOS_ENABLE_CUDA) + if(KOKKOS_CUDA_DIR) + message(STATUS " KOKKOS_CUDA_DIR: ${KOKKOS_CUDA_DIR}") + endif() + endif() + + if(KOKKOS_QTHREADS_DIR) + message(STATUS " KOKKOS_QTHREADS_DIR: ${KOKKOS_QTHREADS_DIR}") + endif() + + if(KOKKOS_HWLOC_DIR) + message(STATUS " KOKKOS_HWLOC_DIR: ${KOKKOS_HWLOC_DIR}") + endif() + + if(KOKKOS_MEMKIND_DIR) + message(STATUS " KOKKOS_MEMKIND_DIR: ${KOKKOS_MEMKIND_DIR}") + endif() + + message(STATUS "") + message(STATUS "Final kokkos settings variable:") + message(STATUS " ${KOKKOS_SETTINGS}") + + message(STATUS "*****************************************************") + message(STATUS "") +endif() diff --git a/lib/kokkos/cmake/tribits.cmake b/lib/kokkos/cmake/tribits.cmake index 0f00f1dd2e..1b5a7b2adb 100644 --- a/lib/kokkos/cmake/tribits.cmake +++ b/lib/kokkos/cmake/tribits.cmake @@ -3,11 +3,7 @@ INCLUDE(CTest) cmake_policy(SET CMP0054 NEW) -IF(NOT DEFINED ${PROJECT_NAME}) - project(KokkosCMake) -ENDIF() - -MESSAGE(WARNING "The project name is: ${PROJECT_NAME}") +MESSAGE(STATUS "The project name is: ${PROJECT_NAME}") IF(NOT DEFINED ${PROJECT_NAME}_ENABLE_OpenMP) SET(${PROJECT_NAME}_ENABLE_OpenMP OFF) @@ -46,26 +42,26 @@ MACRO(PREPEND_GLOBAL_SET VARNAME) GLOBAL_SET(${VARNAME} ${ARGN} ${${VARNAME}}) ENDMACRO() -FUNCTION(REMOVE_GLOBAL_DUPLICATES VARNAME) - ASSERT_DEFINED(${VARNAME}) - IF (${VARNAME}) - SET(TMP ${${VARNAME}}) - LIST(REMOVE_DUPLICATES TMP) - GLOBAL_SET(${VARNAME} ${TMP}) - ENDIF() -ENDFUNCTION() +#FUNCTION(REMOVE_GLOBAL_DUPLICATES VARNAME) +# ASSERT_DEFINED(${VARNAME}) +# IF (${VARNAME}) +# SET(TMP ${${VARNAME}}) +# LIST(REMOVE_DUPLICATES TMP) +# GLOBAL_SET(${VARNAME} ${TMP}) +# ENDIF() +#ENDFUNCTION() -MACRO(TRIBITS_ADD_OPTION_AND_DEFINE USER_OPTION_NAME MACRO_DEFINE_NAME DOCSTRING DEFAULT_VALUE) - MESSAGE(STATUS "TRIBITS_ADD_OPTION_AND_DEFINE: '${USER_OPTION_NAME}' '${MACRO_DEFINE_NAME}' '${DEFAULT_VALUE}'") - SET( ${USER_OPTION_NAME} "${DEFAULT_VALUE}" CACHE BOOL "${DOCSTRING}" ) - IF(NOT ${MACRO_DEFINE_NAME} STREQUAL "") - IF(${USER_OPTION_NAME}) - GLOBAL_SET(${MACRO_DEFINE_NAME} ON) - ELSE() - GLOBAL_SET(${MACRO_DEFINE_NAME} OFF) - ENDIF() - ENDIF() -ENDMACRO() +#MACRO(TRIBITS_ADD_OPTION_AND_DEFINE USER_OPTION_NAME MACRO_DEFINE_NAME DOCSTRING DEFAULT_VALUE) +# MESSAGE(STATUS "TRIBITS_ADD_OPTION_AND_DEFINE: '${USER_OPTION_NAME}' '${MACRO_DEFINE_NAME}' '${DEFAULT_VALUE}'") +# SET( ${USER_OPTION_NAME} "${DEFAULT_VALUE}" CACHE BOOL "${DOCSTRING}" ) +# IF(NOT ${MACRO_DEFINE_NAME} STREQUAL "") +# IF(${USER_OPTION_NAME}) +# GLOBAL_SET(${MACRO_DEFINE_NAME} ON) +# ELSE() +# GLOBAL_SET(${MACRO_DEFINE_NAME} OFF) +# ENDIF() +# ENDIF() +#ENDMACRO() FUNCTION(TRIBITS_CONFIGURE_FILE PACKAGE_NAME_CONFIG_FILE) @@ -77,14 +73,14 @@ FUNCTION(TRIBITS_CONFIGURE_FILE PACKAGE_NAME_CONFIG_FILE) ENDFUNCTION() -MACRO(TRIBITS_ADD_DEBUG_OPTION) - TRIBITS_ADD_OPTION_AND_DEFINE( - ${PROJECT_NAME}_ENABLE_DEBUG - HAVE_${PROJECT_NAME_UC}_DEBUG - "Enable a host of runtime debug checking." - OFF - ) -ENDMACRO() +#MACRO(TRIBITS_ADD_DEBUG_OPTION) +# TRIBITS_ADD_OPTION_AND_DEFINE( +# ${PROJECT_NAME}_ENABLE_DEBUG +# HAVE_${PROJECT_NAME_UC}_DEBUG +# "Enable a host of runtime debug checking." +# OFF +# ) +#ENDMACRO() MACRO(TRIBITS_ADD_TEST_DIRECTORIES) @@ -96,13 +92,11 @@ MACRO(TRIBITS_ADD_TEST_DIRECTORIES) ENDMACRO() MACRO(TRIBITS_ADD_EXAMPLE_DIRECTORIES) - IF(${PACKAGE_NAME}_ENABLE_EXAMPLES OR ${PARENT_PACKAGE_NAME}_ENABLE_EXAMPLES) FOREACH(EXAMPLE_DIR ${ARGN}) ADD_SUBDIRECTORY(${EXAMPLE_DIR}) ENDFOREACH() ENDIF() - ENDMACRO() @@ -387,17 +381,17 @@ FUNCTION(TRIBITS_TPL_FIND_INCLUDE_DIRS_AND_LIBRARIES TPL_NAME) ENDFUNCTION() -MACRO(TRIBITS_PROCESS_TPL_DEP_FILE TPL_FILE) - GET_FILENAME_COMPONENT(TPL_NAME ${TPL_FILE} NAME_WE) - INCLUDE("${TPL_FILE}") - IF(TARGET TPL_LIB_${TPL_NAME}) - MESSAGE(STATUS "Found tpl library: ${TPL_NAME}") - SET(TPL_ENABLE_${TPL_NAME} TRUE) - ELSE() - MESSAGE(STATUS "Tpl library not found: ${TPL_NAME}") - SET(TPL_ENABLE_${TPL_NAME} FALSE) - ENDIF() -ENDMACRO() +#MACRO(TRIBITS_PROCESS_TPL_DEP_FILE TPL_FILE) +# GET_FILENAME_COMPONENT(TPL_NAME ${TPL_FILE} NAME_WE) +# INCLUDE("${TPL_FILE}") +# IF(TARGET TPL_LIB_${TPL_NAME}) +# MESSAGE(STATUS "Found tpl library: ${TPL_NAME}") +# SET(TPL_ENABLE_${TPL_NAME} TRUE) +# ELSE() +# MESSAGE(STATUS "Tpl library not found: ${TPL_NAME}") +# SET(TPL_ENABLE_${TPL_NAME} FALSE) +# ENDIF() +#ENDMACRO() MACRO(PREPEND_TARGET_SET VARNAME TARGET_NAME TYPE) IF(TYPE STREQUAL "REQUIRED") @@ -475,6 +469,7 @@ MACRO(TRIBITS_SUBPACKAGE NAME) SET(PARENT_PACKAGE_NAME ${PACKAGE_NAME}) SET(PACKAGE_NAME ${PACKAGE_NAME}${NAME}) STRING(TOUPPER ${PACKAGE_NAME} PACKAGE_NAME_UC) + SET(${PACKAGE_NAME}_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}) ADD_INTERFACE_LIBRARY(PACKAGE_${PACKAGE_NAME}) @@ -494,11 +489,11 @@ MACRO(TRIBITS_PACKAGE_DECL NAME) SET(${PACKAGE_NAME}_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}) STRING(TOUPPER ${PACKAGE_NAME} PACKAGE_NAME_UC) - SET(TRIBITS_DEPS_DIR "${CMAKE_SOURCE_DIR}/cmake/deps") - FILE(GLOB TPLS_FILES "${TRIBITS_DEPS_DIR}/*.cmake") - FOREACH(TPL_FILE ${TPLS_FILES}) - TRIBITS_PROCESS_TPL_DEP_FILE(${TPL_FILE}) - ENDFOREACH() + #SET(TRIBITS_DEPS_DIR "${CMAKE_SOURCE_DIR}/cmake/deps") + #FILE(GLOB TPLS_FILES "${TRIBITS_DEPS_DIR}/*.cmake") + #FOREACH(TPL_FILE ${TPLS_FILES}) + # TRIBITS_PROCESS_TPL_DEP_FILE(${TPL_FILE}) + #ENDFOREACH() ENDMACRO() diff --git a/lib/kokkos/config/configure_compton_cpu.sh b/lib/kokkos/config/configure_compton_cpu.sh deleted file mode 100644 index 17287fb848..0000000000 --- a/lib/kokkos/config/configure_compton_cpu.sh +++ /dev/null @@ -1,190 +0,0 @@ -#!/bin/sh -# -# Copy this script, put it outside the Trilinos source directory, and -# build there. -# -# Additional command-line arguments given to this script will be -# passed directly to CMake. -# - -# -# Force CMake to re-evaluate build options. -# -rm -rf CMake* Trilinos* packages Dart* Testing cmake_install.cmake MakeFile* - -#----------------------------------------------------------------------------- -# Incrementally construct cmake configure options: - -CMAKE_CONFIGURE="" - -#----------------------------------------------------------------------------- -# Location of Trilinos source tree: - -CMAKE_PROJECT_DIR="${HOME}/Trilinos" - -# Location for installation: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_INSTALL_PREFIX=/home/projects/kokkos/host/`date +%F`" - -#----------------------------------------------------------------------------- -# General build options. -# Use a variable so options can be propagated to CUDA compiler. - -CMAKE_VERBOSE_MAKEFILE=OFF -CMAKE_BUILD_TYPE=RELEASE -# CMAKE_BUILD_TYPE=DEBUG - -#----------------------------------------------------------------------------- -# Build for CUDA architecture: - -CUDA_ARCH="" -# CUDA_ARCH="20" -# CUDA_ARCH="30" -# CUDA_ARCH="35" - -# Build with Intel compiler - -INTEL=ON - -# Build for MIC architecture: - -# INTEL_XEON_PHI=ON - -# Build with HWLOC at location: - -HWLOC_BASE_DIR="/home/projects/libraries/host/hwloc/1.6.2" - -# Location for MPI to use in examples: - -MPI_BASE_DIR="" - -#----------------------------------------------------------------------------- -# MPI configuation only used for examples: -# -# Must have the MPI_BASE_DIR so that the -# include path can be passed to the Cuda compiler - -if [ -n "${MPI_BASE_DIR}" ] ; -then - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_MPI:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D MPI_BASE_DIR:PATH=${MPI_BASE_DIR}" -else - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_MPI:BOOL=OFF" -fi - -#----------------------------------------------------------------------------- -# Pthread configuation: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_Pthread:BOOL=ON" -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_Pthread:BOOL=OFF" - -#----------------------------------------------------------------------------- -# OpenMP configuation: - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_OpenMP:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_OpenMP:BOOL=OFF" - -#----------------------------------------------------------------------------- -#----------------------------------------------------------------------------- -# Configure packages for kokkos-only: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_ALL_PACKAGES:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_EXAMPLES:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TESTS:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosCore:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosContainers:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosExample:BOOL=ON" - -#----------------------------------------------------------------------------- -#----------------------------------------------------------------------------- -# Hardware locality cmake configuration: - -if [ -n "${HWLOC_BASE_DIR}" ] ; -then - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_HWLOC:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HWLOC_INCLUDE_DIRS:FILEPATH=${HWLOC_BASE_DIR}/include" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HWLOC_LIBRARY_DIRS:FILEPATH=${HWLOC_BASE_DIR}/lib" -fi - -#----------------------------------------------------------------------------- -# Cuda cmake configuration: - -if [ -n "${CUDA_ARCH}" ] ; -then - - # Options to CUDA_NVCC_FLAGS must be semi-colon delimited, - # this is different than the standard CMAKE_CXX_FLAGS syntax. - - CUDA_NVCC_FLAGS="-gencode;arch=compute_${CUDA_ARCH},code=sm_${CUDA_ARCH}" - CUDA_NVCC_FLAGS="${CUDA_NVCC_FLAGS};-Xcompiler;-Wall,-ansi" - - if [ "${CMAKE_BUILD_TYPE}" = "DEBUG" ] ; - then - CUDA_NVCC_FLAGS="${CUDA_NVCC_FLAGS};-g" - else - CUDA_NVCC_FLAGS="${CUDA_NVCC_FLAGS};-O3" - fi - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_CUDA:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_CUSPARSE:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CUDA_VERBOSE_BUILD:BOOL=OFF" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CUDA_NVCC_FLAGS:STRING=${CUDA_NVCC_FLAGS}" - -fi - -#----------------------------------------------------------------------------- - -if [ "${INTEL}" = "ON" -o "${INTEL_XEON_PHI}" = "ON" ] ; -then - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_C_COMPILER=icc" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_COMPILER=icpc" -fi - -#----------------------------------------------------------------------------- - -# Cross-compile for Intel Xeon Phi: - -if [ "${INTEL_XEON_PHI}" = "ON" ] ; -then - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_SYSTEM_NAME=Linux" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_FLAGS:STRING=-mmic" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_C_FLAGS:STRING=-mmic" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_Fortran_COMPILER:FILEPATH=ifort" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D BLAS_LIBRARY_DIRS:FILEPATH=${MKLROOT}/lib/mic" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D BLAS_LIBRARY_NAMES='mkl_intel_lp64;mkl_sequential;mkl_core;pthread;m'" - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_CHECKED_STL:BOOL=OFF" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_WARNINGS_AS_ERRORS_FLAGS:STRING=''" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D BUILD_SHARED_LIBS:BOOL=OFF" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D DART_TESTING_TIMEOUT:STRING=600" - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D LAPACK_LIBRARY_NAMES=''" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_LAPACK_LIBRARIES=''" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_BinUtils=OFF" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_Pthread_LIBRARIES=pthread" - - # Cannot cross-compile fortran compatibility checks on the MIC: - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_Fortran:BOOL=OFF" - - # Tell cmake the answers to compile-and-execute tests - # to prevent cmake from executing a cross-compiled program. - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HAVE_GCC_ABI_DEMANGLE_EXITCODE=0" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HAVE_TEUCHOS_BLASFLOAT_EXITCODE=0" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D LAPACK_SLAPY2_WORKS_EXITCODE=0" - -fi - -#----------------------------------------------------------------------------- - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=${CMAKE_BUILD_TYPE}" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_VERBOSE_MAKEFILE:BOOL=${CMAKE_VERBOSE_MAKEFILE}" - -#----------------------------------------------------------------------------- - -echo "cmake ${CMAKE_CONFIGURE} ${CMAKE_PROJECT_DIR}" - -cmake ${CMAKE_CONFIGURE} ${CMAKE_PROJECT_DIR} - -#----------------------------------------------------------------------------- - diff --git a/lib/kokkos/config/configure_compton_mic.sh b/lib/kokkos/config/configure_compton_mic.sh deleted file mode 100644 index 7f9aee13f9..0000000000 --- a/lib/kokkos/config/configure_compton_mic.sh +++ /dev/null @@ -1,186 +0,0 @@ -#!/bin/sh -# -# Copy this script, put it outside the Trilinos source directory, and -# build there. -# -# Additional command-line arguments given to this script will be -# passed directly to CMake. -# - -# -# Force CMake to re-evaluate build options. -# -rm -rf CMake* Trilinos* packages Dart* Testing cmake_install.cmake MakeFile* - -#----------------------------------------------------------------------------- -# Incrementally construct cmake configure options: - -CMAKE_CONFIGURE="" - -#----------------------------------------------------------------------------- -# Location of Trilinos source tree: - -CMAKE_PROJECT_DIR="${HOME}/Trilinos" - -# Location for installation: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_INSTALL_PREFIX=/home/projects/kokkos/mic/`date +%F`" - -#----------------------------------------------------------------------------- -# General build options. -# Use a variable so options can be propagated to CUDA compiler. - -CMAKE_VERBOSE_MAKEFILE=OFF -CMAKE_BUILD_TYPE=RELEASE -# CMAKE_BUILD_TYPE=DEBUG - -#----------------------------------------------------------------------------- -# Build for CUDA architecture: - -CUDA_ARCH="" -# CUDA_ARCH="20" -# CUDA_ARCH="30" -# CUDA_ARCH="35" - -# Build for MIC architecture: - -INTEL_XEON_PHI=ON - -# Build with HWLOC at location: - -HWLOC_BASE_DIR="/home/projects/libraries/mic/hwloc/1.6.2" - -# Location for MPI to use in examples: - -MPI_BASE_DIR="" - -#----------------------------------------------------------------------------- -# MPI configuation only used for examples: -# -# Must have the MPI_BASE_DIR so that the -# include path can be passed to the Cuda compiler - -if [ -n "${MPI_BASE_DIR}" ] ; -then - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_MPI:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D MPI_BASE_DIR:PATH=${MPI_BASE_DIR}" -else - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_MPI:BOOL=OFF" -fi - -#----------------------------------------------------------------------------- -# Pthread configuation: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_Pthread:BOOL=ON" -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_Pthread:BOOL=OFF" - -#----------------------------------------------------------------------------- -# OpenMP configuation: - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_OpenMP:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_OpenMP:BOOL=OFF" - -#----------------------------------------------------------------------------- -#----------------------------------------------------------------------------- -# Configure packages for kokkos-only: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_ALL_PACKAGES:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_EXAMPLES:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TESTS:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosCore:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosContainers:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosExample:BOOL=ON" - -#----------------------------------------------------------------------------- -#----------------------------------------------------------------------------- -# Hardware locality cmake configuration: - -if [ -n "${HWLOC_BASE_DIR}" ] ; -then - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_HWLOC:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HWLOC_INCLUDE_DIRS:FILEPATH=${HWLOC_BASE_DIR}/include" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HWLOC_LIBRARY_DIRS:FILEPATH=${HWLOC_BASE_DIR}/lib" -fi - -#----------------------------------------------------------------------------- -# Cuda cmake configuration: - -if [ -n "${CUDA_ARCH}" ] ; -then - - # Options to CUDA_NVCC_FLAGS must be semi-colon delimited, - # this is different than the standard CMAKE_CXX_FLAGS syntax. - - CUDA_NVCC_FLAGS="-gencode;arch=compute_${CUDA_ARCH},code=sm_${CUDA_ARCH}" - CUDA_NVCC_FLAGS="${CUDA_NVCC_FLAGS};-Xcompiler;-Wall,-ansi" - - if [ "${CMAKE_BUILD_TYPE}" = "DEBUG" ] ; - then - CUDA_NVCC_FLAGS="${CUDA_NVCC_FLAGS};-g" - else - CUDA_NVCC_FLAGS="${CUDA_NVCC_FLAGS};-O3" - fi - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_CUDA:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_CUSPARSE:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CUDA_VERBOSE_BUILD:BOOL=OFF" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CUDA_NVCC_FLAGS:STRING=${CUDA_NVCC_FLAGS}" - -fi - -#----------------------------------------------------------------------------- - -if [ "${INTEL}" = "ON" -o "${INTEL_XEON_PHI}" = "ON" ] ; -then - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_C_COMPILER=icc" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_COMPILER=icpc" -fi - -#----------------------------------------------------------------------------- - -# Cross-compile for Intel Xeon Phi: - -if [ "${INTEL_XEON_PHI}" = "ON" ] ; -then - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_SYSTEM_NAME=Linux" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_FLAGS:STRING=-mmic" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_C_FLAGS:STRING=-mmic" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_Fortran_COMPILER:FILEPATH=ifort" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D BLAS_LIBRARY_DIRS:FILEPATH=${MKLROOT}/lib/mic" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D BLAS_LIBRARY_NAMES='mkl_intel_lp64;mkl_sequential;mkl_core;pthread;m'" - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_CHECKED_STL:BOOL=OFF" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_WARNINGS_AS_ERRORS_FLAGS:STRING=''" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D BUILD_SHARED_LIBS:BOOL=OFF" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D DART_TESTING_TIMEOUT:STRING=600" - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D LAPACK_LIBRARY_NAMES=''" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_LAPACK_LIBRARIES=''" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_BinUtils=OFF" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_Pthread_LIBRARIES=pthread" - - # Cannot cross-compile fortran compatibility checks on the MIC: - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_Fortran:BOOL=OFF" - - # Tell cmake the answers to compile-and-execute tests - # to prevent cmake from executing a cross-compiled program. - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HAVE_GCC_ABI_DEMANGLE_EXITCODE=0" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HAVE_TEUCHOS_BLASFLOAT_EXITCODE=0" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D LAPACK_SLAPY2_WORKS_EXITCODE=0" - -fi - -#----------------------------------------------------------------------------- - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=${CMAKE_BUILD_TYPE}" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_VERBOSE_MAKEFILE:BOOL=${CMAKE_VERBOSE_MAKEFILE}" - -#----------------------------------------------------------------------------- - -echo "cmake ${CMAKE_CONFIGURE} ${CMAKE_PROJECT_DIR}" - -cmake ${CMAKE_CONFIGURE} ${CMAKE_PROJECT_DIR} - -#----------------------------------------------------------------------------- - diff --git a/lib/kokkos/config/configure_kokkos.sh b/lib/kokkos/config/configure_kokkos.sh deleted file mode 100644 index 592e7f5936..0000000000 --- a/lib/kokkos/config/configure_kokkos.sh +++ /dev/null @@ -1,293 +0,0 @@ -#!/bin/sh -# -# Copy this script, put it outside the Trilinos source directory, and -# build there. -# -#----------------------------------------------------------------------------- -# General build options. -# Use a variable so options can be propagated to CUDA compiler. - -CMAKE_BUILD_TYPE=RELEASE -# CMAKE_BUILD_TYPE=DEBUG - -# Source and installation directories: - -TRILINOS_SOURCE_DIR=${HOME}/Trilinos -TRILINOS_INSTALL_DIR=${HOME}/TrilinosInstall/`date +%F` - -#----------------------------------------------------------------------------- - -USE_CUDA_ARCH= -USE_THREAD= -USE_OPENMP= -USE_INTEL= -USE_XEON_PHI= -HWLOC_BASE_DIR= -MPI_BASE_DIR= -BLAS_LIB_DIR= -LAPACK_LIB_DIR= - -if [ 1 ] ; then - # Platform 'kokkos-dev' with Cuda, OpenMP, hwloc, mpi, gnu - USE_CUDA_ARCH="35" - USE_OPENMP=ON - HWLOC_BASE_DIR="/home/projects/hwloc/1.7.1/host/gnu/4.4.7" - MPI_BASE_DIR="/home/projects/mvapich/2.0.0b/gnu/4.4.7" - BLAS_LIB_DIR="/home/projects/blas/host/gnu/lib" - LAPACK_LIB_DIR="/home/projects/lapack/host/gnu/lib" - -elif [ ] ; then - # Platform 'kokkos-dev' with Cuda, Threads, hwloc, mpi, gnu - USE_CUDA_ARCH="35" - USE_THREAD=ON - HWLOC_BASE_DIR="/home/projects/hwloc/1.7.1/host/gnu/4.4.7" - MPI_BASE_DIR="/home/projects/mvapich/2.0.0b/gnu/4.4.7" - BLAS_LIB_DIR="/home/projects/blas/host/gnu/lib" - LAPACK_LIB_DIR="/home/projects/lapack/host/gnu/lib" - -elif [ ] ; then - # Platform 'kokkos-dev' with Xeon Phi and hwloc - USE_OPENMP=ON - USE_INTEL=ON - USE_XEON_PHI=ON - HWLOC_BASE_DIR="/home/projects/hwloc/1.7.1/mic/intel/13.SP1.1.106" - -elif [ ] ; then - # Platform 'kokkos-nvidia' with Cuda, OpenMP, hwloc, mpi, gnu - USE_CUDA_ARCH="20" - USE_OPENMP=ON - HWLOC_BASE_DIR="/home/sems/common/hwloc/current" - MPI_BASE_DIR="/home/sems/common/openmpi/current" - -elif [ ] ; then - # Platform 'kokkos-nvidia' with Cuda, Threads, hwloc, mpi, gnu - USE_CUDA_ARCH="20" - USE_THREAD=ON - HWLOC_BASE_DIR="/home/sems/common/hwloc/current" - MPI_BASE_DIR="/home/sems/common/openmpi/current" - -fi - -#----------------------------------------------------------------------------- -# Incrementally construct cmake configure command line options: - -CMAKE_CONFIGURE="" -CMAKE_CXX_FLAGS="" - -#----------------------------------------------------------------------------- -# Configure for Kokkos subpackages and tests: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_ALL_PACKAGES:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_EXAMPLES:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TESTS:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosCore:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosContainers:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TpetraKernels:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosExample:BOOL=ON" - -#----------------------------------------------------------------------------- - -if [ 1 ] ; then - - # Configure for Tpetra/Kokkos: - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D BLAS_LIBRARY_DIRS:FILEPATH=${BLAS_LIB_DIR}" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D LAPACK_LIBRARY_DIRS:FILEPATH=${LAPACK_LIB_DIR}" - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_Tpetra:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_Kokkos:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TpetraClassic:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TeuchosKokkosCompat:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TeuchosKokkosComm:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Tpetra_ENABLE_Kokkos_Refactor:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D KokkosClassic_DefaultNode:STRING=Kokkos::Compat::KokkosOpenMPWrapperNode" - - CMAKE_CXX_FLAGS="${CMAKE_CXX_FLAGS}-DKOKKOS_FAST_COMPILE" - - if [ -n "${USE_CUDA_ARCH}" ] ; then - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_Cuda:BOOL=ON" - - fi - -fi - -if [ 1 ] ; then - - # Configure for Stokhos: - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_Sacado:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_Stokhos:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Stokhos_ENABLE_Belos:BOOL=ON" - -fi - -if [ 1 ] ; then - - # Configure for TrilinosCouplings: - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TrilinosCouplings:BOOL=ON" - -fi - -#----------------------------------------------------------------------------- -#----------------------------------------------------------------------------- - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=${CMAKE_BUILD_TYPE}" - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_VERBOSE_MAKEFILE:BOOL=ON" - -if [ "${CMAKE_BUILD_TYPE}" == "DEBUG" ] ; -then - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_BOUNDS_CHECK:BOOL=ON" -fi - -#----------------------------------------------------------------------------- -# Location for installation: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_INSTALL_PREFIX=${TRILINOS_INSTALL_DIR}" - -#----------------------------------------------------------------------------- -# MPI configuation only used for examples: -# -# Must have the MPI_BASE_DIR so that the -# include path can be passed to the Cuda compiler - -if [ -n "${MPI_BASE_DIR}" ] ; -then - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_MPI:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D MPI_BASE_DIR:PATH=${MPI_BASE_DIR}" -else - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_MPI:BOOL=OFF" -fi - -#----------------------------------------------------------------------------- -# Kokkos use pthread configuation: - -if [ "${USE_THREAD}" = "ON" ] ; -then - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_Pthread:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_Pthread:BOOL=ON" -else - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_Pthread:BOOL=OFF" -fi - -#----------------------------------------------------------------------------- -# Kokkos use OpenMP configuation: - -if [ "${USE_OPENMP}" = "ON" ] ; -then - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_OpenMP:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_OpenMP:BOOL=ON" -else - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_OpenMP:BOOL=OFF" -fi - -#----------------------------------------------------------------------------- -# Hardware locality configuration: - -if [ -n "${HWLOC_BASE_DIR}" ] ; -then - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_HWLOC:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HWLOC_INCLUDE_DIRS:FILEPATH=${HWLOC_BASE_DIR}/include" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HWLOC_LIBRARY_DIRS:FILEPATH=${HWLOC_BASE_DIR}/lib" -fi - -#----------------------------------------------------------------------------- -# Cuda cmake configuration: - -if [ -n "${USE_CUDA_ARCH}" ] ; -then - - # Options to CUDA_NVCC_FLAGS must be semi-colon delimited, - # this is different than the standard CMAKE_CXX_FLAGS syntax. - - CUDA_NVCC_FLAGS="-DKOKKOS_HAVE_CUDA_ARCH=${USE_CUDA_ARCH}0;-gencode;arch=compute_${USE_CUDA_ARCH},code=sm_${USE_CUDA_ARCH}" - - if [ "${USE_OPENMP}" = "ON" ] ; - then - CUDA_NVCC_FLAGS="${CUDA_NVCC_FLAGS};-Xcompiler;-Wall,-ansi,-fopenmp" - else - CUDA_NVCC_FLAGS="${CUDA_NVCC_FLAGS};-Xcompiler;-Wall,-ansi" - fi - - if [ "${CMAKE_BUILD_TYPE}" = "DEBUG" ] ; - then - CUDA_NVCC_FLAGS="${CUDA_NVCC_FLAGS};-g" - else - CUDA_NVCC_FLAGS="${CUDA_NVCC_FLAGS};-O3" - fi - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_CUDA:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_CUSPARSE:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CUDA_VERBOSE_BUILD:BOOL=OFF" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CUDA_NVCC_FLAGS:STRING=${CUDA_NVCC_FLAGS}" - -fi - -#----------------------------------------------------------------------------- - -if [ "${USE_INTEL}" = "ON" -o "${USE_XEON_PHI}" = "ON" ] ; -then - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_C_COMPILER=icc" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_COMPILER=icpc" -fi - -# Cross-compile for Intel Xeon Phi: - -if [ "${USE_XEON_PHI}" = "ON" ] ; -then - - CMAKE_CXX_FLAGS="${CMAKE_CXX_FLAGS} -mmic" - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_SYSTEM_NAME=Linux" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_C_FLAGS:STRING=-mmic" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_Fortran_COMPILER:FILEPATH=ifort" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D BLAS_LIBRARY_DIRS:FILEPATH=${MKLROOT}/lib/mic" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D BLAS_LIBRARY_NAMES='mkl_intel_lp64;mkl_sequential;mkl_core;pthread;m'" - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_CHECKED_STL:BOOL=OFF" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_WARNINGS_AS_ERRORS_FLAGS:STRING=''" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D BUILD_SHARED_LIBS:BOOL=OFF" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D DART_TESTING_TIMEOUT:STRING=600" - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D LAPACK_LIBRARY_NAMES=''" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_LAPACK_LIBRARIES=''" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_BinUtils=OFF" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_Pthread_LIBRARIES=pthread" - - # Cannot cross-compile fortran compatibility checks on the MIC: - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_Fortran:BOOL=OFF" - - # Tell cmake the answers to compile-and-execute tests - # to prevent cmake from executing a cross-compiled program. - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HAVE_GCC_ABI_DEMANGLE_EXITCODE=0" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HAVE_TEUCHOS_BLASFLOAT_EXITCODE=0" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D LAPACK_SLAPY2_WORKS_EXITCODE=0" - -fi - -#----------------------------------------------------------------------------- -#----------------------------------------------------------------------------- - -if [ -n "${CMAKE_CXX_FLAGS}" ] ; then - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_FLAGS:STRING='${CMAKE_CXX_FLAGS}'" - -fi - -#----------------------------------------------------------------------------- -# -# Remove CMake output files to force reconfigure from scratch. -# - -rm -rf CMake* Trilinos* packages Dart* Testing cmake_install.cmake MakeFile* - -# - -echo "cmake ${CMAKE_CONFIGURE} ${TRILINOS_SOURCE_DIR}" - -cmake ${CMAKE_CONFIGURE} ${TRILINOS_SOURCE_DIR} - -#----------------------------------------------------------------------------- - diff --git a/lib/kokkos/config/configure_kokkos_bgq.sh b/lib/kokkos/config/configure_kokkos_bgq.sh deleted file mode 100755 index 73236937ea..0000000000 --- a/lib/kokkos/config/configure_kokkos_bgq.sh +++ /dev/null @@ -1,88 +0,0 @@ -#!/bin/sh -# -# Copy this script, put it outside the Trilinos source directory, and -# build there. -# -# Additional command-line arguments given to this script will be -# passed directly to CMake. -# - -# to build: -# build on bgq-b[1-12] -# module load sierra-devel -# run this configure file -# make - -# to run: -# ssh bgq-login -# cd /scratch/username/... -# export OMP_PROC_BIND and XLSMPOPTS environment variables -# run with srun - -# Note: hwloc does not work to get or set cpubindings on bgq. -# Use the openmp backend and the openmp environment variables. -# -# Only the mpi wrappers seem to be setup for cross-compile, -# so it is important that this configure enables MPI and uses mpigcc wrappers. - - - -# -# Force CMake to re-evaluate build options. -# -rm -rf CMake* Trilinos* packages Dart* Testing cmake_install.cmake MakeFile* - -#----------------------------------------------------------------------------- -# Incrementally construct cmake configure options: - -CMAKE_CONFIGURE="" - -#----------------------------------------------------------------------------- -# Location of Trilinos source tree: - -CMAKE_PROJECT_DIR="../Trilinos" - -# Location for installation: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_INSTALL_PREFIX=../TrilinosInstall/`date +%F`" - -#----------------------------------------------------------------------------- -# General build options. -# Use a variable so options can be propagated to CUDA compiler. - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_C_COMPILER=mpigcc-4.7.2" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_COMPILER=mpig++-4.7.2" - -CMAKE_VERBOSE_MAKEFILE=OFF -CMAKE_BUILD_TYPE=RELEASE -# CMAKE_BUILD_TYPE=DEBUG - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_MPI:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_OpenMP:BOOL=ON" - -#----------------------------------------------------------------------------- -#----------------------------------------------------------------------------- -# Configure packages for kokkos-only: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_ALL_PACKAGES:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_EXAMPLES:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TESTS:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosCore:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosContainers:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TpetraKernels:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosExample:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_Pthread:BOOL=OFF" - -#----------------------------------------------------------------------------- - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=${CMAKE_BUILD_TYPE}" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_VERBOSE_MAKEFILE:BOOL=${CMAKE_VERBOSE_MAKEFILE}" - -#----------------------------------------------------------------------------- - -echo "cmake ${CMAKE_CONFIGURE} ${CMAKE_PROJECT_DIR}" - -cmake ${CMAKE_CONFIGURE} ${CMAKE_PROJECT_DIR} - -#----------------------------------------------------------------------------- - diff --git a/lib/kokkos/config/configure_kokkos_dev.sh b/lib/kokkos/config/configure_kokkos_dev.sh deleted file mode 100755 index ac61dec602..0000000000 --- a/lib/kokkos/config/configure_kokkos_dev.sh +++ /dev/null @@ -1,216 +0,0 @@ -#!/bin/sh -# -# Copy this script, put it outside the Trilinos source directory, and -# build there. -# -# Additional command-line arguments given to this script will be -# passed directly to CMake. -# - -# -# Force CMake to re-evaluate build options. -# -rm -rf CMake* Trilinos* packages Dart* Testing cmake_install.cmake MakeFile* - -#----------------------------------------------------------------------------- -# Incrementally construct cmake configure options: - -CMAKE_CONFIGURE="" - -#----------------------------------------------------------------------------- -# Location of Trilinos source tree: - -CMAKE_PROJECT_DIR="${HOME}/Trilinos" - -# Location for installation: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_INSTALL_PREFIX=${HOME}/TrilinosInstall/`date +%F`" - -#----------------------------------------------------------------------------- -# General build options. -# Use a variable so options can be propagated to CUDA compiler. - -CMAKE_VERBOSE_MAKEFILE=OFF -CMAKE_BUILD_TYPE=RELEASE -#CMAKE_BUILD_TYPE=DEBUG -#CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_BOUNDS_CHECK:BOOL=ON" - -#----------------------------------------------------------------------------- -# Build for CUDA architecture: - -#CUDA_ARCH="" -#CUDA_ARCH="20" -#CUDA_ARCH="30" -CUDA_ARCH="35" - -# Build with OpenMP - -OPENMP=ON -PTHREADS=ON - -# Build host code with Intel compiler: - -INTEL=OFF - -# Build for MIC architecture: - -INTEL_XEON_PHI=OFF - -# Build with HWLOC at location: - -#HWLOC_BASE_DIR="" -#HWLOC_BASE_DIR="/home/projects/hwloc/1.7.1/host/gnu/4.4.7" -HWLOC_BASE_DIR="/home/projects/hwloc/1.7.1/host/gnu/4.7.3" - -# Location for MPI to use in examples: - -#MPI_BASE_DIR="" -#MPI_BASE_DIR="/home/projects/mvapich/2.0.0b/gnu/4.4.7" -MPI_BASE_DIR="/home/projects/mvapich/2.0.0b/gnu/4.7.3" -#MPI_BASE_DIR="/home/projects/openmpi/1.7.3/llvm/2013-12-02/" - -#----------------------------------------------------------------------------- -# MPI configuation only used for examples: -# -# Must have the MPI_BASE_DIR so that the -# include path can be passed to the Cuda compiler - -if [ -n "${MPI_BASE_DIR}" ] ; -then - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_MPI:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D MPI_BASE_DIR:PATH=${MPI_BASE_DIR}" -else - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_MPI:BOOL=OFF" -fi - -#----------------------------------------------------------------------------- -# Pthread configuation: - -if [ "${PTHREADS}" = "ON" ] ; -then - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_Pthread:BOOL=ON" -else - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_Pthread:BOOL=OFF" -fi - -#----------------------------------------------------------------------------- -# OpenMP configuation: - -if [ "${OPENMP}" = "ON" ] ; -then - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_OpenMP:BOOL=ON" -else - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_OpenMP:BOOL=OFF" -fi - -#----------------------------------------------------------------------------- -#----------------------------------------------------------------------------- -# Configure packages for kokkos-only: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_ALL_PACKAGES:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_EXAMPLES:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TESTS:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosCore:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosContainers:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TpetraKernels:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosExample:BOOL=ON" - -#----------------------------------------------------------------------------- -#----------------------------------------------------------------------------- -# Hardware locality cmake configuration: - -if [ -n "${HWLOC_BASE_DIR}" ] ; -then - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_HWLOC:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HWLOC_INCLUDE_DIRS:FILEPATH=${HWLOC_BASE_DIR}/include" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HWLOC_LIBRARY_DIRS:FILEPATH=${HWLOC_BASE_DIR}/lib" -fi - -#----------------------------------------------------------------------------- -# Cuda cmake configuration: - -if [ -n "${CUDA_ARCH}" ] ; -then - - # Options to CUDA_NVCC_FLAGS must be semi-colon delimited, - # this is different than the standard CMAKE_CXX_FLAGS syntax. - - CUDA_NVCC_FLAGS="-gencode;arch=compute_${CUDA_ARCH},code=sm_${CUDA_ARCH}" - - if [ "${OPENMP}" = "ON" ] ; - then - CUDA_NVCC_FLAGS="${CUDA_NVCC_FLAGS};-Xcompiler;-Wall,-ansi,-fopenmp" - else - CUDA_NVCC_FLAGS="${CUDA_NVCC_FLAGS};-Xcompiler;-Wall,-ansi" - fi - - if [ "${CMAKE_BUILD_TYPE}" = "DEBUG" ] ; - then - CUDA_NVCC_FLAGS="${CUDA_NVCC_FLAGS};-g" - else - CUDA_NVCC_FLAGS="${CUDA_NVCC_FLAGS};-O3" - fi - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_CUDA:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_CUSPARSE:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CUDA_VERBOSE_BUILD:BOOL=OFF" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CUDA_NVCC_FLAGS:STRING=${CUDA_NVCC_FLAGS}" - -fi - -#----------------------------------------------------------------------------- - -if [ "${INTEL}" = "ON" -o "${INTEL_XEON_PHI}" = "ON" ] ; -then - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_C_COMPILER=icc" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_COMPILER=icpc" -fi - -#----------------------------------------------------------------------------- - -# Cross-compile for Intel Xeon Phi: - -if [ "${INTEL_XEON_PHI}" = "ON" ] ; -then - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_SYSTEM_NAME=Linux" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_FLAGS:STRING=-mmic" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_C_FLAGS:STRING=-mmic" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_Fortran_COMPILER:FILEPATH=ifort" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D BLAS_LIBRARY_DIRS:FILEPATH=${MKLROOT}/lib/mic" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D BLAS_LIBRARY_NAMES='mkl_intel_lp64;mkl_sequential;mkl_core;pthread;m'" - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_CHECKED_STL:BOOL=OFF" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_WARNINGS_AS_ERRORS_FLAGS:STRING=''" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D BUILD_SHARED_LIBS:BOOL=OFF" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D DART_TESTING_TIMEOUT:STRING=600" - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D LAPACK_LIBRARY_NAMES=''" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_LAPACK_LIBRARIES=''" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_BinUtils=OFF" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_Pthread_LIBRARIES=pthread" - - # Cannot cross-compile fortran compatibility checks on the MIC: - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_Fortran:BOOL=OFF" - - # Tell cmake the answers to compile-and-execute tests - # to prevent cmake from executing a cross-compiled program. - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HAVE_GCC_ABI_DEMANGLE_EXITCODE=0" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HAVE_TEUCHOS_BLASFLOAT_EXITCODE=0" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D LAPACK_SLAPY2_WORKS_EXITCODE=0" - -fi - -#----------------------------------------------------------------------------- - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=${CMAKE_BUILD_TYPE}" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_VERBOSE_MAKEFILE:BOOL=${CMAKE_VERBOSE_MAKEFILE}" - -#----------------------------------------------------------------------------- - -echo "cmake ${CMAKE_CONFIGURE} ${CMAKE_PROJECT_DIR}" - -cmake ${CMAKE_CONFIGURE} ${CMAKE_PROJECT_DIR} - -#----------------------------------------------------------------------------- - diff --git a/lib/kokkos/config/configure_kokkos_nvidia.sh b/lib/kokkos/config/configure_kokkos_nvidia.sh deleted file mode 100644 index f78b7dce78..0000000000 --- a/lib/kokkos/config/configure_kokkos_nvidia.sh +++ /dev/null @@ -1,204 +0,0 @@ -#!/bin/sh -# -# Copy this script, put it outside the Trilinos source directory, and -# build there. -# -# Additional command-line arguments given to this script will be -# passed directly to CMake. -# - -# -# Force CMake to re-evaluate build options. -# -rm -rf CMake* Trilinos* packages Dart* Testing cmake_install.cmake MakeFile* - -#----------------------------------------------------------------------------- -# Incrementally construct cmake configure options: - -CMAKE_CONFIGURE="" - -#----------------------------------------------------------------------------- -# Location of Trilinos source tree: - -CMAKE_PROJECT_DIR="${HOME}/Trilinos" - -# Location for installation: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_INSTALL_PREFIX=/home/sems/common/kokkos/`date +%F`" - -#----------------------------------------------------------------------------- -# General build options. -# Use a variable so options can be propagated to CUDA compiler. - -CMAKE_VERBOSE_MAKEFILE=OFF -CMAKE_BUILD_TYPE=RELEASE -# CMAKE_BUILD_TYPE=DEBUG - -#----------------------------------------------------------------------------- -# Build for CUDA architecture: - -# CUDA_ARCH="" -CUDA_ARCH="20" -# CUDA_ARCH="30" -# CUDA_ARCH="35" - -# Build with OpenMP - -OPENMP=ON - -# Build host code with Intel compiler: - -# INTEL=ON - -# Build for MIC architecture: - -# INTEL_XEON_PHI=ON - -# Build with HWLOC at location: - -HWLOC_BASE_DIR="/home/sems/common/hwloc/current" - -# Location for MPI to use in examples: - -MPI_BASE_DIR="/home/sems/common/openmpi/current" - -#----------------------------------------------------------------------------- -# MPI configuation only used for examples: -# -# Must have the MPI_BASE_DIR so that the -# include path can be passed to the Cuda compiler - -if [ -n "${MPI_BASE_DIR}" ] ; -then - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_MPI:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D MPI_BASE_DIR:PATH=${MPI_BASE_DIR}" -else - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_MPI:BOOL=OFF" -fi - -#----------------------------------------------------------------------------- -# Pthread configuation: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_Pthread:BOOL=ON" -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_Pthread:BOOL=OFF" - -#----------------------------------------------------------------------------- -# OpenMP configuation: - -if [ "${OPENMP}" = "ON" ] ; -then - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_OpenMP:BOOL=ON" -else - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_OpenMP:BOOL=OFF" -fi - -#----------------------------------------------------------------------------- -#----------------------------------------------------------------------------- -# Configure packages for kokkos-only: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_ALL_PACKAGES:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_EXAMPLES:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TESTS:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosCore:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosContainers:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosExample:BOOL=ON" - -#----------------------------------------------------------------------------- -#----------------------------------------------------------------------------- -# Hardware locality cmake configuration: - -if [ -n "${HWLOC_BASE_DIR}" ] ; -then - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_HWLOC:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HWLOC_INCLUDE_DIRS:FILEPATH=${HWLOC_BASE_DIR}/include" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HWLOC_LIBRARY_DIRS:FILEPATH=${HWLOC_BASE_DIR}/lib" -fi - -#----------------------------------------------------------------------------- -# Cuda cmake configuration: - -if [ -n "${CUDA_ARCH}" ] ; -then - - # Options to CUDA_NVCC_FLAGS must be semi-colon delimited, - # this is different than the standard CMAKE_CXX_FLAGS syntax. - - CUDA_NVCC_FLAGS="-gencode;arch=compute_${CUDA_ARCH},code=sm_${CUDA_ARCH}" - - if [ "${OPENMP}" = "ON" ] ; - then - CUDA_NVCC_FLAGS="${CUDA_NVCC_FLAGS};-Xcompiler;-Wall,-ansi,-fopenmp" - else - CUDA_NVCC_FLAGS="${CUDA_NVCC_FLAGS};-Xcompiler;-Wall,-ansi" - fi - - if [ "${CMAKE_BUILD_TYPE}" = "DEBUG" ] ; - then - CUDA_NVCC_FLAGS="${CUDA_NVCC_FLAGS};-g" - else - CUDA_NVCC_FLAGS="${CUDA_NVCC_FLAGS};-O3" - fi - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_CUDA:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_CUSPARSE:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CUDA_VERBOSE_BUILD:BOOL=OFF" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CUDA_NVCC_FLAGS:STRING=${CUDA_NVCC_FLAGS}" - -fi - -#----------------------------------------------------------------------------- - -if [ "${INTEL}" = "ON" -o "${INTEL_XEON_PHI}" = "ON" ] ; -then - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_C_COMPILER=icc" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_COMPILER=icpc" -fi - -#----------------------------------------------------------------------------- - -# Cross-compile for Intel Xeon Phi: - -if [ "${INTEL_XEON_PHI}" = "ON" ] ; -then - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_SYSTEM_NAME=Linux" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_FLAGS:STRING=-mmic" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_C_FLAGS:STRING=-mmic" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_Fortran_COMPILER:FILEPATH=ifort" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D BLAS_LIBRARY_DIRS:FILEPATH=${MKLROOT}/lib/mic" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D BLAS_LIBRARY_NAMES='mkl_intel_lp64;mkl_sequential;mkl_core;pthread;m'" - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_CHECKED_STL:BOOL=OFF" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_WARNINGS_AS_ERRORS_FLAGS:STRING=''" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D BUILD_SHARED_LIBS:BOOL=OFF" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D DART_TESTING_TIMEOUT:STRING=600" - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D LAPACK_LIBRARY_NAMES=''" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_LAPACK_LIBRARIES=''" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_BinUtils=OFF" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_Pthread_LIBRARIES=pthread" - - # Cannot cross-compile fortran compatibility checks on the MIC: - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_Fortran:BOOL=OFF" - - # Tell cmake the answers to compile-and-execute tests - # to prevent cmake from executing a cross-compiled program. - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HAVE_GCC_ABI_DEMANGLE_EXITCODE=0" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HAVE_TEUCHOS_BLASFLOAT_EXITCODE=0" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D LAPACK_SLAPY2_WORKS_EXITCODE=0" - -fi - -#----------------------------------------------------------------------------- - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=${CMAKE_BUILD_TYPE}" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_VERBOSE_MAKEFILE:BOOL=${CMAKE_VERBOSE_MAKEFILE}" - -#----------------------------------------------------------------------------- - -echo "cmake ${CMAKE_CONFIGURE} ${CMAKE_PROJECT_DIR}" - -cmake ${CMAKE_CONFIGURE} ${CMAKE_PROJECT_DIR} - -#----------------------------------------------------------------------------- - diff --git a/lib/kokkos/config/configure_shannon.sh b/lib/kokkos/config/configure_shannon.sh deleted file mode 100644 index 8bd175b031..0000000000 --- a/lib/kokkos/config/configure_shannon.sh +++ /dev/null @@ -1,190 +0,0 @@ -#!/bin/sh -# -# Copy this script, put it outside the Trilinos source directory, and -# build there. -# -# Additional command-line arguments given to this script will be -# passed directly to CMake. -# - -# -# Force CMake to re-evaluate build options. -# -rm -rf CMake* Trilinos* packages Dart* Testing cmake_install.cmake MakeFile* - -#----------------------------------------------------------------------------- -# Incrementally construct cmake configure options: - -CMAKE_CONFIGURE="" - -#----------------------------------------------------------------------------- -# Location of Trilinos source tree: - -CMAKE_PROJECT_DIR="${HOME}/Trilinos" - -# Location for installation: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_INSTALL_PREFIX=/home/projects/kokkos/`date +%F`" - -#----------------------------------------------------------------------------- -# General build options. -# Use a variable so options can be propagated to CUDA compiler. - -CMAKE_VERBOSE_MAKEFILE=OFF -CMAKE_BUILD_TYPE=RELEASE -# CMAKE_BUILD_TYPE=DEBUG - -#----------------------------------------------------------------------------- -# Build for CUDA architecture: - -# CUDA_ARCH="" -# CUDA_ARCH="20" -# CUDA_ARCH="30" -CUDA_ARCH="35" - -# Build host code with Intel compiler: - -INTEL=ON - -# Build for MIC architecture: - -# INTEL_XEON_PHI=ON - -# Build with HWLOC at location: - -HWLOC_BASE_DIR="/home/projects/hwloc/1.6.2" - -# Location for MPI to use in examples: - -MPI_BASE_DIR="" - -#----------------------------------------------------------------------------- -# MPI configuation only used for examples: -# -# Must have the MPI_BASE_DIR so that the -# include path can be passed to the Cuda compiler - -if [ -n "${MPI_BASE_DIR}" ] ; -then - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_MPI:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D MPI_BASE_DIR:PATH=${MPI_BASE_DIR}" -else - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_MPI:BOOL=OFF" -fi - -#----------------------------------------------------------------------------- -# Pthread configuation: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_Pthread:BOOL=ON" -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_Pthread:BOOL=OFF" - -#----------------------------------------------------------------------------- -# OpenMP configuation: - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_OpenMP:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_OpenMP:BOOL=OFF" - -#----------------------------------------------------------------------------- -#----------------------------------------------------------------------------- -# Configure packages for kokkos-only: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_ALL_PACKAGES:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_EXAMPLES:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TESTS:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosCore:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosContainers:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosExample:BOOL=ON" - -#----------------------------------------------------------------------------- -#----------------------------------------------------------------------------- -# Hardware locality cmake configuration: - -if [ -n "${HWLOC_BASE_DIR}" ] ; -then - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_HWLOC:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HWLOC_INCLUDE_DIRS:FILEPATH=${HWLOC_BASE_DIR}/include" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HWLOC_LIBRARY_DIRS:FILEPATH=${HWLOC_BASE_DIR}/lib" -fi - -#----------------------------------------------------------------------------- -# Cuda cmake configuration: - -if [ -n "${CUDA_ARCH}" ] ; -then - - # Options to CUDA_NVCC_FLAGS must be semi-colon delimited, - # this is different than the standard CMAKE_CXX_FLAGS syntax. - - CUDA_NVCC_FLAGS="-gencode;arch=compute_${CUDA_ARCH},code=sm_${CUDA_ARCH}" - CUDA_NVCC_FLAGS="${CUDA_NVCC_FLAGS};-Xcompiler;-Wall,-ansi" - - if [ "${CMAKE_BUILD_TYPE}" = "DEBUG" ] ; - then - CUDA_NVCC_FLAGS="${CUDA_NVCC_FLAGS};-g" - else - CUDA_NVCC_FLAGS="${CUDA_NVCC_FLAGS};-O3" - fi - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_CUDA:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_CUSPARSE:BOOL=ON" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CUDA_VERBOSE_BUILD:BOOL=OFF" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CUDA_NVCC_FLAGS:STRING=${CUDA_NVCC_FLAGS}" - -fi - -#----------------------------------------------------------------------------- - -if [ "${INTEL}" = "ON" -o "${INTEL_XEON_PHI}" = "ON" ] ; -then - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_C_COMPILER=icc" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_COMPILER=icpc" -fi - -#----------------------------------------------------------------------------- - -# Cross-compile for Intel Xeon Phi: - -if [ "${INTEL_XEON_PHI}" = "ON" ] ; -then - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_SYSTEM_NAME=Linux" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_FLAGS:STRING=-mmic" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_C_FLAGS:STRING=-mmic" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_Fortran_COMPILER:FILEPATH=ifort" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D BLAS_LIBRARY_DIRS:FILEPATH=${MKLROOT}/lib/mic" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D BLAS_LIBRARY_NAMES='mkl_intel_lp64;mkl_sequential;mkl_core;pthread;m'" - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_CHECKED_STL:BOOL=OFF" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_WARNINGS_AS_ERRORS_FLAGS:STRING=''" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D BUILD_SHARED_LIBS:BOOL=OFF" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D DART_TESTING_TIMEOUT:STRING=600" - - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D LAPACK_LIBRARY_NAMES=''" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_LAPACK_LIBRARIES=''" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_BinUtils=OFF" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_Pthread_LIBRARIES=pthread" - - # Cannot cross-compile fortran compatibility checks on the MIC: - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_Fortran:BOOL=OFF" - - # Tell cmake the answers to compile-and-execute tests - # to prevent cmake from executing a cross-compiled program. - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HAVE_GCC_ABI_DEMANGLE_EXITCODE=0" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HAVE_TEUCHOS_BLASFLOAT_EXITCODE=0" - CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D LAPACK_SLAPY2_WORKS_EXITCODE=0" - -fi - -#----------------------------------------------------------------------------- - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=${CMAKE_BUILD_TYPE}" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_VERBOSE_MAKEFILE:BOOL=${CMAKE_VERBOSE_MAKEFILE}" - -#----------------------------------------------------------------------------- - -echo "cmake ${CMAKE_CONFIGURE} ${CMAKE_PROJECT_DIR}" - -cmake ${CMAKE_CONFIGURE} ${CMAKE_PROJECT_DIR} - -#----------------------------------------------------------------------------- - diff --git a/lib/kokkos/config/configure_tpetra_kokkos_cuda_nvcc_wrapper.sh b/lib/kokkos/config/configure_tpetra_kokkos_cuda_nvcc_wrapper.sh deleted file mode 100755 index 0baa83aefe..0000000000 --- a/lib/kokkos/config/configure_tpetra_kokkos_cuda_nvcc_wrapper.sh +++ /dev/null @@ -1,140 +0,0 @@ -#!/bin/bash -# -# This script uses CUDA, OpenMP, and MPI. -# -# Before invoking this script, set the OMPI_CXX environment variable -# to point to nvcc_wrapper, wherever it happens to live. (If you use -# an MPI implementation other than OpenMPI, set the corresponding -# environment variable instead.) -# - -rm -f CMakeCache.txt; -rm -rf CMakeFiles -EXTRA_ARGS=$@ -MPI_PATH="/opt/mpi/openmpi/1.8.2/nvcc-gcc/4.8.3-6.5" -CUDA_PATH="/opt/nvidia/cuda/6.5.14" - -# -# As long as there are any .cu files in Trilinos, we'll need to set -# CUDA_NVCC_FLAGS. If Trilinos gets rid of all of its .cu files and -# lets nvcc_wrapper handle them as .cpp files, then we won't need to -# set CUDA_NVCC_FLAGS. As it is, given that we need to set -# CUDA_NVCC_FLAGS, we must make sure that they are the same flags as -# nvcc_wrapper passes to nvcc. -# -CUDA_NVCC_FLAGS="-gencode;arch=compute_35,code=sm_35;-I${MPI_PATH}/include" -CUDA_NVCC_FLAGS="${CUDA_NVCC_FLAGS};-Xcompiler;-Wall,-ansi,-fopenmp" -CUDA_NVCC_FLAGS="${CUDA_NVCC_FLAGS};-O3;-DKOKKOS_USE_CUDA_UVM" - -cmake \ - -D CMAKE_INSTALL_PREFIX:PATH="$PWD/../install/" \ - -D CMAKE_BUILD_TYPE:STRING=DEBUG \ - -D CMAKE_CXX_FLAGS:STRING="-g -Wall" \ - -D CMAKE_C_FLAGS:STRING="-g -Wall" \ - -D CMAKE_FORTRAN_FLAGS:STRING="" \ - -D CMAKE_SHARED_LIBRARY_LINK_CXX_FLAGS="" \ - -D Trilinos_ENABLE_Triutils=OFF \ - -D Trilinos_ENABLE_INSTALL_CMAKE_CONFIG_FILES:BOOL=OFF \ - -D Trilinos_ENABLE_DEBUG:BOOL=OFF \ - -D Trilinos_ENABLE_CHECKED_STL:BOOL=OFF \ - -D Trilinos_ENABLE_EXPLICIT_INSTANTIATION:BOOL=OFF \ - -D Trilinos_WARNINGS_AS_ERRORS_FLAGS:STRING="" \ - -D Trilinos_ENABLE_ALL_PACKAGES:BOOL=OFF \ - -D Trilinos_ENABLE_ALL_OPTIONAL_PACKAGES:BOOL=OFF \ - -D BUILD_SHARED_LIBS:BOOL=OFF \ - -D DART_TESTING_TIMEOUT:STRING=600 \ - -D CMAKE_VERBOSE_MAKEFILE:BOOL=OFF \ - \ - \ - -D CMAKE_CXX_COMPILER:FILEPATH="${MPI_PATH}/bin/mpicxx" \ - -D CMAKE_C_COMPILER:FILEPATH="${MPI_PATH}/bin/mpicc" \ - -D MPI_CXX_COMPILER:FILEPATH="${MPI_PATH}/bin/mpicxx" \ - -D MPI_C_COMPILER:FILEPATH="${MPI_PATH}/bin/mpicc" \ - -D CMAKE_Fortran_COMPILER:FILEPATH="${MPI_PATH}/bin/mpif77" \ - -D MPI_EXEC:FILEPATH="${MPI_PATH}/bin/mpirun" \ - -D MPI_EXEC_POST_NUMPROCS_FLAGS:STRING="-bind-to;socket;--map-by;socket;env;CUDA_MANAGED_FORCE_DEVICE_ALLOC=1;CUDA_LAUNCH_BLOCKING=1;OMP_NUM_THREADS=2" \ - \ - \ - -D Trilinos_ENABLE_CXX11:BOOL=OFF \ - -D TPL_ENABLE_MPI:BOOL=ON \ - -D Trilinos_ENABLE_OpenMP:BOOL=ON \ - -D Trilinos_ENABLE_ThreadPool:BOOL=ON \ - \ - \ - -D TPL_ENABLE_CUDA:BOOL=ON \ - -D CUDA_TOOLKIT_ROOT_DIR:FILEPATH="${CUDA_PATH}" \ - -D CUDA_PROPAGATE_HOST_FLAGS:BOOL=OFF \ - -D TPL_ENABLE_Thrust:BOOL=OFF \ - -D Thrust_INCLUDE_DIRS:FILEPATH="${CUDA_PATH}/include" \ - -D TPL_ENABLE_CUSPARSE:BOOL=OFF \ - -D TPL_ENABLE_Cusp:BOOL=OFF \ - -D Cusp_INCLUDE_DIRS="/home/crtrott/Software/cusp" \ - -D CUDA_VERBOSE_BUILD:BOOL=OFF \ - -D CUDA_NVCC_FLAGS:STRING=${CUDA_NVCC_FLAGS} \ - \ - \ - -D TPL_ENABLE_HWLOC=OFF \ - -D HWLOC_INCLUDE_DIRS="/usr/local/software/hwloc/current/include" \ - -D HWLOC_LIBRARY_DIRS="/usr/local/software/hwloc/current/lib" \ - -D TPL_ENABLE_BinUtils=OFF \ - -D TPL_ENABLE_BLAS:STRING=ON \ - -D TPL_ENABLE_LAPACK:STRING=ON \ - -D TPL_ENABLE_MKL:STRING=OFF \ - -D TPL_ENABLE_HWLOC:STRING=OFF \ - -D TPL_ENABLE_GTEST:STRING=ON \ - -D TPL_ENABLE_SuperLU=ON \ - -D TPL_ENABLE_BLAS=ON \ - -D TPL_ENABLE_LAPACK=ON \ - -D TPL_SuperLU_LIBRARIES="/home/crtrott/Software/SuperLU_4.3/lib/libsuperlu_4.3.a" \ - -D TPL_SuperLU_INCLUDE_DIRS="/home/crtrott/Software/SuperLU_4.3/SRC" \ - \ - \ - -D Trilinos_Enable_Kokkos:BOOL=ON \ - -D Trilinos_ENABLE_KokkosCore:BOOL=ON \ - -D Trilinos_ENABLE_TeuchosKokkosCompat:BOOL=ON \ - -D Trilinos_ENABLE_KokkosContainers:BOOL=ON \ - -D Trilinos_ENABLE_TpetraKernels:BOOL=ON \ - -D Trilinos_ENABLE_KokkosAlgorithms:BOOL=ON \ - -D Trilinos_ENABLE_TeuchosKokkosComm:BOOL=ON \ - -D Trilinos_ENABLE_KokkosExample:BOOL=ON \ - -D Kokkos_ENABLE_EXAMPLES:BOOL=ON \ - -D Kokkos_ENABLE_TESTS:BOOL=OFF \ - -D KokkosClassic_DefaultNode:STRING="Kokkos::Compat::KokkosCudaWrapperNode" \ - -D TpetraClassic_ENABLE_OpenMPNode=OFF \ - -D TpetraClassic_ENABLE_TPINode=OFF \ - -D TpetraClassic_ENABLE_MKL=OFF \ - -D Kokkos_ENABLE_Cuda_UVM=ON \ - \ - \ - -D Trilinos_ENABLE_Teuchos:BOOL=ON \ - -D Teuchos_ENABLE_COMPLEX:BOOL=OFF \ - \ - \ - -D Trilinos_ENABLE_Tpetra:BOOL=ON \ - -D Tpetra_ENABLE_KokkosCore=ON \ - -D Tpetra_ENABLE_Kokkos_DistObject=OFF \ - -D Tpetra_ENABLE_Kokkos_Refactor=ON \ - -D Tpetra_ENABLE_TESTS=ON \ - -D Tpetra_ENABLE_EXAMPLES=ON \ - -D Tpetra_ENABLE_MPI_CUDA_RDMA:BOOL=ON \ - \ - \ - -D Trilinos_ENABLE_Belos=OFF \ - -D Trilinos_ENABLE_Amesos=OFF \ - -D Trilinos_ENABLE_Amesos2=OFF \ - -D Trilinos_ENABLE_Ifpack=OFF \ - -D Trilinos_ENABLE_Ifpack2=OFF \ - -D Trilinos_ENABLE_Epetra=OFF \ - -D Trilinos_ENABLE_EpetraExt=OFF \ - -D Trilinos_ENABLE_Zoltan=OFF \ - -D Trilinos_ENABLE_Zoltan2=OFF \ - -D Trilinos_ENABLE_MueLu=OFF \ - -D Belos_ENABLE_TESTS=ON \ - -D Belos_ENABLE_EXAMPLES=ON \ - -D MueLu_ENABLE_TESTS=ON \ - -D MueLu_ENABLE_EXAMPLES=ON \ - -D Ifpack2_ENABLE_TESTS=ON \ - -D Ifpack2_ENABLE_EXAMPLES=ON \ - $EXTRA_ARGS \ -${HOME}/Trilinos - diff --git a/lib/kokkos/config/kokkos-trilinos-integration-procedure.txt b/lib/kokkos/config/kokkos-trilinos-integration-procedure.txt deleted file mode 100644 index 0f24487814..0000000000 --- a/lib/kokkos/config/kokkos-trilinos-integration-procedure.txt +++ /dev/null @@ -1,148 +0,0 @@ -// -------------------------------------------------------------------------------- // - -The following steps are for workstations/servers with the SEMS environment installed. - -// -------------------------------------------------------------------------------- // -Summary: - -- Step 1: Rigorous testing of Kokkos' develop branch for each backend (Serial, OpenMP, Threads, Cuda) with all supported compilers. - -- Step 2: Snapshot Kokkos' develop branch into current Trilinos develop branch. - -- Step 3: Build and test Trilinos with combinations of compilers, types, backends. - -- Step 4: Promote Kokkos develop branch to master if the snapshot does not cause any new tests to fail; else track/fix causes of new failures. - -- Step 5: Snapshot Kokkos tagged master branch into Trilinos and push Trilinos. -// -------------------------------------------------------------------------------- // - - -// -------------------------------------------------------------------------------- // - -Step 1: - 1.1. Update kokkos develop branch (NOT a fork) - - (From kokkos directory): - git fetch --all - git checkout develop - git reset --hard origin/develop - - 1.2. Create a testing directory - here the directory is created within the kokkos directory - - mkdir testing - cd testing - - 1.3. Run the test_all_sandia script; various compiler and build-list options can be specified - - ../config/test_all_sandia - - 1.4 Clean repository of untracked files - - cd ../ - git clean -df - -// -------------------------------------------------------------------------------- // - -Step 2: - 2.1 Update Trilinos develop branch - - (From Trilinos directory): - git checkout develop - git fetch --all - git reset --hard origin/develop - git clean -df - - 2.2 Snapshot Kokkos into Trilinos - this requires python/2.7.9 and that both Trilinos and Kokkos be clean - no untracked or modified files - - module load python/2.7.9 - python KOKKOS_PATH/config/snapshot.py KOKKOS_PATH TRILINOS_PATH/packages - -// -------------------------------------------------------------------------------- // - -Step 3: - 3.1. Build and test Trilinos with 4 different configurations; Run scripts for white and shepard are provided in kokkos/config/trilinos-integration - - Usually its a good idea to run those script via nohup. - You can run all four at the same time, use separate directories for each. - - 3.2. Compare the failed test output between the pristine and the updated runs; investigate and fix problems if new tests fail after the Kokkos snapshot - -// -------------------------------------------------------------------------------- // - -Step 4: Once all Trilinos tests pass promote Kokkos develop branch to master on Github - 4.1. Generate Changelog (You need a github API token) - - Close all Open issues with "InDevelop" tag on github - - (Not from kokkos directory) - gitthub_changelog_generator kokkos/kokkos --token TOKEN --no-pull-requests --include-labels 'InDevelop' --enhancement-labels 'enhancement,Feature Request' --future-release 'NEWTAG' --between-tags 'NEWTAG,OLDTAG' - - (Copy the new section from the generated CHANGELOG.md to the kokkos/CHANGELOG.md) - (Make desired changes to CHANGELOG.md to enhance clarity) - (Commit and push the CHANGELOG to develop) - - 4.2 Merge develop into Master - - - DO NOT fast-forward the merge!!!! - - (From kokkos directory): - git checkout master - git fetch --all - # Ensure we are on the current origin/master - git reset --hard origin/master - git merge --no-ff origin/develop - - 4.3. Update the tag in kokkos/config/master_history.txt - Tag description: MajorNumber.MinorNumber.WeeksSinceMinorNumberUpdate - Tag format: #.#.## - - # Prepend master_history.txt with - - # tag: #.#.## - # date: mm/dd/yyyy - # master: sha1 - # develop: sha1 - # ----------------------- - - git commit --amend -a - - git tag -a #.#.## - tag: #.#.## - date: mm/dd/yyyy - master: sha1 - develop: sha1 - - 4.4. Do NOT push yet - -// -------------------------------------------------------------------------------- // - -Step 5: - 5.1. Make sure Trilinos is up-to-date - chances are other changes have been committed since the integration testing process began. If a substantial change has occurred that may be affected by the snapshot the testing procedure may need to be repeated - - (From Trilinos directory): - git checkout develop - git fetch --all - git reset --hard origin/develop - git clean -df - - 5.2. Snapshot Kokkos master branch into Trilinos - - (From kokkos directory): - git fetch --all - git checkout tags/#.#.## - git clean -df - - python KOKKOS_PATH/config/snapshot.py KOKKOS_PATH TRILINOS_PATH/packages - - 5.3. Run checkin-test to push to trilinos using the CI build modules (gcc/4.9.3) - - The modules are listed in kokkos/config/trilinos-integration/checkin-test - Run checkin-test, forward dependencies and optional dependencies must be enabled - If push failed because someone else clearly broke something, push manually. - If push failed for unclear reasons, investigate, fix, and potentially start over from step 2 after reseting your local kokkos/master branch - -Step 6: Push Kokkos to master - - git push --follow-tags origin master - -// -------------------------------------------------------------------------------- // diff --git a/lib/kokkos/config/kokkos_dev/config-core-all.sh b/lib/kokkos/config/kokkos_dev/config-core-all.sh deleted file mode 100755 index 1867de7204..0000000000 --- a/lib/kokkos/config/kokkos_dev/config-core-all.sh +++ /dev/null @@ -1,110 +0,0 @@ -#!/bin/sh -# -# Copy this script, put it outside the Trilinos source directory, and -# build there. -# -#----------------------------------------------------------------------------- -# Building on 'kokkos-dev.sandia.gov' with enabled capabilities: -# -# Cuda, OpenMP, Threads, Qthreads, hwloc -# -# module loaded on 'kokkos-dev.sandia.gov' for this build -# -# module load cmake/2.8.11.2 gcc/4.8.3 cuda/6.5.14 nvcc-wrapper/gnu -# -# The 'nvcc-wrapper' module should load a script that matches -# kokkos/bin/nvcc_wrapper -# -#----------------------------------------------------------------------------- -# Source and installation directories: - -TRILINOS_SOURCE_DIR=${HOME}/Trilinos -TRILINOS_INSTALL_DIR=${HOME}/TrilinosInstall/`date +%F` - -CMAKE_CONFIGURE="" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_INSTALL_PREFIX=${TRILINOS_INSTALL_DIR}" - -#----------------------------------------------------------------------------- -# Debug/optimized - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=DEBUG" -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_BOUNDS_CHECK:BOOL=ON" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=RELEASE" - -#----------------------------------------------------------------------------- - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_FLAGS:STRING=-Wall" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_C_COMPILER=gcc" - -#----------------------------------------------------------------------------- -# Cuda using GNU, use the nvcc_wrapper to build CUDA source - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_COMPILER=g++" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_COMPILER=nvcc_wrapper" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_CUDA:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_CUSPARSE:BOOL=ON" - -#----------------------------------------------------------------------------- -# Configure for Kokkos subpackages and tests: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_Fortran:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_ALL_PACKAGES:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_EXAMPLES:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TESTS:BOOL=ON" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosCore:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosContainers:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosAlgorithms:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TpetraKernels:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosExample:BOOL=ON" - -#----------------------------------------------------------------------------- -# Hardware locality configuration: - -HWLOC_BASE_DIR="/home/projects/hwloc/1.7.1/host/gnu/4.7.3" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_HWLOC:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HWLOC_INCLUDE_DIRS:FILEPATH=${HWLOC_BASE_DIR}/include" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HWLOC_LIBRARY_DIRS:FILEPATH=${HWLOC_BASE_DIR}/lib" - -#----------------------------------------------------------------------------- -# Pthread - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_Pthread:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_Pthread:BOOL=ON" - -#----------------------------------------------------------------------------- -# OpenMP - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_OpenMP:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_OpenMP:BOOL=ON" - -#----------------------------------------------------------------------------- -# Qthreads - -QTHREADS_BASE_DIR="/home/projects/qthreads/2014-07-08/host/gnu/4.7.3" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_QTHREADS:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D QTHREADS_INCLUDE_DIRS:FILEPATH=${QTHREADS_BASE_DIR}/include" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D QTHREADS_LIBRARY_DIRS:FILEPATH=${QTHREADS_BASE_DIR}/lib" - -#----------------------------------------------------------------------------- -# C++11 - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_CXX11:BOOL=ON" -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_CXX11:BOOL=ON" - -#----------------------------------------------------------------------------- -# -# Remove CMake output files to force reconfigure from scratch. -# - -rm -rf CMake* Trilinos* packages Dart* Testing cmake_install.cmake MakeFile* - -# - -echo cmake ${CMAKE_CONFIGURE} ${TRILINOS_SOURCE_DIR} - -cmake ${CMAKE_CONFIGURE} ${TRILINOS_SOURCE_DIR} diff --git a/lib/kokkos/config/kokkos_dev/config-core-cuda-omp-hwloc.sh b/lib/kokkos/config/kokkos_dev/config-core-cuda-omp-hwloc.sh deleted file mode 100755 index 5a6cc1493e..0000000000 --- a/lib/kokkos/config/kokkos_dev/config-core-cuda-omp-hwloc.sh +++ /dev/null @@ -1,104 +0,0 @@ -#!/bin/sh -# -# Copy this script, put it outside the Trilinos source directory, and -# build there. -# -#----------------------------------------------------------------------------- -# Building on 'kokkos-dev.sandia.gov' with enabled capabilities: -# -# Cuda, OpenMP, hwloc -# -# module loaded on 'kokkos-dev.sandia.gov' for this build -# -# module load cmake/2.8.11.2 gcc/4.8.3 cuda/6.5.14 nvcc-wrapper/gnu -# -# The 'nvcc-wrapper' module should load a script that matches -# kokkos/bin/nvcc_wrapper -# -#----------------------------------------------------------------------------- -# Source and installation directories: - -TRILINOS_SOURCE_DIR=${HOME}/Trilinos -TRILINOS_INSTALL_DIR=${HOME}/TrilinosInstall/`date +%F` - -CMAKE_CONFIGURE="" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_INSTALL_PREFIX=${TRILINOS_INSTALL_DIR}" - -#----------------------------------------------------------------------------- -# Debug/optimized - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=DEBUG" -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_BOUNDS_CHECK:BOOL=ON" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=RELEASE" - -#----------------------------------------------------------------------------- - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_FLAGS:STRING=-Wall" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_C_COMPILER=gcc" - -#----------------------------------------------------------------------------- -# Cuda using GNU, use the nvcc_wrapper to build CUDA source - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_COMPILER=g++" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_COMPILER=nvcc_wrapper" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_CUDA:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_CUSPARSE:BOOL=ON" - -#----------------------------------------------------------------------------- -# Configure for Kokkos subpackages and tests: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_Fortran:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_ALL_PACKAGES:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_EXAMPLES:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TESTS:BOOL=ON" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosCore:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosContainers:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosAlgorithms:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TpetraKernels:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosExample:BOOL=ON" - -#----------------------------------------------------------------------------- -# Hardware locality configuration: - -HWLOC_BASE_DIR="/home/projects/hwloc/1.7.1/host/gnu/4.7.3" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_HWLOC:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HWLOC_INCLUDE_DIRS:FILEPATH=${HWLOC_BASE_DIR}/include" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HWLOC_LIBRARY_DIRS:FILEPATH=${HWLOC_BASE_DIR}/lib" - -#----------------------------------------------------------------------------- -# Pthread explicitly OFF so tribits doesn't automatically turn it on - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_Pthread:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_Pthread:BOOL=OFF" - -#----------------------------------------------------------------------------- -# OpenMP - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_OpenMP:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_OpenMP:BOOL=ON" - -#----------------------------------------------------------------------------- -# C++11 - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_CXX11:BOOL=ON" -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_CXX11:BOOL=ON" - -#----------------------------------------------------------------------------- -# -# Remove CMake output files to force reconfigure from scratch. -# - -rm -rf CMake* Trilinos* packages Dart* Testing cmake_install.cmake MakeFile* - -# - -echo cmake ${CMAKE_CONFIGURE} ${TRILINOS_SOURCE_DIR} - -cmake ${CMAKE_CONFIGURE} ${TRILINOS_SOURCE_DIR} - -#----------------------------------------------------------------------------- - diff --git a/lib/kokkos/config/kokkos_dev/config-core-cuda.sh b/lib/kokkos/config/kokkos_dev/config-core-cuda.sh deleted file mode 100755 index 606755da81..0000000000 --- a/lib/kokkos/config/kokkos_dev/config-core-cuda.sh +++ /dev/null @@ -1,88 +0,0 @@ -#!/bin/sh -# -# Copy this script, put it outside the Trilinos source directory, and -# build there. -# -#----------------------------------------------------------------------------- -# Building on 'kokkos-dev.sandia.gov' with enabled capabilities: -# -# Cuda -# -# module loaded on 'kokkos-dev.sandia.gov' for this build -# -# module load cmake/2.8.11.2 gcc/4.8.3 cuda/6.5.14 nvcc-wrapper/gnu -# -# The 'nvcc-wrapper' module should load a script that matches -# kokkos/bin/nvcc_wrapper -# -#----------------------------------------------------------------------------- -# Source and installation directories: - -TRILINOS_SOURCE_DIR=${HOME}/Trilinos -TRILINOS_INSTALL_DIR=${HOME}/TrilinosInstall/`date +%F` - -CMAKE_CONFIGURE="" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_INSTALL_PREFIX=${TRILINOS_INSTALL_DIR}" - -#----------------------------------------------------------------------------- -# Debug/optimized - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=DEBUG" -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_BOUNDS_CHECK:BOOL=ON" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=RELEASE" - -#----------------------------------------------------------------------------- - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_FLAGS:STRING=-Wall" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_C_COMPILER=gcc" - -#----------------------------------------------------------------------------- -# Cuda using GNU, use the nvcc_wrapper to build CUDA source - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_COMPILER=g++" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_COMPILER=nvcc_wrapper" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_CUDA:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_CUSPARSE:BOOL=ON" - -# Pthread explicitly OFF, otherwise tribits will automatically turn it on - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_Pthread:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_Pthread:BOOL=OFF" - -#----------------------------------------------------------------------------- -# Configure for Kokkos subpackages and tests: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_Fortran:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_ALL_PACKAGES:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_EXAMPLES:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TESTS:BOOL=ON" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosCore:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosContainers:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosAlgorithms:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TpetraKernels:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosExample:BOOL=ON" - -#----------------------------------------------------------------------------- -# C++11 - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_CXX11:BOOL=ON" -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_CXX11:BOOL=ON" - -#----------------------------------------------------------------------------- -# -# Remove CMake output files to force reconfigure from scratch. -# - -rm -rf CMake* Trilinos* packages Dart* Testing cmake_install.cmake MakeFile* - -# - -echo cmake ${CMAKE_CONFIGURE} ${TRILINOS_SOURCE_DIR} - -cmake ${CMAKE_CONFIGURE} ${TRILINOS_SOURCE_DIR} - -#----------------------------------------------------------------------------- - diff --git a/lib/kokkos/config/kokkos_dev/config-core-cxx11-omp.sh b/lib/kokkos/config/kokkos_dev/config-core-cxx11-omp.sh deleted file mode 100755 index b83a535416..0000000000 --- a/lib/kokkos/config/kokkos_dev/config-core-cxx11-omp.sh +++ /dev/null @@ -1,84 +0,0 @@ -#!/bin/sh -# -# Copy this script, put it outside the Trilinos source directory, and -# build there. -# -#----------------------------------------------------------------------------- -# Building on 'kokkos-dev.sandia.gov' with enabled capabilities: -# -# C++11, OpenMP -# -# module loaded on 'kokkos-dev.sandia.gov' for this build -# -# module load cmake/2.8.11.2 gcc/4.8.3 -# -#----------------------------------------------------------------------------- -# Source and installation directories: - -TRILINOS_SOURCE_DIR=${HOME}/Trilinos -TRILINOS_INSTALL_DIR=${HOME}/TrilinosInstall/`date +%F` - -CMAKE_CONFIGURE="" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_INSTALL_PREFIX=${TRILINOS_INSTALL_DIR}" - -#----------------------------------------------------------------------------- -# Debug/optimized - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=DEBUG" -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_BOUNDS_CHECK:BOOL=ON" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=RELEASE" - -#----------------------------------------------------------------------------- - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_FLAGS:STRING=-Wall" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_C_COMPILER=gcc" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_COMPILER=g++" - -#----------------------------------------------------------------------------- -# Configure for Kokkos subpackages and tests: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_Fortran:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_ALL_PACKAGES:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_EXAMPLES:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TESTS:BOOL=ON" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosCore:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosContainers:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosAlgorithms:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TpetraKernels:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosExample:BOOL=ON" - -#----------------------------------------------------------------------------- -# Pthread explicitly OFF so tribits doesn't automatically activate - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_Pthread:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_Pthread:BOOL=OFF" - -#----------------------------------------------------------------------------- -# OpenMP - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_OpenMP:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_OpenMP:BOOL=ON" - -#----------------------------------------------------------------------------- -# C++11 - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_CXX11:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_CXX11:BOOL=ON" - -#----------------------------------------------------------------------------- -# -# Remove CMake output files to force reconfigure from scratch. -# - -rm -rf CMake* Trilinos* packages Dart* Testing cmake_install.cmake MakeFile* - -# - -echo cmake ${CMAKE_CONFIGURE} ${TRILINOS_SOURCE_DIR} - -cmake ${CMAKE_CONFIGURE} ${TRILINOS_SOURCE_DIR} - -#----------------------------------------------------------------------------- - diff --git a/lib/kokkos/config/kokkos_dev/config-core-dbg-none.sh b/lib/kokkos/config/kokkos_dev/config-core-dbg-none.sh deleted file mode 100755 index d2e06a4ebd..0000000000 --- a/lib/kokkos/config/kokkos_dev/config-core-dbg-none.sh +++ /dev/null @@ -1,78 +0,0 @@ -#!/bin/sh -# -# Copy this script, put it outside the Trilinos source directory, and -# build there. -# -#----------------------------------------------------------------------------- -# Building on 'kokkos-dev.sandia.gov' with enabled capabilities: -# -# -# -# module loaded on 'kokkos-dev.sandia.gov' for this build -# -# module load cmake/2.8.11.2 gcc/4.8.3 -# -#----------------------------------------------------------------------------- -# Source and installation directories: - -TRILINOS_SOURCE_DIR=${HOME}/Trilinos -TRILINOS_INSTALL_DIR=${HOME}/TrilinosInstall/`date +%F` - -CMAKE_CONFIGURE="" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_INSTALL_PREFIX=${TRILINOS_INSTALL_DIR}" - -#----------------------------------------------------------------------------- -# Debug/optimized - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=DEBUG" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_BOUNDS_CHECK:BOOL=ON" - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=RELEASE" - -#----------------------------------------------------------------------------- - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_FLAGS:STRING=-Wall" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_C_COMPILER=gcc" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_COMPILER=g++" - -#----------------------------------------------------------------------------- -# Configure for Kokkos subpackages and tests: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_Fortran:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_ALL_PACKAGES:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_EXAMPLES:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TESTS:BOOL=ON" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosCore:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosContainers:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosAlgorithms:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TpetraKernels:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosExample:BOOL=ON" - -#----------------------------------------------------------------------------- -# Kokkos Pthread explicitly OFF, TPL Pthread ON for gtest - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_Pthread:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_Pthread:BOOL=OFF" - -#----------------------------------------------------------------------------- -# C++11 - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_CXX11:BOOL=ON" -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_CXX11:BOOL=ON" - -#----------------------------------------------------------------------------- -# -# Remove CMake output files to force reconfigure from scratch. -# - -rm -rf CMake* Trilinos* packages Dart* Testing cmake_install.cmake MakeFile* - -# - -echo cmake ${CMAKE_CONFIGURE} ${TRILINOS_SOURCE_DIR} - -cmake ${CMAKE_CONFIGURE} ${TRILINOS_SOURCE_DIR} - -#----------------------------------------------------------------------------- - diff --git a/lib/kokkos/config/kokkos_dev/config-core-intel-cuda-omp.sh b/lib/kokkos/config/kokkos_dev/config-core-intel-cuda-omp.sh deleted file mode 100755 index e2ab1f1c00..0000000000 --- a/lib/kokkos/config/kokkos_dev/config-core-intel-cuda-omp.sh +++ /dev/null @@ -1,89 +0,0 @@ -#!/bin/sh -# -# Copy this script, put it outside the Trilinos source directory, and -# build there. -# -#----------------------------------------------------------------------------- -# Building on 'kokkos-dev.sandia.gov' with enabled capabilities: -# -# Intel, OpenMP, Cuda -# -# module loaded on 'kokkos-dev.sandia.gov' for this build -# -# module load cmake/2.8.11.2 cuda/7.0.4 intel/2015.0.090 nvcc-wrapper/intel -# -#----------------------------------------------------------------------------- -# Source and installation directories: - -TRILINOS_SOURCE_DIR=${HOME}/Trilinos -TRILINOS_INSTALL_DIR=${HOME}/TrilinosInstall/`date +%F` - -CMAKE_CONFIGURE="" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_INSTALL_PREFIX=${TRILINOS_INSTALL_DIR}" - -#----------------------------------------------------------------------------- -# Debug/optimized - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=DEBUG" -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_BOUNDS_CHECK:BOOL=ON" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=RELEASE" - -#----------------------------------------------------------------------------- - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_FLAGS:STRING=-Wall" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_C_COMPILER=icc" - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_COMPILER=icpc" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_COMPILER=nvcc_wrapper" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_CUDA:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_CUSPARSE:BOOL=ON" - -#----------------------------------------------------------------------------- -# Configure for Kokkos subpackages and tests: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_Fortran:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_ALL_PACKAGES:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_EXAMPLES:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TESTS:BOOL=ON" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosCore:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosContainers:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosAlgorithms:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TpetraKernels:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosExample:BOOL=ON" - -#----------------------------------------------------------------------------- -# Pthread explicitly OFF - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_Pthread:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_Pthread:BOOL=OFF" - -#----------------------------------------------------------------------------- -# OpenMP - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_OpenMP:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_OpenMP:BOOL=ON" - -#----------------------------------------------------------------------------- -# C++11 - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_CXX11:BOOL=ON" -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_CXX11:BOOL=ON" - -#----------------------------------------------------------------------------- -# -# Remove CMake output files to force reconfigure from scratch. -# - -rm -rf CMake* Trilinos* packages Dart* Testing cmake_install.cmake MakeFile* - -# - -echo cmake ${CMAKE_CONFIGURE} ${TRILINOS_SOURCE_DIR} - -cmake ${CMAKE_CONFIGURE} ${TRILINOS_SOURCE_DIR} - -#----------------------------------------------------------------------------- - diff --git a/lib/kokkos/config/kokkos_dev/config-core-intel-omp.sh b/lib/kokkos/config/kokkos_dev/config-core-intel-omp.sh deleted file mode 100755 index fd56d41161..0000000000 --- a/lib/kokkos/config/kokkos_dev/config-core-intel-omp.sh +++ /dev/null @@ -1,84 +0,0 @@ -#!/bin/sh -# -# Copy this script, put it outside the Trilinos source directory, and -# build there. -# -#----------------------------------------------------------------------------- -# Building on 'kokkos-dev.sandia.gov' with enabled capabilities: -# -# Intel, OpenMP -# -# module loaded on 'kokkos-dev.sandia.gov' for this build -# -# module load cmake/2.8.11.2 intel/13.SP1.1.106 -# -#----------------------------------------------------------------------------- -# Source and installation directories: - -TRILINOS_SOURCE_DIR=${HOME}/Trilinos -TRILINOS_INSTALL_DIR=${HOME}/TrilinosInstall/`date +%F` - -CMAKE_CONFIGURE="" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_INSTALL_PREFIX=${TRILINOS_INSTALL_DIR}" - -#----------------------------------------------------------------------------- -# Debug/optimized - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=DEBUG" -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_BOUNDS_CHECK:BOOL=ON" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=RELEASE" - -#----------------------------------------------------------------------------- - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_FLAGS:STRING=-Wall" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_C_COMPILER=icc" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_COMPILER=icpc" - -#----------------------------------------------------------------------------- -# Configure for Kokkos subpackages and tests: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_Fortran:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_ALL_PACKAGES:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_EXAMPLES:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TESTS:BOOL=ON" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosCore:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosContainers:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosAlgorithms:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TpetraKernels:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosExample:BOOL=ON" - -#----------------------------------------------------------------------------- -# Pthread explicitly OFF - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_Pthread:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_Pthread:BOOL=OFF" - -#----------------------------------------------------------------------------- -# OpenMP - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_OpenMP:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_OpenMP:BOOL=ON" - -#----------------------------------------------------------------------------- -# C++11 - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_CXX11:BOOL=ON" -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_CXX11:BOOL=ON" - -#----------------------------------------------------------------------------- -# -# Remove CMake output files to force reconfigure from scratch. -# - -rm -rf CMake* Trilinos* packages Dart* Testing cmake_install.cmake MakeFile* - -# - -echo cmake ${CMAKE_CONFIGURE} ${TRILINOS_SOURCE_DIR} - -cmake ${CMAKE_CONFIGURE} ${TRILINOS_SOURCE_DIR} - -#----------------------------------------------------------------------------- - diff --git a/lib/kokkos/config/kokkos_dev/config-core-omp.sh b/lib/kokkos/config/kokkos_dev/config-core-omp.sh deleted file mode 100755 index f91ecd5254..0000000000 --- a/lib/kokkos/config/kokkos_dev/config-core-omp.sh +++ /dev/null @@ -1,77 +0,0 @@ -#!/bin/sh -# -# Copy this script, put it outside the Trilinos source directory, and -# build there. -# -#----------------------------------------------------------------------------- -# Building on 'kokkos-dev.sandia.gov' with enabled capabilities: -# -# OpenMP -# -# module loaded on 'kokkos-dev.sandia.gov' for this build -# -# module load cmake/2.8.11.2 gcc/4.8.3 -# -#----------------------------------------------------------------------------- -# Source and installation directories: - -TRILINOS_SOURCE_DIR=${HOME}/Trilinos -TRILINOS_INSTALL_DIR=${HOME}/TrilinosInstall/`date +%F` - -CMAKE_CONFIGURE="" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_INSTALL_PREFIX=${TRILINOS_INSTALL_DIR}" - -#----------------------------------------------------------------------------- -# Debug/optimized - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=DEBUG" -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_BOUNDS_CHECK:BOOL=ON" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=RELEASE" - -#----------------------------------------------------------------------------- - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_FLAGS:STRING=-Wall" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_C_COMPILER=gcc" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_COMPILER=g++" - -#----------------------------------------------------------------------------- -# Configure for Kokkos subpackages and tests: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_Fortran:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_ALL_PACKAGES:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_EXAMPLES:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TESTS:BOOL=ON" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosCore:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosContainers:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosAlgorithms:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TpetraKernels:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosExample:BOOL=ON" - -#----------------------------------------------------------------------------- -# OpenMP - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_OpenMP:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_OpenMP:BOOL=ON" - -# Pthread explicitly OFF, otherwise tribits will automatically turn it on - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_Pthread:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_Pthread:BOOL=OFF" - -#----------------------------------------------------------------------------- -# -# Remove CMake output files to force reconfigure from scratch. -# - -rm -rf CMake* Trilinos* packages Dart* Testing cmake_install.cmake MakeFile* - -# - -echo cmake ${CMAKE_CONFIGURE} ${TRILINOS_SOURCE_DIR} - -cmake ${CMAKE_CONFIGURE} ${TRILINOS_SOURCE_DIR} - -#----------------------------------------------------------------------------- - diff --git a/lib/kokkos/config/kokkos_dev/config-core-threads-hwloc.sh b/lib/kokkos/config/kokkos_dev/config-core-threads-hwloc.sh deleted file mode 100755 index 19ab969023..0000000000 --- a/lib/kokkos/config/kokkos_dev/config-core-threads-hwloc.sh +++ /dev/null @@ -1,87 +0,0 @@ -#!/bin/sh -# -# Copy this script, put it outside the Trilinos source directory, and -# build there. -# -#----------------------------------------------------------------------------- -# Building on 'kokkos-dev.sandia.gov' with enabled capabilities: -# -# Threads, hwloc -# -# module loaded on 'kokkos-dev.sandia.gov' for this build -# -# module load cmake/2.8.11.2 gcc/4.8.3 -# -#----------------------------------------------------------------------------- -# Source and installation directories: - -TRILINOS_SOURCE_DIR=${HOME}/Trilinos -TRILINOS_INSTALL_DIR=${HOME}/TrilinosInstall/`date +%F` - -CMAKE_CONFIGURE="" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_INSTALL_PREFIX=${TRILINOS_INSTALL_DIR}" - -#----------------------------------------------------------------------------- -# Debug/optimized - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=DEBUG" -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_BOUNDS_CHECK:BOOL=ON" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_BUILD_TYPE:STRING=RELEASE" - -#----------------------------------------------------------------------------- - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_FLAGS:STRING=-Wall" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_C_COMPILER=gcc" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D CMAKE_CXX_COMPILER=g++" - -#----------------------------------------------------------------------------- -# Configure for Kokkos subpackages and tests: - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_Fortran:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_ALL_PACKAGES:BOOL=OFF" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_EXAMPLES:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TESTS:BOOL=ON" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosCore:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosContainers:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosAlgorithms:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_TpetraKernels:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_KokkosExample:BOOL=ON" - -#----------------------------------------------------------------------------- -# Hardware locality configuration: - -HWLOC_BASE_DIR="/home/projects/hwloc/1.7.1/host/gnu/4.7.3" - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_HWLOC:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HWLOC_INCLUDE_DIRS:FILEPATH=${HWLOC_BASE_DIR}/include" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D HWLOC_LIBRARY_DIRS:FILEPATH=${HWLOC_BASE_DIR}/lib" - -#----------------------------------------------------------------------------- -# Pthread - -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D TPL_ENABLE_Pthread:BOOL=ON" -CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_Pthread:BOOL=ON" - -#----------------------------------------------------------------------------- -# C++11 - -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Trilinos_ENABLE_CXX11:BOOL=ON" -# CMAKE_CONFIGURE="${CMAKE_CONFIGURE} -D Kokkos_ENABLE_CXX11:BOOL=ON" - -#----------------------------------------------------------------------------- -# -# Remove CMake output files to force reconfigure from scratch. -# - -rm -rf CMake* Trilinos* packages Dart* Testing cmake_install.cmake MakeFile* - -# - -echo cmake ${CMAKE_CONFIGURE} ${TRILINOS_SOURCE_DIR} - -cmake ${CMAKE_CONFIGURE} ${TRILINOS_SOURCE_DIR} - -#----------------------------------------------------------------------------- - diff --git a/lib/kokkos/config/nvcc_wrapper b/lib/kokkos/config/nvcc_wrapper deleted file mode 100755 index cb206cf88b..0000000000 --- a/lib/kokkos/config/nvcc_wrapper +++ /dev/null @@ -1,284 +0,0 @@ -#!/bin/bash -# -# This shell script (nvcc_wrapper) wraps both the host compiler and -# NVCC, if you are building legacy C or C++ code with CUDA enabled. -# The script remedies some differences between the interface of NVCC -# and that of the host compiler, in particular for linking. -# It also means that a legacy code doesn't need separate .cu files; -# it can just use .cpp files. -# -# Default settings: change those according to your machine. For -# example, you may have have two different wrappers with either icpc -# or g++ as their back-end compiler. The defaults can be overwritten -# by using the usual arguments (e.g., -arch=sm_30 -ccbin icpc). - -default_arch="sm_35" -#default_arch="sm_50" - -# -# The default C++ compiler. -# -host_compiler=${NVCC_WRAPPER_DEFAULT_COMPILER:-"g++"} -#host_compiler="icpc" -#host_compiler="/usr/local/gcc/4.8.3/bin/g++" -#host_compiler="/usr/local/gcc/4.9.1/bin/g++" - -# -# Internal variables -# - -# C++ files -cpp_files="" - -# Host compiler arguments -xcompiler_args="" - -# Cuda (NVCC) only arguments -cuda_args="" - -# Arguments for both NVCC and Host compiler -shared_args="" - -# Linker arguments -xlinker_args="" - -# Object files passable to NVCC -object_files="" - -# Link objects for the host linker only -object_files_xlinker="" - -# Shared libraries with version numbers are not handled correctly by NVCC -shared_versioned_libraries_host="" -shared_versioned_libraries="" - -# Does the User set the architecture -arch_set=0 - -# Does the user overwrite the host compiler -ccbin_set=0 - -#Error code of compilation -error_code=0 - -# Do a dry run without actually compiling -dry_run=0 - -# Skip NVCC compilation and use host compiler directly -host_only=0 - -# Enable workaround for CUDA 6.5 for pragma ident -replace_pragma_ident=0 - -# Mark first host compiler argument -first_xcompiler_arg=1 - -temp_dir=${TMPDIR:-/tmp} - -# Check if we have an optimization argument already -optimization_applied=0 - -#echo "Arguments: $# $@" - -while [ $# -gt 0 ] -do - case $1 in - #show the executed command - --show|--nvcc-wrapper-show) - dry_run=1 - ;; - #run host compilation only - --host-only) - host_only=1 - ;; - #replace '#pragma ident' with '#ident' this is needed to compile OpenMPI due to a configure script bug and a non standardized behaviour of pragma with macros - --replace-pragma-ident) - replace_pragma_ident=1 - ;; - #handle source files to be compiled as cuda files - *.cpp|*.cxx|*.cc|*.C|*.c++|*.cu) - cpp_files="$cpp_files $1" - ;; - # Ensure we only have one optimization flag because NVCC doesn't allow muliple - -O*) - if [ $optimization_applied -eq 1 ]; then - echo "nvcc_wrapper - *warning* you have set multiple optimization flags (-O*), only the first is used because nvcc can only accept a single optimization setting." - else - shared_args="$shared_args $1" - optimization_applied=1 - fi - ;; - #Handle shared args (valid for both nvcc and the host compiler) - -D*|-c|-I*|-L*|-l*|-g|--help|--version|-E|-M|-shared) - shared_args="$shared_args $1" - ;; - #Handle shared args that have an argument - -o|-MT) - shared_args="$shared_args $1 $2" - shift - ;; - #Handle known nvcc args - -gencode*|--dryrun|--verbose|--keep|--keep-dir*|-G|--relocatable-device-code*|-lineinfo|-expt-extended-lambda|--resource-usage|-Xptxas*) - cuda_args="$cuda_args $1" - ;; - #Handle more known nvcc args - --expt-extended-lambda|--expt-relaxed-constexpr) - cuda_args="$cuda_args $1" - ;; - #Handle known nvcc args that have an argument - -rdc|-maxrregcount|--default-stream) - cuda_args="$cuda_args $1 $2" - shift - ;; - #Handle c++11 setting - --std=c++11|-std=c++11) - shared_args="$shared_args $1" - ;; - #strip of -std=c++98 due to nvcc warnings and Tribits will place both -std=c++11 and -std=c++98 - -std=c++98|--std=c++98) - ;; - #strip of pedantic because it produces endless warnings about #LINE added by the preprocessor - -pedantic|-Wpedantic|-ansi) - ;; - #strip -Xcompiler because we add it - -Xcompiler) - if [ $first_xcompiler_arg -eq 1 ]; then - xcompiler_args="$2" - first_xcompiler_arg=0 - else - xcompiler_args="$xcompiler_args,$2" - fi - shift - ;; - #strip of "-x cu" because we add that - -x) - if [[ $2 != "cu" ]]; then - if [ $first_xcompiler_arg -eq 1 ]; then - xcompiler_args="-x,$2" - first_xcompiler_arg=0 - else - xcompiler_args="$xcompiler_args,-x,$2" - fi - fi - shift - ;; - #Handle -ccbin (if its not set we can set it to a default value) - -ccbin) - cuda_args="$cuda_args $1 $2" - ccbin_set=1 - host_compiler=$2 - shift - ;; - #Handle -arch argument (if its not set use a default - -arch*) - cuda_args="$cuda_args $1" - arch_set=1 - ;; - #Handle -Xcudafe argument - -Xcudafe) - cuda_args="$cuda_args -Xcudafe $2" - shift - ;; - #Handle args that should be sent to the linker - -Wl*) - xlinker_args="$xlinker_args -Xlinker ${1:4:${#1}}" - host_linker_args="$host_linker_args ${1:4:${#1}}" - ;; - #Handle object files: -x cu applies to all input files, so give them to linker, except if only linking - *.a|*.so|*.o|*.obj) - object_files="$object_files $1" - object_files_xlinker="$object_files_xlinker -Xlinker $1" - ;; - #Handle object files which always need to use "-Xlinker": -x cu applies to all input files, so give them to linker, except if only linking - *.dylib) - object_files="$object_files -Xlinker $1" - object_files_xlinker="$object_files_xlinker -Xlinker $1" - ;; - #Handle shared libraries with *.so.* names which nvcc can't do. - *.so.*) - shared_versioned_libraries_host="$shared_versioned_libraries_host $1" - shared_versioned_libraries="$shared_versioned_libraries -Xlinker $1" - ;; - #All other args are sent to the host compiler - *) - if [ $first_xcompiler_arg -eq 1 ]; then - xcompiler_args=$1 - first_xcompiler_arg=0 - else - xcompiler_args="$xcompiler_args,$1" - fi - ;; - esac - - shift -done - -#Add default host compiler if necessary -if [ $ccbin_set -ne 1 ]; then - cuda_args="$cuda_args -ccbin $host_compiler" -fi - -#Add architecture command -if [ $arch_set -ne 1 ]; then - cuda_args="$cuda_args -arch=$default_arch" -fi - -#Compose compilation command -nvcc_command="nvcc $cuda_args $shared_args $xlinker_args $shared_versioned_libraries" -if [ $first_xcompiler_arg -eq 0 ]; then - nvcc_command="$nvcc_command -Xcompiler $xcompiler_args" -fi - -#Compose host only command -host_command="$host_compiler $shared_args $xcompiler_args $host_linker_args $shared_versioned_libraries_host" - -#nvcc does not accept '#pragma ident SOME_MACRO_STRING' but it does accept '#ident SOME_MACRO_STRING' -if [ $replace_pragma_ident -eq 1 ]; then - cpp_files2="" - for file in $cpp_files - do - var=`grep pragma ${file} | grep ident | grep "#"` - if [ "${#var}" -gt 0 ] - then - sed 's/#[\ \t]*pragma[\ \t]*ident/#ident/g' $file > $temp_dir/nvcc_wrapper_tmp_$file - cpp_files2="$cpp_files2 $temp_dir/nvcc_wrapper_tmp_$file" - else - cpp_files2="$cpp_files2 $file" - fi - done - cpp_files=$cpp_files2 - #echo $cpp_files -fi - -if [ "$cpp_files" ]; then - nvcc_command="$nvcc_command $object_files_xlinker -x cu $cpp_files" -else - nvcc_command="$nvcc_command $object_files" -fi - -if [ "$cpp_files" ]; then - host_command="$host_command $object_files $cpp_files" -else - host_command="$host_command $object_files" -fi - -#Print command for dryrun -if [ $dry_run -eq 1 ]; then - if [ $host_only -eq 1 ]; then - echo $host_command - else - echo $nvcc_command - fi - exit 0 -fi - -#Run compilation command -if [ $host_only -eq 1 ]; then - $host_command -else - $nvcc_command -fi -error_code=$? - -#Report error code -exit $error_code diff --git a/lib/kokkos/config/test_all_sandia b/lib/kokkos/config/test_all_sandia index e6fcaad261..28b4a64b10 100755 --- a/lib/kokkos/config/test_all_sandia +++ b/lib/kokkos/config/test_all_sandia @@ -14,25 +14,52 @@ PROCESSOR=`uname -p` if [[ "$HOSTNAME" =~ (white|ride).* ]]; then MACHINE=white -elif [[ "$HOSTNAME" =~ .*bowman.* ]]; then + module load git +fi + +if [[ "$HOSTNAME" =~ .*bowman.* ]]; then MACHINE=bowman -elif [[ "$HOSTNAME" =~ node.* ]]; then # Warning: very generic name + module load git +fi + +if [[ "$HOSTNAME" =~ n.* ]]; then # Warning: very generic name if [[ "$PROCESSOR" = "aarch64" ]]; then MACHINE=sullivan - else - MACHINE=shepard + module load git fi -elif [[ "$HOSTNAME" =~ apollo ]]; then +fi + +if [[ "$HOSTNAME" =~ node.* ]]; then # Warning: very generic name + if [[ "$MACHINE" = "" ]]; then + MACHINE=shepard + module load git + fi +fi + +if [[ "$HOSTNAME" =~ apollo ]]; then MACHINE=apollo -elif [[ "$HOSTNAME" =~ sullivan ]]; then + module load git +fi + +if [[ "$HOSTNAME" =~ sullivan ]]; then MACHINE=sullivan -elif [ ! -z "$SEMS_MODULEFILES_ROOT" ]; then - MACHINE=sems -else + module load git +fi + +if [ ! -z "$SEMS_MODULEFILES_ROOT" ]; then + if [[ "$MACHINE" = "" ]]; then + MACHINE=sems + module load sems-git + fi +fi + +if [[ "$MACHINE" = "" ]]; then echo "Unrecognized machine" >&2 exit 1 fi +echo "Running on machine: $MACHINE" + GCC_BUILD_LIST="OpenMP,Pthread,Serial,OpenMP_Serial,Pthread_Serial" IBM_BUILD_LIST="OpenMP,Serial,OpenMP_Serial" ARM_GCC_BUILD_LIST="OpenMP,Serial,OpenMP_Serial" @@ -45,7 +72,9 @@ GCC_WARNING_FLAGS="-Wall,-Wshadow,-pedantic,-Werror,-Wsign-compare,-Wtype-limits IBM_WARNING_FLAGS="-Wall,-Wshadow,-pedantic,-Werror,-Wsign-compare,-Wtype-limits,-Wuninitialized" CLANG_WARNING_FLAGS="-Wall,-Wshadow,-pedantic,-Werror,-Wsign-compare,-Wtype-limits,-Wuninitialized" INTEL_WARNING_FLAGS="-Wall,-Wshadow,-pedantic,-Werror,-Wsign-compare,-Wtype-limits,-Wuninitialized" -CUDA_WARNING_FLAGS="" +#CUDA_WARNING_FLAGS="-Wall,-Wshadow,-pedantic,-Werror,-Wsign-compare,-Wtype-limits,-Wuninitialized" +CUDA_WARNING_FLAGS="-Wall,-Wshadow,-pedantic,-Wsign-compare,-Wtype-limits,-Wuninitialized" +PGI_WARNING_FLAGS="" # Default. Machine specific can override. DEBUG=False @@ -61,6 +90,8 @@ SPOT_CHECK=False PRINT_HELP=False OPT_FLAG="" +CXX_FLAGS_EXTRA="" +LD_FLAGS_EXTRA="" KOKKOS_OPTIONS="" # @@ -111,6 +142,12 @@ do --with-cuda-options*) KOKKOS_CUDA_OPTIONS="--with-cuda-options=${key#*=}" ;; + --cxxflags-extra*) + CXX_FLAGS_EXTRA="${key#*=}" + ;; + --ldflags-extra*) + LD_FLAGS_EXTRA="${key#*=}" + ;; --help*) PRINT_HELP=True ;; @@ -133,6 +170,18 @@ else KOKKOS_PATH=$( cd $KOKKOS_PATH && pwd ) fi +UNCOMMITTED=`cd ${KOKKOS_PATH}; git status --porcelain 2>/dev/null` +if ! [ -z "$UNCOMMITTED" ]; then + echo "WARNING!! THE FOLLOWING CHANGES ARE UNCOMMITTED!! :" + echo "$UNCOMMITTED" + echo "" +fi + +GITSTATUS=`cd ${KOKKOS_PATH}; git log -n 1 --format=oneline` +echo "Repository Status: " ${GITSTATUS} +echo "" +echo "" + # # Machine specific config. # @@ -140,7 +189,7 @@ fi if [ "$MACHINE" = "sems" ]; then source /projects/sems/modulefiles/utils/sems-modules-init.sh - BASE_MODULE_LIST="sems-env,kokkos-env,sems-/,kokkos-hwloc/1.10.1/base" + BASE_MODULE_LIST="sems-env,kokkos-env,kokkos-hwloc/1.10.1/base,sems-/" CUDA_MODULE_LIST="sems-env,kokkos-env,kokkos-/,sems-gcc/4.8.4,kokkos-hwloc/1.10.1/base" CUDA8_MODULE_LIST="sems-env,kokkos-env,kokkos-/,sems-gcc/5.3.0,kokkos-hwloc/1.10.1/base" @@ -150,20 +199,18 @@ if [ "$MACHINE" = "sems" ]; then if [ "$SPOT_CHECK" = "True" ]; then # Format: (compiler module-list build-list exe-name warning-flag) - COMPILERS=("gcc/4.7.2 $BASE_MODULE_LIST "OpenMP,Pthread" g++ $GCC_WARNING_FLAGS" - "gcc/5.1.0 $BASE_MODULE_LIST "Serial" g++ $GCC_WARNING_FLAGS" - "intel/16.0.1 $BASE_MODULE_LIST "OpenMP" icpc $INTEL_WARNING_FLAGS" + COMPILERS=("gcc/5.3.0 $BASE_MODULE_LIST "OpenMP" g++ $GCC_WARNING_FLAGS" + "gcc/6.1.0 $BASE_MODULE_LIST "Serial" g++ $GCC_WARNING_FLAGS" + "intel/17.0.1 $BASE_MODULE_LIST "OpenMP" icpc $INTEL_WARNING_FLAGS" "clang/3.9.0 $BASE_MODULE_LIST "Pthread_Serial" clang++ $CLANG_WARNING_FLAGS" "cuda/8.0.44 $CUDA8_MODULE_LIST "Cuda_OpenMP" $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS" ) else # Format: (compiler module-list build-list exe-name warning-flag) - COMPILERS=("gcc/4.7.2 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS" - "gcc/4.8.4 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS" + COMPILERS=("gcc/4.8.4 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS" "gcc/4.9.3 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS" "gcc/5.3.0 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS" "gcc/6.1.0 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS" - "intel/14.0.4 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS" "intel/15.0.2 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS" "intel/16.0.1 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS" "intel/16.0.3 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS" @@ -171,9 +218,9 @@ if [ "$MACHINE" = "sems" ]; then "clang/3.7.1 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS" "clang/3.8.1 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS" "clang/3.9.0 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS" - "cuda/7.0.28 $CUDA_MODULE_LIST $CUDA_BUILD_LIST $KOKKOS_PATH/config/nvcc_wrapper $CUDA_WARNING_FLAGS" - "cuda/7.5.18 $CUDA_MODULE_LIST $CUDA_BUILD_LIST $KOKKOS_PATH/config/nvcc_wrapper $CUDA_WARNING_FLAGS" - "cuda/8.0.44 $CUDA8_MODULE_LIST $CUDA_BUILD_LIST $KOKKOS_PATH/config/nvcc_wrapper $CUDA_WARNING_FLAGS" + "cuda/7.0.28 $CUDA_MODULE_LIST $CUDA_BUILD_LIST $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS" + "cuda/7.5.18 $CUDA_MODULE_LIST $CUDA_BUILD_LIST $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS" + "cuda/8.0.44 $CUDA8_MODULE_LIST $CUDA_BUILD_LIST $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS" ) fi elif [ "$MACHINE" = "white" ]; then @@ -184,14 +231,16 @@ elif [ "$MACHINE" = "white" ]; then BASE_MODULE_LIST="/" IBM_MODULE_LIST="/xl/" CUDA_MODULE_LIST="/,gcc/5.4.0" + CUDA_MODULE_LIST2="/,gcc/6.3.0,ibm/xl/13.1.6" # Don't do pthread on white. GCC_BUILD_LIST="OpenMP,Serial,OpenMP_Serial" # Format: (compiler module-list build-list exe-name warning-flag) COMPILERS=("gcc/5.4.0 $BASE_MODULE_LIST $IBM_BUILD_LIST g++ $GCC_WARNING_FLAGS" - "ibm/13.1.3 $IBM_MODULE_LIST $IBM_BUILD_LIST xlC $IBM_WARNING_FLAGS" + "ibm/13.1.6 $IBM_MODULE_LIST $IBM_BUILD_LIST xlC $IBM_WARNING_FLAGS" "cuda/8.0.44 $CUDA_MODULE_LIST $CUDA_IBM_BUILD_LIST ${KOKKOS_PATH}/bin/nvcc_wrapper $CUDA_WARNING_FLAGS" + "cuda/9.0.103 $CUDA_MODULE_LIST2 $CUDA_IBM_BUILD_LIST ${KOKKOS_PATH}/bin/nvcc_wrapper $CUDA_WARNING_FLAGS" ) if [ -z "$ARCH_FLAG" ]; then @@ -210,8 +259,9 @@ elif [ "$MACHINE" = "bowman" ]; then OLD_INTEL_BUILD_LIST="Pthread,Serial,Pthread_Serial" # Format: (compiler module-list build-list exe-name warning-flag) - COMPILERS=("intel/16.2.181 $BASE_MODULE_LIST $OLD_INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS" - "intel/17.0.098 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS" + COMPILERS=("intel/16.4.258 $BASE_MODULE_LIST $OLD_INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS" + "intel/17.2.174 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS" + "intel/18.0.128 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS" ) if [ -z "$ARCH_FLAG" ]; then @@ -241,13 +291,13 @@ elif [ "$MACHINE" = "shepard" ]; then SKIP_HWLOC=True export SLURM_TASKS_PER_NODE=32 - BASE_MODULE_LIST="/compilers/" - - OLD_INTEL_BUILD_LIST="Pthread,Serial,Pthread_Serial" + BASE_MODULE_LIST="/" + BASE_MODULE_LIST_INTEL="/compilers/" # Format: (compiler module-list build-list exe-name warning-flag) - COMPILERS=("intel/16.2.181 $BASE_MODULE_LIST $OLD_INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS" - "intel/17.0.098 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS" + COMPILERS=("intel/17.4.196 $BASE_MODULE_LIST_INTEL $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS" + "intel/18.0.128 $BASE_MODULE_LIST_INTEL $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS" + "pgi/17.10.0 $BASE_MODULE_LIST $GCC_BUILD_LIST pgc++ $PGI_WARNING_FLAGS" ) if [ -z "$ARCH_FLAG" ]; then @@ -271,7 +321,7 @@ elif [ "$MACHINE" = "apollo" ]; then CUDA_MODULE_LIST="sems-env,kokkos-env,kokkos-/,sems-gcc/4.8.4,kokkos-hwloc/1.10.1/base" CUDA8_MODULE_LIST="sems-env,kokkos-env,kokkos-/,sems-gcc/5.3.0,kokkos-hwloc/1.10.1/base" - CLANG_MODULE_LIST="sems-env,kokkos-env,sems-git,sems-cmake/3.5.2,/,cuda/8.0.44" + CLANG_MODULE_LIST="sems-env,kokkos-env,sems-git,sems-cmake/3.5.2,/,cuda/9.0.69" NVCC_MODULE_LIST="sems-env,kokkos-env,sems-git,sems-cmake/3.5.2,/,sems-gcc/5.3.0" BUILD_LIST_CUDA_NVCC="Cuda_Serial,Cuda_OpenMP" @@ -280,35 +330,32 @@ elif [ "$MACHINE" = "apollo" ]; then if [ "$SPOT_CHECK" = "True" ]; then # Format: (compiler module-list build-list exe-name warning-flag) - COMPILERS=("gcc/4.7.2 $BASE_MODULE_LIST "OpenMP,Pthread" g++ $GCC_WARNING_FLAGS" + COMPILERS=("gcc/4.8.4 $BASE_MODULE_LIST "OpenMP,Pthread" g++ $GCC_WARNING_FLAGS" "gcc/5.1.0 $BASE_MODULE_LIST "Serial" g++ $GCC_WARNING_FLAGS" "intel/16.0.1 $BASE_MODULE_LIST "OpenMP" icpc $INTEL_WARNING_FLAGS" "clang/3.9.0 $BASE_MODULE_LIST "Pthread_Serial" clang++ $CLANG_WARNING_FLAGS" - "clang/4.0.0 $CLANG_MODULE_LIST "Cuda_Pthread" clang++ $CUDA_WARNING_FLAGS" - "cuda/8.0.44 $CUDA_MODULE_LIST "Cuda_OpenMP" $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS" + "clang/6.0 $CLANG_MODULE_LIST "Cuda_Pthread" clang++ $CUDA_WARNING_FLAGS" + "cuda/9.1 $CUDA_MODULE_LIST "Cuda_OpenMP" $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS" ) else # Format: (compiler module-list build-list exe-name warning-flag) - COMPILERS=("cuda/8.0.44 $CUDA8_MODULE_LIST $BUILD_LIST_CUDA_NVCC $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS" - "clang/4.0.0 $CLANG_MODULE_LIST $BUILD_LIST_CUDA_CLANG clang++ $CUDA_WARNING_FLAGS" + COMPILERS=("cuda/9.1 $CUDA8_MODULE_LIST $BUILD_LIST_CUDA_NVCC $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS" + "clang/6.0 $CLANG_MODULE_LIST $BUILD_LIST_CUDA_CLANG clang++ $CUDA_WARNING_FLAGS" "clang/3.9.0 $CLANG_MODULE_LIST $BUILD_LIST_CLANG clang++ $CLANG_WARNING_FLAGS" - "gcc/4.7.2 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS" "gcc/4.8.4 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS" - "gcc/4.9.2 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS" + "gcc/4.9.3 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS" "gcc/5.3.0 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS" "gcc/6.1.0 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS" - "intel/14.0.4 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS" "intel/15.0.2 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS" "intel/16.0.1 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS" + "intel/17.0.1 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS" "clang/3.5.2 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS" "clang/3.6.1 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS" - "cuda/7.0.28 $CUDA_MODULE_LIST $CUDA_BUILD_LIST $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS" - "cuda/7.5.18 $CUDA_MODULE_LIST $CUDA_BUILD_LIST $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS" ) fi if [ -z "$ARCH_FLAG" ]; then - ARCH_FLAG="--arch=SNB,Kepler35" + ARCH_FLAG="--arch=SNB,Volta70" fi NUM_JOBS_TO_RUN_IN_PARALLEL=2 @@ -336,6 +383,8 @@ if [ "$PRINT_HELP" = "True" ]; then echo "--dry-run: Just print what would be executed" echo "--build-only: Just do builds, don't run anything" echo "--opt-flag=FLAG: Optimization flag (default: -O3)" + echo "--cxxflags-extra=FLAGS: Extra flags to be added to CXX_FLAGS" + echo "--ldflags-extra=FLAGS: Extra flags to be added to LD_FLAGS" echo "--arch=ARCHITECTURE: overwrite architecture flags" echo "--with-cuda-options=OPT: set KOKKOS_CUDA_OPTIONS" echo "--build-list=BUILD,BUILD,BUILD..." @@ -361,14 +410,14 @@ if [ "$PRINT_HELP" = "True" ]; then echo " Run all gcc tests" echo " % test_all_sandia gcc" echo "" - echo " Run all gcc/4.7.2 and all intel tests" - echo " % test_all_sandia gcc/4.7.2 intel" + echo " Run all gcc/4.8.4 and all intel tests" + echo " % test_all_sandia gcc/4.8.4 intel" echo "" echo " Run all tests in debug" echo " % test_all_sandia --debug" echo "" - echo " Run gcc/4.7.2 and only do OpenMP and OpenMP_Serial builds" - echo " % test_all_sandia gcc/4.7.2 --build-list=OpenMP,OpenMP_Serial" + echo " Run gcc/4.8.4 and only do OpenMP and OpenMP_Serial builds" + echo " % test_all_sandia gcc/4.8.4 --build-list=OpenMP,OpenMP_Serial" echo "" echo "If you want to kill the tests, do:" echo " hit ctrl-z" @@ -566,10 +615,15 @@ single_build_and_test() { if [[ "$build_type" = *debug* ]]; then local extra_args="$extra_args --debug" local cxxflags="-g $compiler_warning_flags" + local ldflags="-g" else local cxxflags="$OPT_FLAG $compiler_warning_flags" + local ldflags="${OPT_FLAG}" fi + local cxxflags="${cxxflags} ${CXX_FLAGS_EXTRA}" + local ldflags="${ldflags} ${LD_FLAGS_EXTRA}" + if [[ "$KOKKOS_CUDA_OPTIONS" != "" ]]; then local extra_args="$extra_args $KOKKOS_CUDA_OPTIONS" fi @@ -586,7 +640,7 @@ single_build_and_test() { run_cmd ls fake_problem >& ${desc}.configure.log || { report_and_log_test_result 1 $desc configure && return 0; } fi else - run_cmd ${KOKKOS_PATH}/generate_makefile.bash --with-devices=$build $ARCH_FLAG --compiler=$(which $compiler_exe) --cxxflags=\"$cxxflags\" $extra_args &>> ${desc}.configure.log || { report_and_log_test_result 1 ${desc} configure && return 0; } + run_cmd ${KOKKOS_PATH}/generate_makefile.bash --with-devices=$build $ARCH_FLAG --compiler=$(which $compiler_exe) --cxxflags=\"$cxxflags\" --ldflags=\"$ldflags\" $extra_args &>> ${desc}.configure.log || { report_and_log_test_result 1 ${desc} configure && return 0; } local -i build_start_time=$(date +%s) run_cmd make -j 32 build-test >& ${desc}.build.log || { report_and_log_test_result 1 ${desc} build && return 0; } local -i build_end_time=$(date +%s) @@ -684,17 +738,19 @@ wait_summarize_and_exit() { echo $passed_test $(cat $PASSED_DIR/$passed_test) done - echo "#######################################################" - echo "FAILED TESTS" - echo "#######################################################" - - local failed_test local -i rv=0 - for failed_test in $(\ls -1 $FAILED_DIR | sort) - do - echo $failed_test "("$(cat $FAILED_DIR/$failed_test)" failed)" - rv=$rv+1 - done + if [ "$(ls -A $FAILED_DIR)" ]; then + echo "#######################################################" + echo "FAILED TESTS" + echo "#######################################################" + + local failed_test + for failed_test in $(\ls -1 $FAILED_DIR | sort) + do + echo $failed_test "("$(cat $FAILED_DIR/$failed_test)" failed)" + rv=$rv+1 + done + fi exit $rv } diff --git a/lib/kokkos/containers/CMakeLists.txt b/lib/kokkos/containers/CMakeLists.txt index 894935fa01..c37aa3e3e2 100644 --- a/lib/kokkos/containers/CMakeLists.txt +++ b/lib/kokkos/containers/CMakeLists.txt @@ -2,7 +2,10 @@ TRIBITS_SUBPACKAGE(Containers) -ADD_SUBDIRECTORY(src) + +IF(KOKKOS_HAS_TRILINOS) + ADD_SUBDIRECTORY(src) +ENDIF() TRIBITS_ADD_TEST_DIRECTORIES(unit_tests) TRIBITS_ADD_TEST_DIRECTORIES(performance_tests) diff --git a/lib/kokkos/containers/performance_tests/CMakeLists.txt b/lib/kokkos/containers/performance_tests/CMakeLists.txt index 403ac746f6..1203a8bd81 100644 --- a/lib/kokkos/containers/performance_tests/CMakeLists.txt +++ b/lib/kokkos/containers/performance_tests/CMakeLists.txt @@ -3,6 +3,14 @@ INCLUDE_DIRECTORIES(${CMAKE_CURRENT_BINARY_DIR}) INCLUDE_DIRECTORIES(REQUIRED_DURING_INSTALLATION_TESTING ${CMAKE_CURRENT_SOURCE_DIR}) INCLUDE_DIRECTORIES(${CMAKE_CURRENT_SOURCE_DIR}/../src ) +IF(NOT KOKKOS_HAS_TRILINOS) + IF(KOKKOS_SEPARATE_LIBS) + set(TEST_LINK_TARGETS kokkoscore) + ELSE() + set(TEST_LINK_TARGETS kokkos) + ENDIF() +ENDIF() + SET(SOURCES TestMain.cpp TestCuda.cpp @@ -24,7 +32,7 @@ TRIBITS_ADD_EXECUTABLE( PerfTestExec SOURCES ${SOURCES} COMM serial mpi - TESTONLYLIBS kokkos_gtest + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} ) TRIBITS_ADD_TEST( diff --git a/lib/kokkos/containers/performance_tests/Makefile b/lib/kokkos/containers/performance_tests/Makefile index ec69363a17..ebed75ccd6 100644 --- a/lib/kokkos/containers/performance_tests/Makefile +++ b/lib/kokkos/containers/performance_tests/Makefile @@ -15,7 +15,8 @@ endif CXXFLAGS = -O3 LINK ?= $(CXX) -LDFLAGS ?= -lpthread +LDFLAGS ?= +override LDFLAGS += -lpthread include $(KOKKOS_PATH)/Makefile.kokkos @@ -30,6 +31,12 @@ ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) TEST_TARGETS += test-cuda endif +ifeq ($(KOKKOS_INTERNAL_USE_ROCM), 1) + OBJ_ROCM = TestROCm.o TestMain.o gtest-all.o + TARGETS += KokkosContainers_PerformanceTest_ROCm + TEST_TARGETS += test-rocm +endif + ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 1) OBJ_THREADS = TestThreads.o TestMain.o gtest-all.o TARGETS += KokkosContainers_PerformanceTest_Threads @@ -45,6 +52,9 @@ endif KokkosContainers_PerformanceTest_Cuda: $(OBJ_CUDA) $(KOKKOS_LINK_DEPENDS) $(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_CUDA) $(KOKKOS_LIBS) $(LIB) -o KokkosContainers_PerformanceTest_Cuda +KokkosContainers_PerformanceTest_ROCm: $(OBJ_ROCM) $(KOKKOS_LINK_DEPENDS) + $(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_ROCM) $(KOKKOS_LIBS) $(LIB) -o KokkosContainers_PerformanceTest_ROCm + KokkosContainers_PerformanceTest_Threads: $(OBJ_THREADS) $(KOKKOS_LINK_DEPENDS) $(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_THREADS) $(KOKKOS_LIBS) $(LIB) -o KokkosContainers_PerformanceTest_Threads @@ -54,6 +64,9 @@ KokkosContainers_PerformanceTest_OpenMP: $(OBJ_OPENMP) $(KOKKOS_LINK_DEPENDS) test-cuda: KokkosContainers_PerformanceTest_Cuda ./KokkosContainers_PerformanceTest_Cuda +test-rocm: KokkosContainers_PerformanceTest_ROCm + ./KokkosContainers_PerformanceTest_ROCm + test-threads: KokkosContainers_PerformanceTest_Threads ./KokkosContainers_PerformanceTest_Threads diff --git a/lib/kokkos/containers/performance_tests/TestCuda.cpp b/lib/kokkos/containers/performance_tests/TestCuda.cpp index 208387425f..682f3f52f7 100644 --- a/lib/kokkos/containers/performance_tests/TestCuda.cpp +++ b/lib/kokkos/containers/performance_tests/TestCuda.cpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER diff --git a/lib/kokkos/containers/performance_tests/TestDynRankView.hpp b/lib/kokkos/containers/performance_tests/TestDynRankView.hpp index 4c0ccb6b88..0d2fae32a3 100644 --- a/lib/kokkos/containers/performance_tests/TestDynRankView.hpp +++ b/lib/kokkos/containers/performance_tests/TestDynRankView.hpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER @@ -64,8 +64,8 @@ struct InitViewFunctor { KOKKOS_INLINE_FUNCTION void operator()(const int i) const { - for (unsigned j = 0; j < _inview.dimension(1); ++j) { - for (unsigned k = 0; k < _inview.dimension(2); ++k) { + for (unsigned j = 0; j < _inview.extent(1); ++j) { + for (unsigned k = 0; k < _inview.extent(2); ++k) { _inview(i,j,k) = i/2 -j*j + k/3; } } @@ -84,8 +84,8 @@ struct InitViewFunctor { KOKKOS_INLINE_FUNCTION void operator()(const int i) const { - for (unsigned j = 0; j < _inview.dimension(1); ++j) { - for (unsigned k = 0; k < _inview.dimension(2); ++k) { + for (unsigned j = 0; j < _inview.extent(1); ++j) { + for (unsigned k = 0; k < _inview.extent(2); ++k) { _outview(i) += _inview(i,j,k) ; } } @@ -104,8 +104,8 @@ struct InitStrideViewFunctor { KOKKOS_INLINE_FUNCTION void operator()(const int i) const { - for (unsigned j = 0; j < _inview.dimension(1); ++j) { - for (unsigned k = 0; k < _inview.dimension(2); ++k) { + for (unsigned j = 0; j < _inview.extent(1); ++j) { + for (unsigned k = 0; k < _inview.extent(2); ++k) { _inview(i,j,k) = i/2 -j*j + k/3; } } @@ -123,8 +123,8 @@ struct InitViewRank7Functor { KOKKOS_INLINE_FUNCTION void operator()(const int i) const { - for (unsigned j = 0; j < _inview.dimension(1); ++j) { - for (unsigned k = 0; k < _inview.dimension(2); ++k) { + for (unsigned j = 0; j < _inview.extent(1); ++j) { + for (unsigned k = 0; k < _inview.extent(2); ++k) { _inview(i,j,k,0,0,0,0) = i/2 -j*j + k/3; } } @@ -143,8 +143,8 @@ struct InitDynRankViewFunctor { KOKKOS_INLINE_FUNCTION void operator()(const int i) const { - for (unsigned j = 0; j < _inview.dimension(1); ++j) { - for (unsigned k = 0; k < _inview.dimension(2); ++k) { + for (unsigned j = 0; j < _inview.extent(1); ++j) { + for (unsigned k = 0; k < _inview.extent(2); ++k) { _inview(i,j,k) = i/2 -j*j + k/3; } } @@ -163,8 +163,8 @@ struct InitDynRankViewFunctor { KOKKOS_INLINE_FUNCTION void operator()(const int i) const { - for (unsigned j = 0; j < _inview.dimension(1); ++j) { - for (unsigned k = 0; k < _inview.dimension(2); ++k) { + for (unsigned j = 0; j < _inview.extent(1); ++j) { + for (unsigned k = 0; k < _inview.extent(2); ++k) { _outview(i) += _inview(i,j,k) ; } } @@ -180,8 +180,8 @@ void test_dynrankview_op_perf( const int par_size ) typedef DeviceType execution_space; typedef typename execution_space::size_type size_type; - const size_type dim2 = 90; - const size_type dim3 = 30; + const size_type dim_2 = 90; + const size_type dim_3 = 30; double elapsed_time_view = 0; double elapsed_time_compview = 0; @@ -191,7 +191,7 @@ void test_dynrankview_op_perf( const int par_size ) double elapsed_time_compdrview = 0; Kokkos::Timer timer; { - Kokkos::View testview("testview",par_size,dim2,dim3); + Kokkos::View testview("testview",par_size,dim_2,dim_3); typedef InitViewFunctor FunctorType; timer.reset(); @@ -220,7 +220,7 @@ void test_dynrankview_op_perf( const int par_size ) std::cout << " Strided View time (init only): " << elapsed_time_strideview << std::endl; } { - Kokkos::View testview("testview",par_size,dim2,dim3,1,1,1,1); + Kokkos::View testview("testview",par_size,dim_2,dim_3,1,1,1,1); typedef InitViewRank7Functor FunctorType; timer.reset(); @@ -231,7 +231,7 @@ void test_dynrankview_op_perf( const int par_size ) std::cout << " View Rank7 time (init only): " << elapsed_time_view_rank7 << std::endl; } { - Kokkos::DynRankView testdrview("testdrview",par_size,dim2,dim3); + Kokkos::DynRankView testdrview("testdrview",par_size,dim_2,dim_3); typedef InitDynRankViewFunctor FunctorType; timer.reset(); diff --git a/lib/kokkos/containers/performance_tests/TestGlobal2LocalIds.hpp b/lib/kokkos/containers/performance_tests/TestGlobal2LocalIds.hpp index 66f1fbf092..dcaca776be 100644 --- a/lib/kokkos/containers/performance_tests/TestGlobal2LocalIds.hpp +++ b/lib/kokkos/containers/performance_tests/TestGlobal2LocalIds.hpp @@ -34,7 +34,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER @@ -76,7 +76,7 @@ struct generate_ids generate_ids( local_id_view & ids) : local_2_global(ids) { - Kokkos::parallel_for(local_2_global.dimension_0(), *this); + Kokkos::parallel_for(local_2_global.extent(0), *this); } @@ -116,7 +116,7 @@ struct fill_map fill_map( global_id_view gIds, local_id_view lIds) : global_2_local(gIds) , local_2_global(lIds) { - Kokkos::parallel_for(local_2_global.dimension_0(), *this); + Kokkos::parallel_for(local_2_global.extent(0), *this); } KOKKOS_INLINE_FUNCTION @@ -143,7 +143,7 @@ struct find_test find_test( global_id_view gIds, local_id_view lIds, value_type & num_errors) : global_2_local(gIds) , local_2_global(lIds) { - Kokkos::parallel_reduce(local_2_global.dimension_0(), *this, num_errors); + Kokkos::parallel_reduce(local_2_global.extent(0), *this, num_errors); } KOKKOS_INLINE_FUNCTION diff --git a/lib/kokkos/containers/performance_tests/TestMain.cpp b/lib/kokkos/containers/performance_tests/TestMain.cpp index 1224af7cdb..217b01a57a 100644 --- a/lib/kokkos/containers/performance_tests/TestMain.cpp +++ b/lib/kokkos/containers/performance_tests/TestMain.cpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER diff --git a/lib/kokkos/containers/performance_tests/TestOpenMP.cpp b/lib/kokkos/containers/performance_tests/TestOpenMP.cpp index 6631184624..66d497552e 100644 --- a/lib/kokkos/containers/performance_tests/TestOpenMP.cpp +++ b/lib/kokkos/containers/performance_tests/TestOpenMP.cpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER @@ -54,6 +54,7 @@ #include #include +#include #include #include @@ -122,6 +123,18 @@ TEST_F( openmp, unordered_map_performance_far) Perf::run_performance_tests(base_file_name.str()); } +TEST_F( openmp, scatter_view) +{ + std::cout << "ScatterView data-duplicated test:\n"; + Perf::test_scatter_view(10, 1000 * 1000); +//std::cout << "ScatterView atomics test:\n"; +//Perf::test_scatter_view(10, 1000 * 1000); +} + } // namespace test #else void KOKKOS_CONTAINERS_PERFORMANCE_TESTS_TESTOPENMP_PREVENT_EMPTY_LINK_ERROR() {} diff --git a/lib/kokkos/containers/performance_tests/TestROCm.cpp b/lib/kokkos/containers/performance_tests/TestROCm.cpp new file mode 100644 index 0000000000..3cf9f3bd14 --- /dev/null +++ b/lib/kokkos/containers/performance_tests/TestROCm.cpp @@ -0,0 +1,113 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#if defined( KOKKOS_ENABLE_ROCM ) + +#include +#include +#include +#include +#include +#include + +#include + +#include + +#include + +#include + +#include + +#include + +namespace Performance { + +class rocm : public ::testing::Test { +protected: + static void SetUpTestCase() + { + std::cout << std::setprecision(5) << std::scientific; + Kokkos::HostSpace::execution_space::initialize(); + Kokkos::Experimental::ROCm::initialize( Kokkos::Experimental::ROCm::SelectDevice(0) ); + } + static void TearDownTestCase() + { + Kokkos::Experimental::ROCm::finalize(); + Kokkos::HostSpace::execution_space::finalize(); + } +}; +#if 0 +// issue 1089 +TEST_F( rocm, dynrankview_perf ) +{ + std::cout << "ROCm" << std::endl; + std::cout << " DynRankView vs View: Initialization Only " << std::endl; + test_dynrankview_op_perf( 40960 ); +} + +TEST_F( rocm, global_2_local) +{ + std::cout << "ROCm" << std::endl; + std::cout << "size, create, generate, fill, find" << std::endl; + for (unsigned i=Performance::begin_id_size; i<=Performance::end_id_size; i *= Performance::id_step) + test_global_to_local_ids(i); +} + +#endif +TEST_F( rocm, unordered_map_performance_near) +{ + Perf::run_performance_tests("rocm-near"); +} + +TEST_F( rocm, unordered_map_performance_far) +{ + Perf::run_performance_tests("rocm-far"); +} + +} +#else +void KOKKOS_CONTAINERS_PERFORMANCE_TESTS_TESTROCM_PREVENT_EMPTY_LINK_ERROR() {} +#endif /* #if defined( KOKKOS_ENABLE_ROCM ) */ diff --git a/lib/kokkos/containers/performance_tests/TestScatterView.hpp b/lib/kokkos/containers/performance_tests/TestScatterView.hpp new file mode 100644 index 0000000000..03129d2b09 --- /dev/null +++ b/lib/kokkos/containers/performance_tests/TestScatterView.hpp @@ -0,0 +1,113 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_TEST_SCATTER_VIEW_HPP +#define KOKKOS_TEST_SCATTER_VIEW_HPP + +#include +#include + +namespace Perf { + +template +void test_scatter_view(int m, int n) +{ + Kokkos::View original_view("original_view", n); + { + auto scatter_view = Kokkos::Experimental::create_scatter_view + < Kokkos::Experimental::ScatterSum + , duplication + , contribution + > (original_view); + Kokkos::Experimental::UniqueToken< + ExecSpace, Kokkos::Experimental::UniqueTokenScope::Global> + unique_token{ExecSpace()}; + //auto internal_view = scatter_view.internal_view; + auto policy = Kokkos::RangePolicy(0, n); + for (int foo = 0; foo < 5; ++foo) { + { + auto num_threads = unique_token.size(); + std::cout << "num_threads " << num_threads << '\n'; + Kokkos::View hand_coded_duplicate_view("hand_coded_duplicate", num_threads, n); + auto f2 = KOKKOS_LAMBDA(int i) { + auto thread_id = unique_token.acquire(); + for (int j = 0; j < 10; ++j) { + auto k = (i + j) % n; + hand_coded_duplicate_view(thread_id, k, 0) += 4.2; + hand_coded_duplicate_view(thread_id, k, 1) += 2.0; + hand_coded_duplicate_view(thread_id, k, 2) += 1.0; + } + }; + Kokkos::Timer timer; + timer.reset(); + for (int k = 0; k < m; ++k) { + Kokkos::parallel_for(policy, f2, "hand_coded_duplicate_scatter_view_test"); + } + auto t = timer.seconds(); + std::cout << "hand-coded test took " << t << " seconds\n"; + } + { + auto f = KOKKOS_LAMBDA(int i) { + auto scatter_access = scatter_view.access(); + for (int j = 0; j < 10; ++j) { + auto k = (i + j) % n; + scatter_access(k, 0) += 4.2; + scatter_access(k, 1) += 2.0; + scatter_access(k, 2) += 1.0; + } + }; + Kokkos::Timer timer; + timer.reset(); + for (int k = 0; k < m; ++k) { + Kokkos::parallel_for(policy, f, "scatter_view_test"); + } + auto t = timer.seconds(); + std::cout << "test took " << t << " seconds\n"; + } + } + } +} + +} + +#endif diff --git a/lib/kokkos/containers/performance_tests/TestThreads.cpp b/lib/kokkos/containers/performance_tests/TestThreads.cpp index a8910a3c72..a951a5ca56 100644 --- a/lib/kokkos/containers/performance_tests/TestThreads.cpp +++ b/lib/kokkos/containers/performance_tests/TestThreads.cpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER diff --git a/lib/kokkos/containers/performance_tests/TestUnorderedMapPerformance.hpp b/lib/kokkos/containers/performance_tests/TestUnorderedMapPerformance.hpp index 93a206c996..e8734b259d 100644 --- a/lib/kokkos/containers/performance_tests/TestUnorderedMapPerformance.hpp +++ b/lib/kokkos/containers/performance_tests/TestUnorderedMapPerformance.hpp @@ -34,7 +34,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER diff --git a/lib/kokkos/containers/src/CMakeLists.txt b/lib/kokkos/containers/src/CMakeLists.txt index da5a791530..e68fcad5e9 100644 --- a/lib/kokkos/containers/src/CMakeLists.txt +++ b/lib/kokkos/containers/src/CMakeLists.txt @@ -6,26 +6,42 @@ INCLUDE_DIRECTORIES(${CMAKE_CURRENT_SOURCE_DIR}) #----------------------------------------------------------------------------- -SET(HEADERS "") -SET(SOURCES "") - -SET(HEADERS_IMPL "") - -FILE(GLOB HEADERS *.hpp) -FILE(GLOB HEADERS_IMPL impl/*.hpp) -FILE(GLOB SOURCES impl/*.cpp) - SET(TRILINOS_INCDIR ${CMAKE_INSTALL_PREFIX}/${${PROJECT_NAME}_INSTALL_INCLUDE_DIR}) -INSTALL(FILES ${HEADERS_IMPL} DESTINATION ${TRILINOS_INCDIR}/impl/) +if(KOKKOS_LEGACY_TRIBITS) -TRIBITS_ADD_LIBRARY( - kokkoscontainers - HEADERS ${HEADERS} - NOINSTALLHEADERS ${HEADERS_IMPL} - SOURCES ${SOURCES} - DEPLIBS - ) + SET(HEADERS "") + SET(SOURCES "") + SET(HEADERS_IMPL "") + + FILE(GLOB HEADERS *.hpp) + FILE(GLOB HEADERS_IMPL impl/*.hpp) + FILE(GLOB SOURCES impl/*.cpp) + + INSTALL(FILES ${HEADERS_IMPL} DESTINATION ${TRILINOS_INCDIR}/impl/) + + TRIBITS_ADD_LIBRARY( + kokkoscontainers + HEADERS ${HEADERS} + NOINSTALLHEADERS ${HEADERS_IMPL} + SOURCES ${SOURCES} + DEPLIBS + ) + +else() + + INSTALL ( + DIRECTORY "${CMAKE_CURRENT_SOURCE_DIR}/" + DESTINATION ${TRILINOS_INCDIR} + FILES_MATCHING PATTERN "*.hpp" + ) + + TRIBITS_ADD_LIBRARY( + kokkoscontainers + SOURCES ${KOKKOS_CONTAINERS_SRCS} + DEPLIBS + ) + +endif() #----------------------------------------------------------------------------- - diff --git a/lib/kokkos/containers/src/Kokkos_Bitset.hpp b/lib/kokkos/containers/src/Kokkos_Bitset.hpp index 7714506e92..c48058d75d 100644 --- a/lib/kokkos/containers/src/Kokkos_Bitset.hpp +++ b/lib/kokkos/containers/src/Kokkos_Bitset.hpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER @@ -147,7 +147,7 @@ public: if (m_last_block_mask) { //clear the unused bits in the last block typedef Kokkos::Impl::DeepCopy< typename execution_space::memory_space, Kokkos::HostSpace > raw_deep_copy; - raw_deep_copy( m_blocks.ptr_on_device() + (m_blocks.dimension_0() -1u), &m_last_block_mask, sizeof(unsigned)); + raw_deep_copy( m_blocks.data() + (m_blocks.extent(0) -1u), &m_last_block_mask, sizeof(unsigned)); } } @@ -212,7 +212,7 @@ public: KOKKOS_FORCEINLINE_FUNCTION unsigned max_hint() const { - return m_blocks.dimension_0(); + return m_blocks.extent(0); } /// find a bit set to 1 near the hint @@ -221,10 +221,10 @@ public: KOKKOS_INLINE_FUNCTION Kokkos::pair find_any_set_near( unsigned hint , unsigned scan_direction = BIT_SCAN_FORWARD_MOVE_HINT_FORWARD ) const { - const unsigned block_idx = (hint >> block_shift) < m_blocks.dimension_0() ? (hint >> block_shift) : 0; + const unsigned block_idx = (hint >> block_shift) < m_blocks.extent(0) ? (hint >> block_shift) : 0; const unsigned offset = hint & block_mask; unsigned block = volatile_load(&m_blocks[ block_idx ]); - block = !m_last_block_mask || (block_idx < (m_blocks.dimension_0()-1)) ? block : block & m_last_block_mask ; + block = !m_last_block_mask || (block_idx < (m_blocks.extent(0)-1)) ? block : block & m_last_block_mask ; return find_any_helper(block_idx, offset, block, scan_direction); } @@ -238,7 +238,7 @@ public: const unsigned block_idx = hint >> block_shift; const unsigned offset = hint & block_mask; unsigned block = volatile_load(&m_blocks[ block_idx ]); - block = !m_last_block_mask || (block_idx < (m_blocks.dimension_0()-1) ) ? ~block : ~block & m_last_block_mask ; + block = !m_last_block_mask || (block_idx < (m_blocks.extent(0)-1) ) ? ~block : ~block & m_last_block_mask ; return find_any_helper(block_idx, offset, block, scan_direction); } @@ -281,8 +281,8 @@ private: unsigned update_hint( long long block_idx, unsigned offset, unsigned scan_direction ) const { block_idx += scan_direction & MOVE_HINT_BACKWARD ? -1 : 1; - block_idx = block_idx >= 0 ? block_idx : m_blocks.dimension_0() - 1; - block_idx = block_idx < static_cast(m_blocks.dimension_0()) ? block_idx : 0; + block_idx = block_idx >= 0 ? block_idx : m_blocks.extent(0) - 1; + block_idx = block_idx < static_cast(m_blocks.extent(0)) ? block_idx : 0; return static_cast(block_idx)*block_size + offset; } @@ -407,7 +407,7 @@ void deep_copy( Bitset & dst, Bitset const& src) } typedef Kokkos::Impl::DeepCopy< typename DstDevice::memory_space, typename SrcDevice::memory_space > raw_deep_copy; - raw_deep_copy(dst.m_blocks.ptr_on_device(), src.m_blocks.ptr_on_device(), sizeof(unsigned)*src.m_blocks.dimension_0()); + raw_deep_copy(dst.m_blocks.data(), src.m_blocks.data(), sizeof(unsigned)*src.m_blocks.extent(0)); } template @@ -418,7 +418,7 @@ void deep_copy( Bitset & dst, ConstBitset const& src) } typedef Kokkos::Impl::DeepCopy< typename DstDevice::memory_space, typename SrcDevice::memory_space > raw_deep_copy; - raw_deep_copy(dst.m_blocks.ptr_on_device(), src.m_blocks.ptr_on_device(), sizeof(unsigned)*src.m_blocks.dimension_0()); + raw_deep_copy(dst.m_blocks.data(), src.m_blocks.data(), sizeof(unsigned)*src.m_blocks.extent(0)); } template @@ -429,7 +429,7 @@ void deep_copy( ConstBitset & dst, ConstBitset const& src) } typedef Kokkos::Impl::DeepCopy< typename DstDevice::memory_space, typename SrcDevice::memory_space > raw_deep_copy; - raw_deep_copy(dst.m_blocks.ptr_on_device(), src.m_blocks.ptr_on_device(), sizeof(unsigned)*src.m_blocks.dimension_0()); + raw_deep_copy(dst.m_blocks.data(), src.m_blocks.data(), sizeof(unsigned)*src.m_blocks.extent(0)); } } // namespace Kokkos diff --git a/lib/kokkos/containers/src/Kokkos_DualView.hpp b/lib/kokkos/containers/src/Kokkos_DualView.hpp index 35cc8ec753..74fe4418f8 100644 --- a/lib/kokkos/containers/src/Kokkos_DualView.hpp +++ b/lib/kokkos/containers/src/Kokkos_DualView.hpp @@ -35,7 +35,7 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER @@ -262,14 +262,14 @@ public: modified_host (View ("DualView::modified_host")) { if ( int(d_view.rank) != int(h_view.rank) || - d_view.dimension_0() != h_view.dimension_0() || - d_view.dimension_1() != h_view.dimension_1() || - d_view.dimension_2() != h_view.dimension_2() || - d_view.dimension_3() != h_view.dimension_3() || - d_view.dimension_4() != h_view.dimension_4() || - d_view.dimension_5() != h_view.dimension_5() || - d_view.dimension_6() != h_view.dimension_6() || - d_view.dimension_7() != h_view.dimension_7() || + d_view.extent(0) != h_view.extent(0) || + d_view.extent(1) != h_view.extent(1) || + d_view.extent(2) != h_view.extent(2) || + d_view.extent(3) != h_view.extent(3) || + d_view.extent(4) != h_view.extent(4) || + d_view.extent(5) != h_view.extent(5) || + d_view.extent(6) != h_view.extent(6) || + d_view.extent(7) != h_view.extent(7) || d_view.stride_0() != h_view.stride_0() || d_view.stride_1() != h_view.stride_1() || d_view.stride_2() != h_view.stride_2() || @@ -503,6 +503,18 @@ public: /* Realloc on Device */ ::Kokkos::realloc(d_view,n0,n1,n2,n3,n4,n5,n6,n7); + + const bool sizeMismatch = ( h_view.extent(0) != n0 ) || + ( h_view.extent(1) != n1 ) || + ( h_view.extent(2) != n2 ) || + ( h_view.extent(3) != n3 ) || + ( h_view.extent(4) != n4 ) || + ( h_view.extent(5) != n5 ) || + ( h_view.extent(6) != n6 ) || + ( h_view.extent(7) != n7 ); + if ( sizeMismatch ) + ::Kokkos::resize(h_view,n0,n1,n2,n3,n4,n5,n6,n7); + t_host temp_view = create_mirror_view( d_view ); /* Remap on Host */ @@ -510,6 +522,8 @@ public: h_view = temp_view; + d_view = create_mirror_view( typename t_dev::execution_space(), h_view ); + /* Mark Host copy as modified */ modified_host() = modified_host()+1; } @@ -530,22 +544,34 @@ public: d_view.stride(stride_); } + template< typename iType > + KOKKOS_INLINE_FUNCTION constexpr + typename std::enable_if< std::is_integral::value , size_t >::type + extent( const iType & r ) const + { return d_view.extent(r); } + + template< typename iType > + KOKKOS_INLINE_FUNCTION constexpr + typename std::enable_if< std::is_integral::value , int >::type + extent_int( const iType & r ) const + { return static_cast(d_view.extent(r)); } + /* \brief return size of dimension 0 */ - size_t dimension_0() const {return d_view.dimension_0();} + size_t dimension_0() const {return d_view.extent(0);} /* \brief return size of dimension 1 */ - size_t dimension_1() const {return d_view.dimension_1();} + size_t dimension_1() const {return d_view.extent(1);} /* \brief return size of dimension 2 */ - size_t dimension_2() const {return d_view.dimension_2();} + size_t dimension_2() const {return d_view.extent(2);} /* \brief return size of dimension 3 */ - size_t dimension_3() const {return d_view.dimension_3();} + size_t dimension_3() const {return d_view.extent(3);} /* \brief return size of dimension 4 */ - size_t dimension_4() const {return d_view.dimension_4();} + size_t dimension_4() const {return d_view.extent(4);} /* \brief return size of dimension 5 */ - size_t dimension_5() const {return d_view.dimension_5();} + size_t dimension_5() const {return d_view.extent(5);} /* \brief return size of dimension 6 */ - size_t dimension_6() const {return d_view.dimension_6();} + size_t dimension_6() const {return d_view.extent(6);} /* \brief return size of dimension 7 */ - size_t dimension_7() const {return d_view.dimension_7();} + size_t dimension_7() const {return d_view.extent(7);} //@} }; diff --git a/lib/kokkos/containers/src/Kokkos_DynRankView.hpp b/lib/kokkos/containers/src/Kokkos_DynRankView.hpp index d22d6b865d..ccf53b3d50 100644 --- a/lib/kokkos/containers/src/Kokkos_DynRankView.hpp +++ b/lib/kokkos/containers/src/Kokkos_DynRankView.hpp @@ -35,16 +35,16 @@ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) // // ************************************************************************ //@HEADER */ /// \file Kokkos_DynRankView.hpp -/// \brief Declaration and definition of Kokkos::Experimental::DynRankView. +/// \brief Declaration and definition of Kokkos::DynRankView. /// -/// This header file declares and defines Kokkos::Experimental::DynRankView and its +/// This header file declares and defines Kokkos::DynRankView and its /// related nonmember functions. #ifndef KOKKOS_DYNRANKVIEW_HPP @@ -55,7 +55,6 @@ #include namespace Kokkos { -namespace Experimental { template< typename DataType , class ... Properties > class DynRankView; //forward declare @@ -156,7 +155,7 @@ struct DynRankDimTraits { // Extra overload to match that for specialize types template KOKKOS_INLINE_FUNCTION - static typename std::enable_if< (std::is_same::value || std::is_same::value || std::is_same::value) , typename Traits::array_layout >::type createLayout( const ViewCtorProp& prop, const typename Traits::array_layout& layout ) + static typename std::enable_if< (std::is_same::value || std::is_same::value || std::is_same::value) , typename Traits::array_layout >::type createLayout( const Kokkos::Impl::ViewCtorProp& prop, const typename Traits::array_layout& layout ) { return createLayout( layout ); } @@ -318,7 +317,6 @@ void dyn_rank_view_verify_operator_bounds struct ViewToDynRankViewTag {}; } // namespace Impl -} // namespace Experimental namespace Impl { @@ -348,7 +346,7 @@ class ViewMapping< DstTraits , SrcTraits , ) ) ) - ) , Kokkos::Experimental::Impl::ViewToDynRankViewTag >::type > + ) , Kokkos::Impl::ViewToDynRankViewTag >::type > { private: @@ -375,7 +373,7 @@ public: template < typename DT , typename ... DP , typename ST , typename ... SP > KOKKOS_INLINE_FUNCTION - static void assign( Kokkos::Experimental::DynRankView< DT , DP...> & dst , const Kokkos::View< ST , SP... > & src ) + static void assign( Kokkos::DynRankView< DT , DP...> & dst , const Kokkos::View< ST , SP... > & src ) { static_assert( is_assignable_value_type , "View assignment must have same value type or const = non-const" ); @@ -395,8 +393,6 @@ public: } //end Impl -namespace Experimental { - /* \class DynRankView * \brief Container that creates a Kokkos view with rank determined at runtime. * Essentially this is a rank 7 view @@ -415,7 +411,7 @@ namespace Experimental { template< class > struct is_dyn_rank_view : public std::false_type {}; template< class D, class ... P > -struct is_dyn_rank_view< Kokkos::Experimental::DynRankView > : public std::true_type {}; +struct is_dyn_rank_view< Kokkos::DynRankView > : public std::true_type {}; template< typename DataType , class ... Properties > @@ -425,7 +421,7 @@ class DynRankView : public ViewTraits< DataType , Properties ... > private: template < class , class ... > friend class DynRankView ; - template < class , class ... > friend class Impl::ViewMapping ; + template < class , class ... > friend class Kokkos::Impl::ViewMapping ; public: typedef ViewTraits< DataType , Properties ... > drvtraits ; @@ -437,7 +433,7 @@ public: private: typedef Kokkos::Impl::ViewMapping< traits , void > map_type ; - typedef Kokkos::Experimental::Impl::SharedAllocationTracker track_type ; + typedef Kokkos::Impl::SharedAllocationTracker track_type ; track_type m_track ; map_type m_map ; @@ -601,7 +597,7 @@ private: // rank of the calling operator - included as first argument in ARG #define KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( ARG ) \ DynRankView::template verify_space< Kokkos::Impl::ActiveExecutionMemorySpace >::check(); \ - Kokkos::Experimental::Impl::dyn_rank_view_verify_operator_bounds< typename traits::memory_space > ARG ; + Kokkos::Impl::dyn_rank_view_verify_operator_bounds< typename traits::memory_space > ARG ; #else @@ -778,6 +774,140 @@ public: return m_map.reference(i0,i1,i2,i3,i4,i5,i6); } + // Rank 0 + KOKKOS_INLINE_FUNCTION + reference_type access() const + { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (0 , this->rank(), m_track, m_map) ) + return implementation_map().reference(); + //return m_map.reference(0,0,0,0,0,0,0); + } + + // Rank 1 + // Rank 1 parenthesis + template< typename iType > + KOKKOS_INLINE_FUNCTION + typename std::enable_if< (std::is_same::value && std::is_integral::value), reference_type>::type + access(const iType & i0 ) const + { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (1 , this->rank(), m_track, m_map, i0) ) + return m_map.reference(i0); + } + + template< typename iType > + KOKKOS_INLINE_FUNCTION + typename std::enable_if< !(std::is_same::value && std::is_integral::value), reference_type>::type + access(const iType & i0 ) const + { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (1 , this->rank(), m_track, m_map, i0) ) + return m_map.reference(i0,0,0,0,0,0,0); + } + + // Rank 2 + template< typename iType0 , typename iType1 > + KOKKOS_INLINE_FUNCTION + typename std::enable_if< (std::is_same::value && std::is_integral::value && std::is_integral::value), reference_type>::type + access(const iType0 & i0 , const iType1 & i1 ) const + { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (2 , this->rank(), m_track, m_map, i0, i1) ) + return m_map.reference(i0,i1); + } + + template< typename iType0 , typename iType1 > + KOKKOS_INLINE_FUNCTION + typename std::enable_if< !(std::is_same::value && std::is_integral::value), reference_type>::type + access(const iType0 & i0 , const iType1 & i1 ) const + { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (2 , this->rank(), m_track, m_map, i0, i1) ) + return m_map.reference(i0,i1,0,0,0,0,0); + } + + // Rank 3 + template< typename iType0 , typename iType1 , typename iType2 > + KOKKOS_INLINE_FUNCTION + typename std::enable_if< (std::is_same::value && std::is_integral::value && std::is_integral::value && std::is_integral::value), reference_type>::type + access(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 ) const + { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (3 , this->rank(), m_track, m_map, i0, i1, i2) ) + return m_map.reference(i0,i1,i2); + } + + template< typename iType0 , typename iType1 , typename iType2 > + KOKKOS_INLINE_FUNCTION + typename std::enable_if< !(std::is_same::value && std::is_integral::value), reference_type>::type + access(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 ) const + { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (3 , this->rank(), m_track, m_map, i0, i1, i2) ) + return m_map.reference(i0,i1,i2,0,0,0,0); + } + + // Rank 4 + template< typename iType0 , typename iType1 , typename iType2 , typename iType3 > + KOKKOS_INLINE_FUNCTION + typename std::enable_if< (std::is_same::value && std::is_integral::value && std::is_integral::value && std::is_integral::value && std::is_integral::value), reference_type>::type + access(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 ) const + { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (4 , this->rank(), m_track, m_map, i0, i1, i2, i3) ) + return m_map.reference(i0,i1,i2,i3); + } + + template< typename iType0 , typename iType1 , typename iType2 , typename iType3 > + KOKKOS_INLINE_FUNCTION + typename std::enable_if< !(std::is_same::value && std::is_integral::value), reference_type>::type + access(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 ) const + { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (4 , this->rank(), m_track, m_map, i0, i1, i2, i3) ) + return m_map.reference(i0,i1,i2,i3,0,0,0); + } + + // Rank 5 + template< typename iType0 , typename iType1 , typename iType2 , typename iType3, typename iType4 > + KOKKOS_INLINE_FUNCTION + typename std::enable_if< (std::is_same::value && std::is_integral::value && std::is_integral::value && std::is_integral::value && std::is_integral::value && std::is_integral::value), reference_type>::type + access(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 , const iType4 & i4 ) const + { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (5 , this->rank(), m_track, m_map, i0, i1, i2, i3, i4) ) + return m_map.reference(i0,i1,i2,i3,i4); + } + + template< typename iType0 , typename iType1 , typename iType2 , typename iType3, typename iType4 > + KOKKOS_INLINE_FUNCTION + typename std::enable_if< !(std::is_same::value && std::is_integral::value), reference_type>::type + access(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 , const iType4 & i4 ) const + { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (5 , this->rank(), m_track, m_map, i0, i1, i2, i3, i4) ) + return m_map.reference(i0,i1,i2,i3,i4,0,0); + } + + // Rank 6 + template< typename iType0 , typename iType1 , typename iType2 , typename iType3, typename iType4 , typename iType5 > + KOKKOS_INLINE_FUNCTION + typename std::enable_if< (std::is_same::value && std::is_integral::value && std::is_integral::value && std::is_integral::value && std::is_integral::value && std::is_integral::value && std::is_integral::value), reference_type>::type + access(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 , const iType4 & i4 , const iType5 & i5 ) const + { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (6 , this->rank(), m_track, m_map, i0, i1, i2, i3, i4, i5) ) + return m_map.reference(i0,i1,i2,i3,i4,i5); + } + + template< typename iType0 , typename iType1 , typename iType2 , typename iType3, typename iType4 , typename iType5 > + KOKKOS_INLINE_FUNCTION + typename std::enable_if< !(std::is_same::value && std::is_integral::value), reference_type>::type + access(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 , const iType4 & i4 , const iType5 & i5 ) const + { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (6 , this->rank(), m_track, m_map, i0, i1, i2, i3, i4, i5) ) + return m_map.reference(i0,i1,i2,i3,i4,i5,0); + } + + // Rank 7 + template< typename iType0 , typename iType1 , typename iType2 , typename iType3, typename iType4 , typename iType5 , typename iType6 > + KOKKOS_INLINE_FUNCTION + typename std::enable_if< (std::is_integral::value && std::is_integral::value && std::is_integral::value && std::is_integral::value && std::is_integral::value && std::is_integral::value && std::is_integral::value), reference_type>::type + access(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 , const iType4 & i4 , const iType5 & i5 , const iType6 & i6 ) const + { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (7 , this->rank(), m_track, m_map, i0, i1, i2, i3, i4, i5, i6) ) + return m_map.reference(i0,i1,i2,i3,i4,i5,i6); + } + #undef KOKKOS_IMPL_VIEW_OPERATOR_VERIFY //---------------------------------------- @@ -830,7 +960,6 @@ public: return *this; } -// Experimental // Copy/Assign View to DynRankView template< class RT , class ... RP > KOKKOS_INLINE_FUNCTION @@ -840,7 +969,7 @@ public: , m_rank( rhs.Rank ) { typedef typename View::traits SrcTraits ; - typedef Kokkos::Impl::ViewMapping< traits , SrcTraits , Kokkos::Experimental::Impl::ViewToDynRankViewTag > Mapping ; + typedef Kokkos::Impl::ViewMapping< traits , SrcTraits , Kokkos::Impl::ViewToDynRankViewTag > Mapping ; static_assert( Mapping::is_assignable , "Incompatible DynRankView copy construction" ); Mapping::assign( *this , rhs ); } @@ -850,7 +979,7 @@ public: DynRankView & operator = ( const View & rhs ) { typedef typename View::traits SrcTraits ; - typedef Kokkos::Impl::ViewMapping< traits , SrcTraits , Kokkos::Experimental::Impl::ViewToDynRankViewTag > Mapping ; + typedef Kokkos::Impl::ViewMapping< traits , SrcTraits , Kokkos::Impl::ViewToDynRankViewTag > Mapping ; static_assert( Mapping::is_assignable , "Incompatible View to DynRankView copy assignment" ); Mapping::assign( *this , rhs ); return *this ; @@ -872,8 +1001,8 @@ public: // unused arg_layout dimensions must be set to ~size_t(0) so that rank deduction can properly take place template< class ... P > explicit inline - DynRankView( const Impl::ViewCtorProp< P ... > & arg_prop - , typename std::enable_if< ! Impl::ViewCtorProp< P... >::has_pointer + DynRankView( const Kokkos::Impl::ViewCtorProp< P ... > & arg_prop + , typename std::enable_if< ! Kokkos::Impl::ViewCtorProp< P... >::has_pointer , typename traits::array_layout >::type const & arg_layout ) @@ -882,11 +1011,11 @@ public: , m_rank( Impl::DynRankDimTraits::template computeRank< typename traits::array_layout, P...>(arg_prop, arg_layout) ) { // Append layout and spaces if not input - typedef Impl::ViewCtorProp< P ... > alloc_prop_input ; + typedef Kokkos::Impl::ViewCtorProp< P ... > alloc_prop_input ; // use 'std::integral_constant' for non-types // to avoid duplicate class error. - typedef Impl::ViewCtorProp + typedef Kokkos::Impl::ViewCtorProp < P ... , typename std::conditional < alloc_prop_input::has_label @@ -931,7 +1060,7 @@ public: #endif //------------------------------------------------------------ - Kokkos::Experimental::Impl::SharedAllocationRecord<> * + Kokkos::Impl::SharedAllocationRecord<> * record = m_map.allocate_shared( prop , Impl::DynRankDimTraits::template createLayout(arg_prop, arg_layout) ); //------------------------------------------------------------ @@ -950,8 +1079,8 @@ public: // Wrappers template< class ... P > explicit KOKKOS_INLINE_FUNCTION - DynRankView( const Impl::ViewCtorProp< P ... > & arg_prop - , typename std::enable_if< Impl::ViewCtorProp< P... >::has_pointer + DynRankView( const Kokkos::Impl::ViewCtorProp< P ... > & arg_prop + , typename std::enable_if< Kokkos::Impl::ViewCtorProp< P... >::has_pointer , typename traits::array_layout >::type const & arg_layout ) @@ -972,8 +1101,8 @@ public: // Simple dimension-only layout template< class ... P > explicit inline - DynRankView( const Impl::ViewCtorProp< P ... > & arg_prop - , typename std::enable_if< ! Impl::ViewCtorProp< P... >::has_pointer + DynRankView( const Kokkos::Impl::ViewCtorProp< P ... > & arg_prop + , typename std::enable_if< ! Kokkos::Impl::ViewCtorProp< P... >::has_pointer , size_t >::type const arg_N0 = ~size_t(0) , const size_t arg_N1 = ~size_t(0) @@ -992,8 +1121,8 @@ public: template< class ... P > explicit KOKKOS_INLINE_FUNCTION - DynRankView( const Impl::ViewCtorProp< P ... > & arg_prop - , typename std::enable_if< Impl::ViewCtorProp< P... >::has_pointer + DynRankView( const Kokkos::Impl::ViewCtorProp< P ... > & arg_prop + , typename std::enable_if< Kokkos::Impl::ViewCtorProp< P... >::has_pointer , size_t >::type const arg_N0 = ~size_t(0) , const size_t arg_N1 = ~size_t(0) @@ -1015,10 +1144,10 @@ public: explicit inline DynRankView( const Label & arg_label , typename std::enable_if< - Kokkos::Experimental::Impl::is_view_label

    LAMMPS Documentation

    +

    and

    +

    LAMMPS Developer Guide

    +

    LAMMPS_VERSION

    + + +This document is a developer guide to the LAMMPS molecular dynamics package, whose WWW site is at lammps.sandia.gov. It describes the internal structure and algorithms of the code. Sections will be added as we have time, and in response to requests from developers and users. + + +@section SCT_Lammps_source_files LAMMPS source files + +LAMMPS source files are in two directories of the distribution tarball. The src directory has the majority of them, all of which are C++ files (*.cpp and *.h). Many of these files are in the src directory itself. There are also dozens of "packages", which can be included or excluded when LAMMPS is built. See the doc/Section_start.html section of the manual for more information about packages, or type "make" from within the src directory, which lists package-related commands, such as "make package-status". The source files for each package are in an all-uppercase sub-directory of src, like src/MOLECULE or src/USER-CUDA. If the package is currently installed, copies of the package source files will also exist in the src directory itself. The src/STUBS sub-directory is not a package but contains a dummy version of the MPI library, used when building a serial version of the code. + +The lib directory also contains source code for external libraries, used by a few of the packages. Each sub-directory, like meam or gpu, contains the source files, some of which are in different languages such as Fortran. The files are compiled into libraries from within each sub-directory, e.g. performing a "make" in the lib/meam directory creates a libmeam.a file. These libraries are statically linked to during a LAMMPS build, if the corresponding package is installed. + +LAMMPS C++ source files almost always come in pairs, such as run.cpp and run.h. The pair of files defines a C++ class, the LAMMPS_NS::Run class in this case, which contains the code invoked by the run command in a LAMMPS input script. As this example illustrates, source file and class names often have a one-to-one correspondence with a command used in a LAMMPS input script. Some source files and classes do not have a corresponding input script command, e.g. force.cpp and the LAMMPS_NS::Force class. They are discussed in the next section. + + +@section SCT_Class_hierarchy_of_LAMMPS Class hierarchy of LAMMPS + +Though LAMMPS has a lot of source files and classes, its class hierarchy is quite simple, as outlined in figure @ref classes. Each boxed name refers to a class and has a pair of associated source files in lammps/src, e.g. memory.cpp and memory.h. More details on the class and its methods and data structures can be found by examining its *.h file. + +LAMMPS_NS::LAMMPS (src/lammps.cpp and src/lammps.h) is the top-level class for the entire code. It holds an "instance" of LAMMPS and can be instantiated one or more times by a calling code. For example, the file src/main.cpp simply instantiates one instance of LAMMPS and passes it the input script. + +The file src/library.cpp contains a C-style library interface to the LAMMPS_NS::LAMMPS class. See the lammps/couple and lammps/python directories for examples of simple programs that use LAMMPS through its library interface. A driver program can instantiate the LAMMPS_NS::LAMMPS class multiple times, e.g. to embed several atomistic simulation regions within a mesoscale or continuum simulation domain. + +There are a dozen or so top-level classes within the LAMMPS_NS::LAMMPS class that are visible everywhere in the code. They are shaded blue in figure @ref classes. Thus any class can refer to the y-coordinate of local atom "i" as atom@f$\rightarrow@f$x[i][1]. This visibility is enabled by a bit of cleverness in the LAMMPS_NS::Pointers class (see src/pointers.h) which every class inherits from. + +There are a handful of virtual parent classes in LAMMPS that define what LAMMPS calls "styles". They are shaded red in figure @ref classes. Each of these are parents of a number of child classes that implement the interface defined by the parent class. For example, the "fix style" has around 100 child classes. They are the possible fixes that can be specified by the fix command in an input script, e.g. fix nve, fix shake, fix ave/time, etc. The corresponding classes are LAMMPS_NS::Fix (for the parent class), LAMMPS_NS::FixNVE, LAMMPS_NS::FixShake, LAMMPS_NS::FixAveTime, etc. The source files for these classes are easy to identify in the src directory, since they begin with the word "fix", e,g, fix_nve.cpp, fix_shake.cpp, fix_ave_time.cpp, etc. + +The one exception is child class files for the "command" style. These implement specific commands in the input script that can be invoked before/after/between runs or which launch a simulation. Examples are the create_box, minimize, run, and velocity commands which encode the LAMMPS_NS::CreateBox, LAMMPS_NS::Minimize, LAMMPS_NS::Run, and LAMMPS_NS::Velocity classes. The corresponding files are create_box.cpp, minimize.cpp, run.cpp, and velocity.cpp. + +The list of command style files can be found by typing "grep COMMAND_CLASS *.h" from within the src directory, since that word in the header file identifies the class as an input script command. Similar words can be grepped to list files for the other LAMMPS styles. E.g. ATOM_CLASS, PAIR_CLASS, BOND_CLASS, REGION_CLASS, FIX_CLASS, COMPUTE_CLASS, DUMP_CLASS, etc. + +
    + +@anchor classes @image html classes.png "Class hierarchy within LAMMPS source code" + +@anchor classes @image latex classes.eps "Class hierarchy within LAMMPS source code" + +
    + +More details on individual classes in figure @ref classes are as +follows: + +- The LAMMPS_NS::Memory class handles allocation of all large vectors and arrays. + +- The LAMMPS_NS::Error class prints all error and warning messages. + +- The LAMMPS_NS::Universe class sets up partitions of processors so that multiple simulations can be run, each on a subset of the processors allocated for a run, e.g. by the mpirun command. + +- The LAMMPS_NS::Input class reads an input script, stores variables, and invokes stand-alone commands that are child classes of the LAMMPS_NS::Command class. + +- As discussed above, the LAMMPS_NS::Command class is a parent class for certain input script commands that perform a one-time operation before/after/between simulations or which invoke a simulation. They are instantiated from within the LAMMPS_NS::Input class, invoked, then immediately destructed. + +- The LAMMPS_NS::Finish class is instantiated to print statistics to the screen after a simulation is performed, by commands like run and minimize. + +- The LAMMPS_NS::Special class walks the bond topology of a molecular system to find 1st, 2nd, 3rd neighbors of each atom. It is invoked by several commands, like read_data, read_restart, and replicate. + +- The LAMMPS_NS::Atom class stores all per-atom arrays. More precisely, they are allocated and stored by the LAMMPS_NS::AtomVec class, and the LAMMPS_NS::Atom class simply stores a pointer to them. The LAMMPS_NS::AtomVec class is a parent class for atom styles, defined by the atom_style command. + +- The LAMMPS_NS::Update class holds an integrator and a minimizer. The LAMMPS_NS::Integrate class is a parent style for the Verlet and rRESPA time integrators, as defined by the run_style input command. The LAMMPS_NS::Min class is a parent style for various energy minimizers. + +- The LAMMPS_NS::Neighbor class builds and stores neighbor lists. The LAMMPS_NS::NeighList class stores a single list (for all atoms). The LAMMPS_NS::NeighRequest class is called by pair, fix, or compute styles when they need a particular kind of neighbor list. + +- The LAMMPS_NS::Comm class performs interprocessor communication, typically of ghost atom information. This usually involves MPI message exchanges with 6 neighboring processors in the 3d logical grid of processors mapped to the simulation box. Sometimes the LAMMPS_NS::Irregular class is used, when atoms may migrate to arbitrary processors. + +- The LAMMPS_NS::Domain class stores the simulation box geometry, as well as the geometric LAMMPS_NS::Region and any user definition of a LAMMPS_NS::Lattice. The latter are defined by region and lattice commands in an input script. + +- The LAMMPS_NS::Force class computes various forces between atoms. The LAMMPS_NS::Pair parent class is for non-bonded or pair-wise forces, which in LAMMPS lingo includes many-body forces such as the Tersoff 3-body potential. The LAMMPS_NS::Bond, LAMMPS_NS::Angle, LAMMPS_NS::Dihedral, LAMMPS_NS::Improper parent classes are styles for bonded interactions within a static molecular topology. The LAMMPS_NS::KSpace parent class is for computing long-range Coulombic interactions. One of its child classes, LAMMPS_NS::PPPM, uses the LAMMPS_NS::FFT3d and LAMMPS_NS::Remap classes to communicate grid-based information with neighboring processors. + +- The LAMMPS_NS::Modify class stores lists of LAMMPS_NS::Fix and LAMMPS_NS::Compute classes, both of which are parent styles. + +- The LAMMPS_NS::Group class manipulates groups that atoms are assigned to via the group command. It also computes various attributes of groups of atoms. + +- The LAMMPS_NS::Output class is used to generate 3 kinds of output from a LAMMPS simulation: thermodynamic information printed to the screen and log file, dump file snapshots, and restart files. These correspond to the LAMMPS_NS::Thermo, LAMMPS_NS::Dump, and LAMMPS_NS::WriteRestart classes respectively. The LAMMPS_NS::Dump class is a parent style. + +- The LAMMPS_NS::Timer class logs MPI timing information, output at the end of a run. + + +@section SCT_How_a_timestep_works How a timestep works + +The first and most fundamental operation within LAMMPS to understand is how a timestep is structured. Timestepping is performed by the LAMMPS_NS::Integrate class within the LAMMPS_NS::Update class. Since LAMMPS_NS::Integrate is a parent class, corresponding to the run_style input script command, it has child classes. In this section, the timestep implemented by the LAMMPS_NS::Verlet child class is described. A similar timestep is implemented by the LAMMPS_NS::Respa child class, for the rRESPA hierarchical timestepping method. The LAMMPS_NS::Min parent class performs energy minimization, so does not perform a literal timestep. But it has logic similar to what is described here, to compute forces and invoke fixes at each iteration of a minimization. Differences between time integration and minimization are highlighted at the end of this section. + +The LAMMPS_NS::Verlet class is encoded in the src/verlet.cpp and verlet.h files. It implements the velocity-Verlet timestepping algorithm. The workhorse method is LAMMPS_NS::Verlet::run(), but first we highlight several other methods in the class. + +- The LAMMPS_NS::Verlet::init() method is called at the beginning of each dynamics run. It simply sets some internal flags, based on user settings in other parts of the code. + +- The LAMMPS_NS::Verlet::setup() or LAMMPS_NS::Verlet::setup_minimal() methods are also called before each run. The velocity-Verlet method requires current forces be calculated before the first timestep, so these routines compute forces due to all atomic interactions, using the same logic that appears in the timestepping described next. A few fixes are also invoked, using the mechanism described in the next section. Various counters are also initialized before the run begins. The LAMMPS_NS::Verlet::setup_minimal() method is a variant that has a flag for performing less setup. This is used when runs are continued and information from the previous run is still valid. For example, if repeated short LAMMPS runs are being invoked, interleaved by other commands, via the "pre no" and "every" options of the run command, the LAMMPS_NS::Verlet::setup_minimal() method is used. + +- The LAMMPS_NS::Verlet::force_clear() method initializes force and other arrays to zero before each timestep, so that forces (torques, etc) can be accumulated. + +Now for the LAMMPS_NS::Verlet::run() method. Its structure in hi-level pseudo code is shown in figure @ref Verlet. In the actual code in src/verlet.cpp some of these operations are conditionally invoked. + + +@verbatim + +loop over N timesteps: + ev_set() + + fix->initial_integrate() + fix->post_integrate() + + nflag = neighbor->decide() + if nflag: + fix->pre_exchange() + domain->pbc() + domain->reset_box() + comm->setup() + neighbor->setup_bins() + comm->exchange() + comm->borders() + fix->pre_neighbor() + neighbor->build() + else + comm->forward_comm() + + force_clear() + fix->pre_force() + + pair->compute() + bond->compute() + angle->compute() + dihedral->compute() + improper->compute() + kspace->compute() + + comm->reverse_comm() + + fix->post_force() + fix->final_integrate() + fix->end_of_step() + + if any output on this step: output->write() + +@endverbatim + +@anchor Verlet
    **Pseudo-code for the Verlet::run() method**
    + + +The LAMMPS_NS::Integrate::ev_set() method (in the parent LAMMPS_NS::Integrate class), sets two flags LAMMPS_NS::Integrate::eflag and LAMMPS_NS::Integrate::vflag for energy and virial computation. Each flag encodes whether global and/or per-atom energy and virial should be calculated on this timestep, because some fix or variable or output will need it. These flags are passed to the various methods that compute particle interactions, so that they can skip the extra calculations if the energy and virial are not needed. See the comments with the LAMMPS_NS::Integrate::ev_set() method which document the flag values. + +At various points of the timestep, fixes are invoked, e.g. fix@f$\rightarrow@f$initial_integrate(). In the code, this is actually done via the LAMMPS_NS::Modify class which stores all the Fix objects and lists of which should be invoked at what point in the timestep. Fixes are the LAMMPS mechanism for tailoring the operations of a timestep for a particular simulation. As described elsewhere (unwritten section), each fix has one or more methods, each of which is invoked at a specific stage of the timestep, as in figure @ref Verlet. All the fixes defined in an input script with an LAMMPS_NS::Fix::initial_integrate() method are invoked at the beginning of each timestep. The fix commands fix nve, fix nvt and fix npt are examples, since they perform the start-of-timestep velocity-Verlet integration to update velocities by a half-step, and coordinates by a full step. The LAMMPS_NS::Fix::post_integrate() method is next. Only a few fixes use this, e.g. to reflect particles off box boundaries in the LAMMPS_NS::FixWallReflect class. + +The LAMMPS_NS::Neighbor::decide() method in the Neighbor class determines whether neighbor lists need to be rebuilt on the current timestep. If not, coordinates of ghost atoms are acquired by each processor via the LAMMPS_NS::Comm::forward_comm() method of the LAMMPS_NS::Comm class. If neighbor lists need to be built, several operations within the inner if clause of figure @ref Verlet are first invoked. The LAMMPS_NS::Fix::pre_exchange() method of any defined fixes is invoked first. Typically this inserts or deletes particles from the system. + +Periodic boundary conditions are then applied by the LAMMPS_NS::Domain class via its LAMMPS_NS::Domain::pbc() method to remap particles that have moved outside the simulation box back into the box. Note that this is not done every timestep. but only when neighbor lists are rebuilt. This is so that each processor’s sub-domain will have consistent (nearby) atom coordinates for its owned and ghost atoms. It is also why dumped atom coordinates can be slightly outside the simulation box. + +The box boundaries are then reset (if needed) via the LAMMPS_NS::Domain::reset_box() method of the Domain class, e.g. if box boundaries are shrink-wrapped to current particle coordinates. A change in the box size or shape requires internal information for communicating ghost atoms (LAMMPS_NS::Comm class) and neighbor list bins (LAMMPS_NS::Neighbor class) be updated. The LAMMPS_NS::Comm::setup() method of the LAMMPS_NS::Comm class and LAMMPS_NS::Neighbor::setup_bins() method of the LAMMPS_NS::Neighbor class perform the update. + +The code is now ready to migrate atoms that have left a processor’s geometric sub-domain to new processors. The LAMMPS_NS::Comm::exchange() method of the LAMMPS_NS::Comm class performs this operation. The LAMMPS_NS::Comm::borders() method of the LAMMPS_NS::Comm class then identifies ghost atoms surrounding each processor’s sub-domain and communicates ghost atom information to neighboring processors. It does this by looping over all the atoms owned by a processor to make lists of those to send to each neighbor processor. On subsequent timesteps, the lists are used by the LAMMPS_NS::Comm::forward_comm() method. + +Fixes with a LAMMPS_NS::Fix::pre_neighbor() method are then called. These typically re-build some data structure stored by the fix that depends on the current atoms owned by each processor. + +Now that each processor has a current list of its owned and ghost atoms, LAMMPS is ready to rebuild neighbor lists via the LAMMPS_NS::Neighbor::build() method of the LAMMPS_NS::Neighbor class. This is typically done by binning all owned and ghost atoms, and scanning a stencil of bins around each owned atom’s bin to make a Verlet list of neighboring atoms within the force cutoff plus neighbor skin distance. + +In the next portion of the timestep, all interaction forces between particles are computed, after zeroing the per-atom force vector via the LAMMPS_NS::Verlet::force_clear() method. If the newton flag is set to "on" by the newton command, forces on both owned and ghost atoms are calculated. + +Pairwise forces are calculated first, which enables the global virial (if requested) to be calculated cheaply (at the end of the LAMMPS_NS::Pair::compute() method), by a dot product of atom coordinates and forces. By including owned and ghost atoms in the dot product, the effect of periodic boundary conditions is correctly accounted for. Molecular topology interactions (bonds, angles, dihedrals, impropers) are calculated next. The final contribution is from long-range Coulombic interactions, invoked by the LAMMPS_NS::KSpace class. + +If the newton flag is on, forces on ghost atoms are communicated and summed back to their corresponding owned atoms. The LAMMPS_NS::Comm::reverse_comm() method of the LAMMPS_NS::Comm class performs this operation, which is essentially the inverse operation of sending copies of owned atom coordinates to other processor’s ghost atoms. + +At this point in the timestep, the total force on each atom is known. Additional force constraints (external forces, SHAKE, etc) are applied by Fixes that have a LAMMPS_NS::Fix::post_force() method. The second half of the velocity-Verlet integration is then performed (another half-step update of the velocities) via fixes like fix nve, fix nvt and fix npt. + +At the end of the timestep, fixes that define an LAMMPS_NS::Fix::end_of_step() method are invoked. These typically perform a diagnostic calculation, e.g. the fix ave/time and fix ave/spatial fixes. + +The final operation of the timestep is to perform any requested output, via the LAMMPS_NS::Output::write() method of the LAMMPS_NS::Output class. There are 3 kinds of LAMMPS output: + +- thermodynamic output to the screen and log file, +- snapshots of atom data to a dump file, and +- restart files. + +See the thermo_style, dump, and restart commands for more details. + +The iteration performed by an energy minimization is similar to the dynamics timestep of figure @ref Verlet. Forces are computed, neighbor lists are built as needed, atoms migrate to new processors, and atom coordinates and forces are communicated to neighboring processors. The only difference is what LAMMPS_NS::Fix class operations are invoked when. Only a subset of LAMMPS fixes are useful during energy minimization, as explained in their individual doc pages. The relevant LAMMPS_NS::Fix class methods are LAMMPS_NS::Fix::min_pre_exchange(), LAMMPS_NS::Fix::min_pre_force(), and LAMMPS_NS::Fix::min_post_force(). Each is invoked at the appropriate place within the minimization iteration. For example, the LAMMPS_NS::Fix::min_post_force() method is analogous to the LAMMPS_NS::Fix::post_force() method for dynamics; it is used to alter or constrain forces on each atom, which affects the minimization procedure. + + +@section SCT_Extending_LAMMPS Extending LAMMPS + +The Section_modify.html file in the doc directory of the LAMMPS distribution gives an overview of how LAMMPS can be extended by writing new classes that derive from existing parent classes in LAMMPS. + + +@subsection SST_New_fixes New fixes + +(this section has been provided by Kirill Lykov) + +Here, some specific coding details are provided for writing a new fix. + +Writing fixes is a flexible way of extending LAMMPS. Users can implement many things using fixes: + +- changing particles attributes (positions, velocities, forces, etc.). Example: LAMMPS_NS::FixFreeze. + +- reading/writing data. Example: LAMMPS_NS::FixReadRestart. + +- implementing boundary conditions. Example: LAMMPS_NS::FixWall. + +- saving information about particles for future use (previous positions, for instance). Example: LAMMPS_NS::FixStoreState. + +All fixes are derived from class LAMMPS_NS::Fix and must have constructor with the signature: + +@verbatim + +FixMine(class LAMMPS *, int, char **) + +@endverbatim + +Every fix must be registered in LAMMPS by writing the following lines of code in the header before include guards: + +@verbatim + +#ifdef FIX_CLASS +FixStyle(your/fix/name,FixMine) +#else + +@endverbatim + +Where `your/fix/name` is a name of your fix in the script and `FixMine` is the name of the class. This code allows LAMMPS to find your fix when it parses input script. In addition, your fix header must be included in the file style_fix.h. In case if you use LAMMPS make, this file is generated automatically - all files starting with prefix `fix_` are included, so call your header the same way. Otherwise, don’t forget to add your include into style_fix.h. + +Let’s write a simple fix which will print average velocity at the end of each timestep. First of all, implement a constructor: + +@verbatim + +FixPrintVel::FixPrintVel(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) +{ + + if (narg < 4) + error->all(FLERR,"Illegal fix print command"); + + nevery = atoi(arg[3]); + + if (nevery <= 0) + error->all(FLERR,"Illegal fix print command"); +} + +@endverbatim + +In the constructor you should parse your fix arguments which are specified in the script. All fixes have pretty the same syntax: + +@verbatim + +fix [fix_identifier] [group_name] [fix_name] [fix_arguments]. + +@endverbatim + +The first 3 parameters are parsed by Fix class constructor, while `[fix_arguments]` should be parsed by you. In our case, we need to specify how often we want to print an average velocity. For instance, once in 50 timesteps: `fix 1 print/vel 50`. There is a special variable in Fix class called nevery which specifies how often the method `end_of_step()` is called. Thus all we need to do is just set it up. + +The next method we need to implement is `setmask()`: + +@verbatim + +int FixPrintVel::setmask() +{ + int mask = 0; + mask |= FixConst::END_OF_STEP; + return mask; +} + +@endverbatim + +Here user specifies which methods of your fix should be called during the execution. For instance, `END_OF_STEP` corresponds to the LAMMPS_NS::Fix::end_of_step() method. Overall, there are 8 most important methods that are called in predefined order during the execution of the Verlet algorithm as was mentioned in Section 3: + +- LAMMPS_NS::Fix::initial_integrate() + +- LAMMPS_NS::Fix::post_integrate() + +- LAMMPS_NS::Fix::pre_exchange() + +- LAMMPS_NS::Fix::pre_neighbor() + +- LAMMPS_NS::Fix::pre_force() + +- LAMMPS_NS::Fix::post_force() + +- LAMMPS_NS::Fix::final_integrate() + +- LAMMPS_NS::Fix::end_of_step() + +The fix developer must understand when he wants to execute his code. In case if we want to write `FixPrintVel`, we need only LAMMPS_NS::Fix::end_of_step(): + +@verbatim + +void FixPrintVel::end_of_step() +{ + // for add3, scale3 + using namespace MathExtra; + + double** v = atom->v; + int nlocal = atom->nlocal; + double localAvgVel[4]; // 4th element for particles count + memset(localAvgVel, 0, 4 * sizeof(double)); + for (int particleInd = 0; particleInd < nlocal; ++particleInd) { + add3(localAvgVel, v[particleInd], localAvgVel); + } + localAvgVel[3] = nlocal; + double globalAvgVel[4]; + memset(globalAvgVel, 0, 4 * sizeof(double)); + MPI_Allreduce(localAvgVel, globalAvgVel, 4, MPI_DOUBLE, MPI_SUM, world); + scale3(1.0 / globalAvgVel[3], globalAvgVel); + if (comm->me == 0) { + printf("%e, %e, %e\n", globalAvgVel[0], globalAvgVel[1], globalAvgVel[2]); + } +} + +@endverbatim + + +In the code above, we use MathExtra routines defined in math_extra.h. There are bunch of math functions to work with arrays of doubles as with math vectors. + +In this code we use an instance of LAMMPS_NS::Atom class. This object is stored in the LAMMPS_NS::Pointers class (see pointers.h). This object contains all global information about the simulation system. Data from LAMMPS_NS::Pointers class available to all classes inherited from it using protected inheritance. Hence when you write you own class, which is going to use LAMMPS data, don’t forget to inherit from the class LAMMPS_NS::Pointers. When writing fixes we inherit from class LAMMPS_NS::Fix which is inherited from LAMMPS_NS::Pointers so there is no need to inherit from it directly. + +The code above computes average velocity for all particles in the simulation. Yet you have one unused parameter in fix call from the script - `[group_name]`. This parameter specifies the group of atoms used in the fix. So we should compute average for all particles in the simulation if `group_name == all`, but it can be any group. The group information is specified by groupbit which is defined in class LAMMPS_NS::Fix: + +@verbatim + +for (int particleInd = 0; particleInd < nlocal; ++particleInd) { + if (atom->mask[particleInd] & groupbit) { + // Do all job here + } + } + +@endverbatim + +Class LAMMPS_NS::Atom encapsulates atoms positions, velocities, forces, etc. The user can access them using particle index. Note, that particle indexes are usually changed every timestep because of sorting. + +Lets consider another LAMMPS_NS::Fix example. We want to have a fix which stores atoms position from previous time step in your fix. The local atoms indexes will not be valid on the next iteration. In order to handle this situation there are several methods which should be implemented: + +- LAMMPS_NS::Fix::memory_usage() `/double memory_usage(void)/` - return how much memory fix uses + +- LAMMPS_NS::Fix::grow_arrays() `/void grow_arrays(int)/` - do reallocation of the per particle arrays in your fix + +- LAMMPS_NS::Fix::copy_arrays() `/void copy_arrays(int i, int j)/` - copy i-th per-particle information to j-th. Used when atoms sorting is performed + +- LAMMPS_NS::Fix::set_arrays() `/void set_arrays(int i)/` - sets i-th particle related information to zero + +Note, that if your class implements these methods, it must call add calls of LAMMPS_NS::Atom::add_callback and LAMMPS_NS::Atom::delete_callback to constructor and destructor: + +@verbatim + +FixSavePos::FixSavePos(LAMMPS *lmp, int narg, char **arg) +{ + //... + atom->add_callback(0); +} + +FixSavePos::~FixSavePos() +{ + atom->delete_callback(id, 0); +} + +@endverbatim + +Since we want to store positions of atoms from previous timestep, we +need to add `double** x` to the header file. Than add allocation code to +constructor: + +@verbatim + +memory->create(this->x, atom->nmax, 3, "FixSavePos:x"); . + +@endverbatim + +Free memory at destructor: + +@verbatim + +memory->destroy(x); + +@endverbatim + +Finally, implement mentioned methods: + +@verbatim + +double FixSavePos::memory_usage() +{ + int nmax = atom->nmax; + double bytes = 0.0; + bytes += nmax * 3 * sizeof(double); + return bytes; +} + +void FixSavePos::grow_arrays(int nmax) +{ + memory->grow(this->x, nmax, 3, "FixSavePos:x"); +} + +void FixSavePos::copy_arrays(int i, int j) +{ + memcpy(this->x[j], this->x[i], sizeof(double) * 3); +} + +void FixSavePos::set_arrays(int i) +{ + memset(this->x[i], 0, sizeof(double) * 3); +} + +int FixSavePos::pack_exchange(int i, double *buf) +{ + int m = 0; + buf[m++] = x[i][0]; + buf[m++] = x[i][1]; + buf[m++] = x[i][2]; + + return m; +} + +int FixSavePos::unpack_exchange(int nlocal, double *buf) +{ + int m = 0; + x[nlocal][0] = buf[m++]; + x[nlocal][1] = buf[m++]; + x[nlocal][2] = buf[m++]; + + return m; +} + +@endverbatim + +Now, a little bit about memory allocation. We used LAMMPS_NS::Memory class which is just a bunch of template functions for allocating 1D and 2D arrays. So you need to add include memory.h to have access to them. + +Finally, if you need to write or read some global information used in your fix to of from a restart file, you might do it by setting flag + +@verbatim + +restart_global = 1 + +@endverbatim + +in the constructor and implementing methods LAMMPS_NS::Fix::write_restart() `/void write_restart(FILE *fp)/` and LAMMPS_NS::Fix::restart() `/void restart(char *buf)/`. + + +@subsection SST_New_commands New commands + +New commands can be added to LAMMPS input scripts by adding new classes that have a “command†method. For example, the create_atoms, read_data, velocity and run commands are all implemented in this fashion. When such a command is encountered in the LAMMPS input script, LAMMPS simply creates a class with the corresponding name, invokes the “command†method of the class, and passes it the arguments from the input script. The command method can perform whatever operations it wishes on LAMMPS data structures. + + +@subsection SST_New_computes New computes + +Classes that compute scalar and vector quantities like temperature and the pressure tensor, as well as classes that compute per-atom quantities like kinetic energy and the centro-symmetry parameter are derived from the LAMMPS_NS::Compute class. New styles can be created to add new calculations to LAMMPS. Compute_temp.cpp is a simple example of computing a scalar temperature. + + +@subsection SST_New_pair_styles New pair styles + +Classes that compute pairwise interactions are derived from the LAMMPS_NS::Pair class. In LAMMPS, pairwise calculation include manybody potentials such as EAM or Tersoff where particles interact without a static bond topology. New styles can be created to add new pair potentials to LAMMPS. + + +@subsection SST_New_bonds_angles_dihedrals_impropers New bonds, angles, dihedrals and impropers + +Classes that compute molecular interactions are derived from the LAMMPS_NS::Bond, LAMMPS_NS::Angle, LAMMPS_NS::Dihedral, and LAMMPS_NS::Improper classes. New styles can be created to add new potentials to LAMMPS. + +*/ diff --git a/tools/doxygen/Doxyfile.lammps b/tools/doxygen/Doxyfile.lammps new file mode 100644 index 0000000000..f872541857 --- /dev/null +++ b/tools/doxygen/Doxyfile.lammps @@ -0,0 +1,2557 @@ +# Doxyfile 1.8.15 + +# This file describes the settings to be used by the documentation system +# doxygen (www.doxygen.org) for a project. +# +# All text after a double hash (##) is considered a comment and is placed in +# front of the TAG it is preceding. +# +# All text after a single hash (#) is considered a comment and will be ignored. +# The format is: +# TAG = value [value, ...] +# For lists, items can also be appended using: +# TAG += value [value, ...] +# Values that contain spaces should be placed between quotes (\" \"). + +#--------------------------------------------------------------------------- +# Project related configuration options +#--------------------------------------------------------------------------- + +# This tag specifies the encoding used for all characters in the config file +# that follow. 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Set this +# tag to YES if you prefer the old behavior instead. +# +# Note that setting this tag to YES also means that rational rose comments are +# not recognized any more. +# The default value is: NO. + +MULTILINE_CPP_IS_BRIEF = NO + +# If the INHERIT_DOCS tag is set to YES then an undocumented member inherits the +# documentation from any documented member that it re-implements. +# The default value is: YES. + +INHERIT_DOCS = YES + +# If the SEPARATE_MEMBER_PAGES tag is set to YES then doxygen will produce a new +# page for each member. If set to NO, the documentation of a member will be part +# of the file/class/namespace that contains it. +# The default value is: NO. + +SEPARATE_MEMBER_PAGES = NO + +# The TAB_SIZE tag can be used to set the number of spaces in a tab. Doxygen +# uses this value to replace tabs by spaces in code fragments. +# Minimum value: 1, maximum value: 16, default value: 4. + +TAB_SIZE = 4 + +# This tag can be used to specify a number of aliases that act as commands in +# the documentation. An alias has the form: +# name=value +# For example adding +# "sideeffect=@par Side Effects:\n" +# will allow you to put the command \sideeffect (or @sideeffect) in the +# documentation, which will result in a user-defined paragraph with heading +# "Side Effects:". You can put \n's in the value part of an alias to insert +# newlines (in the resulting output). You can put ^^ in the value part of an +# alias to insert a newline as if a physical newline was in the original file. + +ALIASES = + +# This tag can be used to specify a number of word-keyword mappings (TCL only). +# A mapping has the form "name=value". For example adding "class=itcl::class" +# will allow you to use the command class in the itcl::class meaning. + +TCL_SUBST = + +# Set the OPTIMIZE_OUTPUT_FOR_C tag to YES if your project consists of C sources +# only. Doxygen will then generate output that is more tailored for C. For +# instance, some of the names that are used will be different. The list of all +# members will be omitted, etc. +# The default value is: NO. + +OPTIMIZE_OUTPUT_FOR_C = YES + +# Set the OPTIMIZE_OUTPUT_JAVA tag to YES if your project consists of Java or +# Python sources only. Doxygen will then generate output that is more tailored +# for that language. For instance, namespaces will be presented as packages, +# qualified scopes will look different, etc. +# The default value is: NO. + +OPTIMIZE_OUTPUT_JAVA = NO + +# Set the OPTIMIZE_FOR_FORTRAN tag to YES if your project consists of Fortran +# sources. Doxygen will then generate output that is tailored for Fortran. +# The default value is: NO. + +OPTIMIZE_FOR_FORTRAN = NO + +# Set the OPTIMIZE_OUTPUT_VHDL tag to YES if your project consists of VHDL +# sources. Doxygen will then generate output that is tailored for VHDL. +# The default value is: NO. + +OPTIMIZE_OUTPUT_VHDL = NO + +# Doxygen selects the parser to use depending on the extension of the files it +# parses. With this tag you can assign which parser to use for a given +# extension. Doxygen has a built-in mapping, but you can override or extend it +# using this tag. The format is ext=language, where ext is a file extension, and +# language is one of the parsers supported by doxygen: IDL, Java, Javascript, +# C#, C, C++, D, PHP, Objective-C, Python, Fortran (fixed format Fortran: +# FortranFixed, free formatted Fortran: FortranFree, unknown formatted Fortran: +# Fortran. In the later case the parser tries to guess whether the code is fixed +# or free formatted code, this is the default for Fortran type files), VHDL. For +# instance to make doxygen treat .inc files as Fortran files (default is PHP), +# and .f files as C (default is Fortran), use: inc=Fortran f=C. +# +# Note: For files without extension you can use no_extension as a placeholder. +# +# Note that for custom extensions you also need to set FILE_PATTERNS otherwise +# the files are not read by doxygen. + +EXTENSION_MAPPING = + +# If the MARKDOWN_SUPPORT tag is enabled then doxygen pre-processes all comments +# according to the Markdown format, which allows for more readable +# documentation. See http://daringfireball.net/projects/markdown/ for details. +# The output of markdown processing is further processed by doxygen, so you can +# mix doxygen, HTML, and XML commands with Markdown formatting. Disable only in +# case of backward compatibilities issues. +# The default value is: YES. + +MARKDOWN_SUPPORT = YES + +# When the TOC_INCLUDE_HEADINGS tag is set to a non-zero value, all headings up +# to that level are automatically included in the table of contents, even if +# they do not have an id attribute. +# Note: This feature currently applies only to Markdown headings. +# Minimum value: 0, maximum value: 99, default value: 0. +# This tag requires that the tag MARKDOWN_SUPPORT is set to YES. + +TOC_INCLUDE_HEADINGS = 0 + +# When enabled doxygen tries to link words that correspond to documented +# classes, or namespaces to their corresponding documentation. Such a link can +# be prevented in individual cases by putting a % sign in front of the word or +# globally by setting AUTOLINK_SUPPORT to NO. +# The default value is: YES. + +AUTOLINK_SUPPORT = YES + +# If you use STL classes (i.e. std::string, std::vector, etc.) but do not want +# to include (a tag file for) the STL sources as input, then you should set this +# tag to YES in order to let doxygen match functions declarations and +# definitions whose arguments contain STL classes (e.g. func(std::string); +# versus func(std::string) {}). This also make the inheritance and collaboration +# diagrams that involve STL classes more complete and accurate. +# The default value is: NO. + +BUILTIN_STL_SUPPORT = NO + +# If you use Microsoft's C++/CLI language, you should set this option to YES to +# enable parsing support. +# The default value is: NO. + +CPP_CLI_SUPPORT = NO + +# Set the SIP_SUPPORT tag to YES if your project consists of sip (see: +# https://www.riverbankcomputing.com/software/sip/intro) sources only. Doxygen +# will parse them like normal C++ but will assume all classes use public instead +# of private inheritance when no explicit protection keyword is present. +# The default value is: NO. + +SIP_SUPPORT = NO + +# For Microsoft's IDL there are propget and propput attributes to indicate +# getter and setter methods for a property. Setting this option to YES will make +# doxygen to replace the get and set methods by a property in the documentation. +# This will only work if the methods are indeed getting or setting a simple +# type. If this is not the case, or you want to show the methods anyway, you +# should set this option to NO. +# The default value is: YES. + +IDL_PROPERTY_SUPPORT = YES + +# If member grouping is used in the documentation and the DISTRIBUTE_GROUP_DOC +# tag is set to YES then doxygen will reuse the documentation of the first +# member in the group (if any) for the other members of the group. By default +# all members of a group must be documented explicitly. +# The default value is: NO. + +DISTRIBUTE_GROUP_DOC = NO + +# If one adds a struct or class to a group and this option is enabled, then also +# any nested class or struct is added to the same group. By default this option +# is disabled and one has to add nested compounds explicitly via \ingroup. +# The default value is: NO. + +GROUP_NESTED_COMPOUNDS = NO + +# Set the SUBGROUPING tag to YES to allow class member groups of the same type +# (for instance a group of public functions) to be put as a subgroup of that +# type (e.g. under the Public Functions section). Set it to NO to prevent +# subgrouping. Alternatively, this can be done per class using the +# \nosubgrouping command. +# The default value is: YES. + +SUBGROUPING = YES + +# When the INLINE_GROUPED_CLASSES tag is set to YES, classes, structs and unions +# are shown inside the group in which they are included (e.g. using \ingroup) +# instead of on a separate page (for HTML and Man pages) or section (for LaTeX +# and RTF). +# +# Note that this feature does not work in combination with +# SEPARATE_MEMBER_PAGES. +# The default value is: NO. + +INLINE_GROUPED_CLASSES = NO + +# When the INLINE_SIMPLE_STRUCTS tag is set to YES, structs, classes, and unions +# with only public data fields or simple typedef fields will be shown inline in +# the documentation of the scope in which they are defined (i.e. file, +# namespace, or group documentation), provided this scope is documented. If set +# to NO, structs, classes, and unions are shown on a separate page (for HTML and +# Man pages) or section (for LaTeX and RTF). +# The default value is: NO. + +INLINE_SIMPLE_STRUCTS = NO + +# When TYPEDEF_HIDES_STRUCT tag is enabled, a typedef of a struct, union, or +# enum is documented as struct, union, or enum with the name of the typedef. So +# typedef struct TypeS {} TypeT, will appear in the documentation as a struct +# with name TypeT. When disabled the typedef will appear as a member of a file, +# namespace, or class. And the struct will be named TypeS. This can typically be +# useful for C code in case the coding convention dictates that all compound +# types are typedef'ed and only the typedef is referenced, never the tag name. +# The default value is: NO. + +TYPEDEF_HIDES_STRUCT = NO + +# The size of the symbol lookup cache can be set using LOOKUP_CACHE_SIZE. This +# cache is used to resolve symbols given their name and scope. Since this can be +# an expensive process and often the same symbol appears multiple times in the +# code, doxygen keeps a cache of pre-resolved symbols. If the cache is too small +# doxygen will become slower. If the cache is too large, memory is wasted. The +# cache size is given by this formula: 2^(16+LOOKUP_CACHE_SIZE). The valid range +# is 0..9, the default is 0, corresponding to a cache size of 2^16=65536 +# symbols. At the end of a run doxygen will report the cache usage and suggest +# the optimal cache size from a speed point of view. +# Minimum value: 0, maximum value: 9, default value: 0. + +LOOKUP_CACHE_SIZE = 0 + +#--------------------------------------------------------------------------- +# Build related configuration options +#--------------------------------------------------------------------------- + +# If the EXTRACT_ALL tag is set to YES, doxygen will assume all entities in +# documentation are documented, even if no documentation was available. Private +# class members and static file members will be hidden unless the +# EXTRACT_PRIVATE respectively EXTRACT_STATIC tags are set to YES. +# Note: This will also disable the warnings about undocumented members that are +# normally produced when WARNINGS is set to YES. +# The default value is: NO. + +EXTRACT_ALL = YES + +# If the EXTRACT_PRIVATE tag is set to YES, all private members of a class will +# be included in the documentation. +# The default value is: NO. + +EXTRACT_PRIVATE = YES + +# If the EXTRACT_PACKAGE tag is set to YES, all members with package or internal +# scope will be included in the documentation. +# The default value is: NO. + +EXTRACT_PACKAGE = YES + +# If the EXTRACT_STATIC tag is set to YES, all static members of a file will be +# included in the documentation. +# The default value is: NO. + +EXTRACT_STATIC = YES + +# If the EXTRACT_LOCAL_CLASSES tag is set to YES, classes (and structs) defined +# locally in source files will be included in the documentation. If set to NO, +# only classes defined in header files are included. Does not have any effect +# for Java sources. +# The default value is: YES. + +EXTRACT_LOCAL_CLASSES = YES + +# This flag is only useful for Objective-C code. If set to YES, local methods, +# which are defined in the implementation section but not in the interface are +# included in the documentation. If set to NO, only methods in the interface are +# included. +# The default value is: NO. + +EXTRACT_LOCAL_METHODS = YES + +# If this flag is set to YES, the members of anonymous namespaces will be +# extracted and appear in the documentation as a namespace called +# 'anonymous_namespace{file}', where file will be replaced with the base name of +# the file that contains the anonymous namespace. By default anonymous namespace +# are hidden. +# The default value is: NO. + +EXTRACT_ANON_NSPACES = YES + +# If the HIDE_UNDOC_MEMBERS tag is set to YES, doxygen will hide all +# undocumented members inside documented classes or files. If set to NO these +# members will be included in the various overviews, but no documentation +# section is generated. This option has no effect if EXTRACT_ALL is enabled. +# The default value is: NO. + +HIDE_UNDOC_MEMBERS = NO + +# If the HIDE_UNDOC_CLASSES tag is set to YES, doxygen will hide all +# undocumented classes that are normally visible in the class hierarchy. If set +# to NO, these classes will be included in the various overviews. This option +# has no effect if EXTRACT_ALL is enabled. +# The default value is: NO. + +HIDE_UNDOC_CLASSES = NO + +# If the HIDE_FRIEND_COMPOUNDS tag is set to YES, doxygen will hide all friend +# (class|struct|union) declarations. If set to NO, these declarations will be +# included in the documentation. +# The default value is: NO. + +HIDE_FRIEND_COMPOUNDS = NO + +# If the HIDE_IN_BODY_DOCS tag is set to YES, doxygen will hide any +# documentation blocks found inside the body of a function. If set to NO, these +# blocks will be appended to the function's detailed documentation block. +# The default value is: NO. + +HIDE_IN_BODY_DOCS = NO + +# The INTERNAL_DOCS tag determines if documentation that is typed after a +# \internal command is included. If the tag is set to NO then the documentation +# will be excluded. Set it to YES to include the internal documentation. +# The default value is: NO. + +INTERNAL_DOCS = NO + +# If the CASE_SENSE_NAMES tag is set to NO then doxygen will only generate file +# names in lower-case letters. If set to YES, upper-case letters are also +# allowed. This is useful if you have classes or files whose names only differ +# in case and if your file system supports case sensitive file names. Windows +# and Mac users are advised to set this option to NO. +# The default value is: system dependent. + +CASE_SENSE_NAMES = YES + +# If the HIDE_SCOPE_NAMES tag is set to NO then doxygen will show members with +# their full class and namespace scopes in the documentation. If set to YES, the +# scope will be hidden. +# The default value is: NO. + +HIDE_SCOPE_NAMES = NO + +# If the HIDE_COMPOUND_REFERENCE tag is set to NO (default) then doxygen will +# append additional text to a page's title, such as Class Reference. If set to +# YES the compound reference will be hidden. +# The default value is: NO. + +HIDE_COMPOUND_REFERENCE= NO + +# If the SHOW_INCLUDE_FILES tag is set to YES then doxygen will put a list of +# the files that are included by a file in the documentation of that file. +# The default value is: YES. + +SHOW_INCLUDE_FILES = YES + +# If the SHOW_GROUPED_MEMB_INC tag is set to YES then Doxygen will add for each +# grouped member an include statement to the documentation, telling the reader +# which file to include in order to use the member. +# The default value is: NO. + +SHOW_GROUPED_MEMB_INC = NO + +# If the FORCE_LOCAL_INCLUDES tag is set to YES then doxygen will list include +# files with double quotes in the documentation rather than with sharp brackets. +# The default value is: NO. + +FORCE_LOCAL_INCLUDES = NO + +# If the INLINE_INFO tag is set to YES then a tag [inline] is inserted in the +# documentation for inline members. +# The default value is: YES. + +INLINE_INFO = YES + +# If the SORT_MEMBER_DOCS tag is set to YES then doxygen will sort the +# (detailed) documentation of file and class members alphabetically by member +# name. If set to NO, the members will appear in declaration order. +# The default value is: YES. + +SORT_MEMBER_DOCS = YES + +# If the SORT_BRIEF_DOCS tag is set to YES then doxygen will sort the brief +# descriptions of file, namespace and class members alphabetically by member +# name. If set to NO, the members will appear in declaration order. Note that +# this will also influence the order of the classes in the class list. +# The default value is: NO. + +SORT_BRIEF_DOCS = NO + +# If the SORT_MEMBERS_CTORS_1ST tag is set to YES then doxygen will sort the +# (brief and detailed) documentation of class members so that constructors and +# destructors are listed first. If set to NO the constructors will appear in the +# respective orders defined by SORT_BRIEF_DOCS and SORT_MEMBER_DOCS. +# Note: If SORT_BRIEF_DOCS is set to NO this option is ignored for sorting brief +# member documentation. +# Note: If SORT_MEMBER_DOCS is set to NO this option is ignored for sorting +# detailed member documentation. +# The default value is: NO. + +SORT_MEMBERS_CTORS_1ST = NO + +# If the SORT_GROUP_NAMES tag is set to YES then doxygen will sort the hierarchy +# of group names into alphabetical order. If set to NO the group names will +# appear in their defined order. +# The default value is: NO. + +SORT_GROUP_NAMES = YES + +# If the SORT_BY_SCOPE_NAME tag is set to YES, the class list will be sorted by +# fully-qualified names, including namespaces. If set to NO, the class list will +# be sorted only by class name, not including the namespace part. +# Note: This option is not very useful if HIDE_SCOPE_NAMES is set to YES. +# Note: This option applies only to the class list, not to the alphabetical +# list. +# The default value is: NO. + +SORT_BY_SCOPE_NAME = YES + +# If the STRICT_PROTO_MATCHING option is enabled and doxygen fails to do proper +# type resolution of all parameters of a function it will reject a match between +# the prototype and the implementation of a member function even if there is +# only one candidate or it is obvious which candidate to choose by doing a +# simple string match. By disabling STRICT_PROTO_MATCHING doxygen will still +# accept a match between prototype and implementation in such cases. +# The default value is: NO. + +STRICT_PROTO_MATCHING = NO + +# The GENERATE_TODOLIST tag can be used to enable (YES) or disable (NO) the todo +# list. This list is created by putting \todo commands in the documentation. +# The default value is: YES. + +GENERATE_TODOLIST = YES + +# The GENERATE_TESTLIST tag can be used to enable (YES) or disable (NO) the test +# list. This list is created by putting \test commands in the documentation. +# The default value is: YES. + +GENERATE_TESTLIST = YES + +# The GENERATE_BUGLIST tag can be used to enable (YES) or disable (NO) the bug +# list. This list is created by putting \bug commands in the documentation. +# The default value is: YES. + +GENERATE_BUGLIST = YES + +# The GENERATE_DEPRECATEDLIST tag can be used to enable (YES) or disable (NO) +# the deprecated list. This list is created by putting \deprecated commands in +# the documentation. +# The default value is: YES. + +GENERATE_DEPRECATEDLIST= YES + +# The ENABLED_SECTIONS tag can be used to enable conditional documentation +# sections, marked by \if ... \endif and \cond +# ... \endcond blocks. + +ENABLED_SECTIONS = + +# The MAX_INITIALIZER_LINES tag determines the maximum number of lines that the +# initial value of a variable or macro / define can have for it to appear in the +# documentation. If the initializer consists of more lines than specified here +# it will be hidden. Use a value of 0 to hide initializers completely. The +# appearance of the value of individual variables and macros / defines can be +# controlled using \showinitializer or \hideinitializer command in the +# documentation regardless of this setting. +# Minimum value: 0, maximum value: 10000, default value: 30. + +MAX_INITIALIZER_LINES = 30 + +# Set the SHOW_USED_FILES tag to NO to disable the list of files generated at +# the bottom of the documentation of classes and structs. If set to YES, the +# list will mention the files that were used to generate the documentation. +# The default value is: YES. + +SHOW_USED_FILES = YES + +# Set the SHOW_FILES tag to NO to disable the generation of the Files page. This +# will remove the Files entry from the Quick Index and from the Folder Tree View +# (if specified). +# The default value is: YES. + +SHOW_FILES = YES + +# Set the SHOW_NAMESPACES tag to NO to disable the generation of the Namespaces +# page. This will remove the Namespaces entry from the Quick Index and from the +# Folder Tree View (if specified). +# The default value is: YES. + +SHOW_NAMESPACES = YES + +# The FILE_VERSION_FILTER tag can be used to specify a program or script that +# doxygen should invoke to get the current version for each file (typically from +# the version control system). Doxygen will invoke the program by executing (via +# popen()) the command command input-file, where command is the value of the +# FILE_VERSION_FILTER tag, and input-file is the name of an input file provided +# by doxygen. Whatever the program writes to standard output is used as the file +# version. For an example see the documentation. + +FILE_VERSION_FILTER = + +# The LAYOUT_FILE tag can be used to specify a layout file which will be parsed +# by doxygen. The layout file controls the global structure of the generated +# output files in an output format independent way. To create the layout file +# that represents doxygen's defaults, run doxygen with the -l option. You can +# optionally specify a file name after the option, if omitted DoxygenLayout.xml +# will be used as the name of the layout file. +# +# Note that if you run doxygen from a directory containing a file called +# DoxygenLayout.xml, doxygen will parse it automatically even if the LAYOUT_FILE +# tag is left empty. + +LAYOUT_FILE = + +# The CITE_BIB_FILES tag can be used to specify one or more bib files containing +# the reference definitions. This must be a list of .bib files. The .bib +# extension is automatically appended if omitted. This requires the bibtex tool +# to be installed. See also https://en.wikipedia.org/wiki/BibTeX for more info. +# For LaTeX the style of the bibliography can be controlled using +# LATEX_BIB_STYLE. To use this feature you need bibtex and perl available in the +# search path. See also \cite for info how to create references. + +CITE_BIB_FILES = + +#--------------------------------------------------------------------------- +# Configuration options related to warning and progress messages +#--------------------------------------------------------------------------- + +# The QUIET tag can be used to turn on/off the messages that are generated to +# standard output by doxygen. If QUIET is set to YES this implies that the +# messages are off. +# The default value is: NO. + +QUIET = NO + +# The WARNINGS tag can be used to turn on/off the warning messages that are +# generated to standard error (stderr) by doxygen. If WARNINGS is set to YES +# this implies that the warnings are on. +# +# Tip: Turn warnings on while writing the documentation. +# The default value is: YES. + +WARNINGS = YES + +# If the WARN_IF_UNDOCUMENTED tag is set to YES then doxygen will generate +# warnings for undocumented members. If EXTRACT_ALL is set to YES then this flag +# will automatically be disabled. +# The default value is: YES. + +WARN_IF_UNDOCUMENTED = YES + +# If the WARN_IF_DOC_ERROR tag is set to YES, doxygen will generate warnings for +# potential errors in the documentation, such as not documenting some parameters +# in a documented function, or documenting parameters that don't exist or using +# markup commands wrongly. +# The default value is: YES. + +WARN_IF_DOC_ERROR = YES + +# This WARN_NO_PARAMDOC option can be enabled to get warnings for functions that +# are documented, but have no documentation for their parameters or return +# value. If set to NO, doxygen will only warn about wrong or incomplete +# parameter documentation, but not about the absence of documentation. +# The default value is: NO. + +WARN_NO_PARAMDOC = NO + +# If the WARN_AS_ERROR tag is set to YES then doxygen will immediately stop when +# a warning is encountered. +# The default value is: NO. + +WARN_AS_ERROR = NO + +# The WARN_FORMAT tag determines the format of the warning messages that doxygen +# can produce. The string should contain the $file, $line, and $text tags, which +# will be replaced by the file and line number from which the warning originated +# and the warning text. Optionally the format may contain $version, which will +# be replaced by the version of the file (if it could be obtained via +# FILE_VERSION_FILTER) +# The default value is: $file:$line: $text. + +WARN_FORMAT = "$file:$line: $text" + +# The WARN_LOGFILE tag can be used to specify a file to which warning and error +# messages should be written. If left blank the output is written to standard +# error (stderr). + +WARN_LOGFILE = + +#--------------------------------------------------------------------------- +# Configuration options related to the input files +#--------------------------------------------------------------------------- + +# The INPUT tag is used to specify the files and/or directories that contain +# documented source files. You may enter file names like myfile.cpp or +# directories like /usr/src/myproject. Separate the files or directories with +# spaces. See also FILE_PATTERNS and EXTENSION_MAPPING +# Note: If this tag is empty the current directory is searched. + +INPUT = tools/doxygen/Developer.dox \ + src/ \ + src/ASPHERE \ + src/BODY \ + src/CLASS2 \ + src/COLLOID \ + src/COMPRESS \ + src/CORESHELL \ + src/DEPEND \ + src/DIPOLE \ + src/GPU \ + src/GRANULAR \ + src/KIM \ + src/KOKKOS \ + src/KSPACE \ + src/LATTE \ + src/MAKE \ + src/MANYBODY \ + src/MC \ + src/MEAM \ + src/MISC \ + src/MOLECULE \ + src/MPIIO \ + src/MSCG \ + src/OPT \ + src/PERI \ + src/POEMS \ + src/PYTHON \ + src/QEQ \ + src/REAX \ + src/REPLICA \ + src/RIGID \ + src/SHOCK \ + src/SNAP \ + src/SRD \ + src/VORONOI \ + src/USER-AWPMD \ + src/USER-CGDNA \ + src/USER-CGSDK \ + src/USER-COLVARS \ + src/USER-DIFFRACTION \ + src/USER-DPD \ + src/USER-DRUDE \ + src/USER-EFF \ + src/USER-FEP \ + src/USER-H5MD \ + src/USER-INTEL \ + src/USER-LB \ + src/USER-MANIFOLD \ + src/USER-MEAMC \ + src/USER-MESO \ + src/USER-MGPT \ + src/USER-MISC \ + src/USER-MOLFILE \ + src/USER-NETCDF \ + src/USER-OMP \ + src/USER-PHONON \ + src/USER-QMMM \ + src/USER-QTB \ + src/USER-QUIP \ + src/USER-REAXC \ + src/USER-SMD \ + src/USER-SMTBQ \ + src/USER-SPH \ + src/USER-TALLY \ + src/USER-UEF \ + src/USER-VTK \ + src/STUBS + +# This tag can be used to specify the character encoding of the source files +# that doxygen parses. Internally doxygen uses the UTF-8 encoding. Doxygen uses +# libiconv (or the iconv built into libc) for the transcoding. See the libiconv +# documentation (see: https://www.gnu.org/software/libiconv/) for the list of +# possible encodings. +# The default value is: UTF-8. + +INPUT_ENCODING = UTF-8 + +# If the value of the INPUT tag contains directories, you can use the +# FILE_PATTERNS tag to specify one or more wildcard patterns (like *.cpp and +# *.h) to filter out the source-files in the directories. +# +# Note that for custom extensions or not directly supported extensions you also +# need to set EXTENSION_MAPPING for the extension otherwise the files are not +# read by doxygen. +# +# If left blank the following patterns are tested:*.c, *.cc, *.cxx, *.cpp, +# *.c++, *.java, *.ii, *.ixx, *.ipp, *.i++, *.inl, *.idl, *.ddl, *.odl, *.h, +# *.hh, *.hxx, *.hpp, *.h++, *.cs, *.d, *.php, *.php4, *.php5, *.phtml, *.inc, +# *.m, *.markdown, *.md, *.mm, *.dox, *.py, *.pyw, *.f90, *.f95, *.f03, *.f08, +# *.f, *.for, *.tcl, *.vhd, *.vhdl, *.ucf and *.qsf. + +FILE_PATTERNS = *.c \ + *.cc \ + *.cxx \ + *.cpp \ + *.c++ \ + *.java \ + *.ii \ + *.ixx \ + *.ipp \ + *.i++ \ + *.inl \ + *.idl \ + *.ddl \ + *.odl \ + *.h \ + *.hh \ + *.hxx \ + *.hpp \ + *.h++ \ + *.cs \ + *.d \ + *.php \ + *.php4 \ + *.php5 \ + *.phtml \ + *.inc \ + *.m \ + *.markdown \ + *.md \ + *.mm \ + *.dox \ + *.py \ + *.pyw \ + *.f90 \ + *.f95 \ + *.f03 \ + *.f08 \ + *.f \ + *.for \ + *.tcl \ + *.vhd \ + *.vhdl \ + *.ucf \ + *.qsf + +# The RECURSIVE tag can be used to specify whether or not subdirectories should +# be searched for input files as well. +# The default value is: NO. + +RECURSIVE = NO + +# The EXCLUDE tag can be used to specify files and/or directories that should be +# excluded from the INPUT source files. This way you can easily exclude a +# subdirectory from a directory tree whose root is specified with the INPUT tag. +# +# Note that relative paths are relative to the directory from which doxygen is +# run. + +EXCLUDE = + +# The EXCLUDE_SYMLINKS tag can be used to select whether or not files or +# directories that are symbolic links (a Unix file system feature) are excluded +# from the input. +# The default value is: NO. + +EXCLUDE_SYMLINKS = NO + +# If the value of the INPUT tag contains directories, you can use the +# EXCLUDE_PATTERNS tag to specify one or more wildcard patterns to exclude +# certain files from those directories. +# +# Note that the wildcards are matched against the file with absolute path, so to +# exclude all test directories for example use the pattern */test/* + +EXCLUDE_PATTERNS = + +# The EXCLUDE_SYMBOLS tag can be used to specify one or more symbol names +# (namespaces, classes, functions, etc.) that should be excluded from the +# output. The symbol name can be a fully qualified name, a word, or if the +# wildcard * is used, a substring. Examples: ANamespace, AClass, +# AClass::ANamespace, ANamespace::*Test +# +# Note that the wildcards are matched against the file with absolute path, so to +# exclude all test directories use the pattern */test/* + +EXCLUDE_SYMBOLS = + +# The EXAMPLE_PATH tag can be used to specify one or more files or directories +# that contain example code fragments that are included (see the \include +# command). + +EXAMPLE_PATH = examples + +# If the value of the EXAMPLE_PATH tag contains directories, you can use the +# EXAMPLE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp and +# *.h) to filter out the source-files in the directories. If left blank all +# files are included. + +EXAMPLE_PATTERNS = in.* + +# If the EXAMPLE_RECURSIVE tag is set to YES then subdirectories will be +# searched for input files to be used with the \include or \dontinclude commands +# irrespective of the value of the RECURSIVE tag. +# The default value is: NO. + +EXAMPLE_RECURSIVE = NO + +# The IMAGE_PATH tag can be used to specify one or more files or directories +# that contain images that are to be included in the documentation (see the +# \image command). + +IMAGE_PATH = tools/doxygen + +# The INPUT_FILTER tag can be used to specify a program that doxygen should +# invoke to filter for each input file. Doxygen will invoke the filter program +# by executing (via popen()) the command: +# +# +# +# where is the value of the INPUT_FILTER tag, and is the +# name of an input file. Doxygen will then use the output that the filter +# program writes to standard output. If FILTER_PATTERNS is specified, this tag +# will be ignored. +# +# Note that the filter must not add or remove lines; it is applied before the +# code is scanned, but not when the output code is generated. If lines are added +# or removed, the anchors will not be placed correctly. +# +# Note that for custom extensions or not directly supported extensions you also +# need to set EXTENSION_MAPPING for the extension otherwise the files are not +# properly processed by doxygen. + +INPUT_FILTER = + +# The FILTER_PATTERNS tag can be used to specify filters on a per file pattern +# basis. Doxygen will compare the file name with each pattern and apply the +# filter if there is a match. The filters are a list of the form: pattern=filter +# (like *.cpp=my_cpp_filter). See INPUT_FILTER for further information on how +# filters are used. If the FILTER_PATTERNS tag is empty or if none of the +# patterns match the file name, INPUT_FILTER is applied. +# +# Note that for custom extensions or not directly supported extensions you also +# need to set EXTENSION_MAPPING for the extension otherwise the files are not +# properly processed by doxygen. + +FILTER_PATTERNS = + +# If the FILTER_SOURCE_FILES tag is set to YES, the input filter (if set using +# INPUT_FILTER) will also be used to filter the input files that are used for +# producing the source files to browse (i.e. when SOURCE_BROWSER is set to YES). +# The default value is: NO. + +FILTER_SOURCE_FILES = NO + +# The FILTER_SOURCE_PATTERNS tag can be used to specify source filters per file +# pattern. A pattern will override the setting for FILTER_PATTERN (if any) and +# it is also possible to disable source filtering for a specific pattern using +# *.ext= (so without naming a filter). +# This tag requires that the tag FILTER_SOURCE_FILES is set to YES. + +FILTER_SOURCE_PATTERNS = + +# If the USE_MDFILE_AS_MAINPAGE tag refers to the name of a markdown file that +# is part of the input, its contents will be placed on the main page +# (index.html). This can be useful if you have a project on for instance GitHub +# and want to reuse the introduction page also for the doxygen output. + +USE_MDFILE_AS_MAINPAGE = + +#--------------------------------------------------------------------------- +# Configuration options related to source browsing +#--------------------------------------------------------------------------- + +# If the SOURCE_BROWSER tag is set to YES then a list of source files will be +# generated. Documented entities will be cross-referenced with these sources. +# +# Note: To get rid of all source code in the generated output, make sure that +# also VERBATIM_HEADERS is set to NO. +# The default value is: NO. + +SOURCE_BROWSER = YES + +# Setting the INLINE_SOURCES tag to YES will include the body of functions, +# classes and enums directly into the documentation. +# The default value is: NO. + +INLINE_SOURCES = YES + +# Setting the STRIP_CODE_COMMENTS tag to YES will instruct doxygen to hide any +# special comment blocks from generated source code fragments. Normal C, C++ and +# Fortran comments will always remain visible. +# The default value is: YES. + +STRIP_CODE_COMMENTS = YES + +# If the REFERENCED_BY_RELATION tag is set to YES then for each documented +# function all documented functions referencing it will be listed. +# The default value is: NO. + +REFERENCED_BY_RELATION = NO + +# If the REFERENCES_RELATION tag is set to YES then for each documented function +# all documented entities called/used by that function will be listed. +# The default value is: NO. + +REFERENCES_RELATION = NO + +# If the REFERENCES_LINK_SOURCE tag is set to YES and SOURCE_BROWSER tag is set +# to YES then the hyperlinks from functions in REFERENCES_RELATION and +# REFERENCED_BY_RELATION lists will link to the source code. Otherwise they will +# link to the documentation. +# The default value is: YES. + +REFERENCES_LINK_SOURCE = YES + +# If SOURCE_TOOLTIPS is enabled (the default) then hovering a hyperlink in the +# source code will show a tooltip with additional information such as prototype, +# brief description and links to the definition and documentation. Since this +# will make the HTML file larger and loading of large files a bit slower, you +# can opt to disable this feature. +# The default value is: YES. +# This tag requires that the tag SOURCE_BROWSER is set to YES. + +SOURCE_TOOLTIPS = YES + +# If the USE_HTAGS tag is set to YES then the references to source code will +# point to the HTML generated by the htags(1) tool instead of doxygen built-in +# source browser. The htags tool is part of GNU's global source tagging system +# (see https://www.gnu.org/software/global/global.html). You will need version +# 4.8.6 or higher. +# +# To use it do the following: +# - Install the latest version of global +# - Enable SOURCE_BROWSER and USE_HTAGS in the config file +# - Make sure the INPUT points to the root of the source tree +# - Run doxygen as normal +# +# Doxygen will invoke htags (and that will in turn invoke gtags), so these +# tools must be available from the command line (i.e. in the search path). +# +# The result: instead of the source browser generated by doxygen, the links to +# source code will now point to the output of htags. +# The default value is: NO. +# This tag requires that the tag SOURCE_BROWSER is set to YES. + +USE_HTAGS = NO + +# If the VERBATIM_HEADERS tag is set the YES then doxygen will generate a +# verbatim copy of the header file for each class for which an include is +# specified. Set to NO to disable this. +# See also: Section \class. +# The default value is: YES. + +VERBATIM_HEADERS = YES + +#--------------------------------------------------------------------------- +# Configuration options related to the alphabetical class index +#--------------------------------------------------------------------------- + +# If the ALPHABETICAL_INDEX tag is set to YES, an alphabetical index of all +# compounds will be generated. Enable this if the project contains a lot of +# classes, structs, unions or interfaces. +# The default value is: YES. + +ALPHABETICAL_INDEX = YES + +# The COLS_IN_ALPHA_INDEX tag can be used to specify the number of columns in +# which the alphabetical index list will be split. +# Minimum value: 1, maximum value: 20, default value: 5. +# This tag requires that the tag ALPHABETICAL_INDEX is set to YES. + +COLS_IN_ALPHA_INDEX = 5 + +# In case all classes in a project start with a common prefix, all classes will +# be put under the same header in the alphabetical index. The IGNORE_PREFIX tag +# can be used to specify a prefix (or a list of prefixes) that should be ignored +# while generating the index headers. +# This tag requires that the tag ALPHABETICAL_INDEX is set to YES. + +IGNORE_PREFIX = + +#--------------------------------------------------------------------------- +# Configuration options related to the HTML output +#--------------------------------------------------------------------------- + +# If the GENERATE_HTML tag is set to YES, doxygen will generate HTML output +# The default value is: YES. + +GENERATE_HTML = YES + +# The HTML_OUTPUT tag is used to specify where the HTML docs will be put. If a +# relative path is entered the value of OUTPUT_DIRECTORY will be put in front of +# it. +# The default directory is: html. +# This tag requires that the tag GENERATE_HTML is set to YES. + +HTML_OUTPUT = html + +# The HTML_FILE_EXTENSION tag can be used to specify the file extension for each +# generated HTML page (for example: .htm, .php, .asp). +# The default value is: .html. +# This tag requires that the tag GENERATE_HTML is set to YES. + +HTML_FILE_EXTENSION = .html + +# The HTML_HEADER tag can be used to specify a user-defined HTML header file for +# each generated HTML page. If the tag is left blank doxygen will generate a +# standard header. +# +# To get valid HTML the header file that includes any scripts and style sheets +# that doxygen needs, which is dependent on the configuration options used (e.g. +# the setting GENERATE_TREEVIEW). It is highly recommended to start with a +# default header using +# doxygen -w html new_header.html new_footer.html new_stylesheet.css +# YourConfigFile +# and then modify the file new_header.html. See also section "Doxygen usage" +# for information on how to generate the default header that doxygen normally +# uses. +# Note: The header is subject to change so you typically have to regenerate the +# default header when upgrading to a newer version of doxygen. For a description +# of the possible markers and block names see the documentation. +# This tag requires that the tag GENERATE_HTML is set to YES. + +HTML_HEADER = + +# The HTML_FOOTER tag can be used to specify a user-defined HTML footer for each +# generated HTML page. If the tag is left blank doxygen will generate a standard +# footer. See HTML_HEADER for more information on how to generate a default +# footer and what special commands can be used inside the footer. See also +# section "Doxygen usage" for information on how to generate the default footer +# that doxygen normally uses. +# This tag requires that the tag GENERATE_HTML is set to YES. + +HTML_FOOTER = + +# The HTML_STYLESHEET tag can be used to specify a user-defined cascading style +# sheet that is used by each HTML page. It can be used to fine-tune the look of +# the HTML output. If left blank doxygen will generate a default style sheet. +# See also section "Doxygen usage" for information on how to generate the style +# sheet that doxygen normally uses. +# Note: It is recommended to use HTML_EXTRA_STYLESHEET instead of this tag, as +# it is more robust and this tag (HTML_STYLESHEET) will in the future become +# obsolete. +# This tag requires that the tag GENERATE_HTML is set to YES. + +HTML_STYLESHEET = + +# The HTML_EXTRA_STYLESHEET tag can be used to specify additional user-defined +# cascading style sheets that are included after the standard style sheets +# created by doxygen. Using this option one can overrule certain style aspects. +# This is preferred over using HTML_STYLESHEET since it does not replace the +# standard style sheet and is therefore more robust against future updates. +# Doxygen will copy the style sheet files to the output directory. +# Note: The order of the extra style sheet files is of importance (e.g. the last +# style sheet in the list overrules the setting of the previous ones in the +# list). For an example see the documentation. +# This tag requires that the tag GENERATE_HTML is set to YES. + +HTML_EXTRA_STYLESHEET = + +# The HTML_EXTRA_FILES tag can be used to specify one or more extra images or +# other source files which should be copied to the HTML output directory. Note +# that these files will be copied to the base HTML output directory. Use the +# $relpath^ marker in the HTML_HEADER and/or HTML_FOOTER files to load these +# files. In the HTML_STYLESHEET file, use the file name only. Also note that the +# files will be copied as-is; there are no commands or markers available. +# This tag requires that the tag GENERATE_HTML is set to YES. + +HTML_EXTRA_FILES = + +# The HTML_COLORSTYLE_HUE tag controls the color of the HTML output. Doxygen +# will adjust the colors in the style sheet and background images according to +# this color. Hue is specified as an angle on a colorwheel, see +# https://en.wikipedia.org/wiki/Hue for more information. For instance the value +# 0 represents red, 60 is yellow, 120 is green, 180 is cyan, 240 is blue, 300 +# purple, and 360 is red again. +# Minimum value: 0, maximum value: 359, default value: 220. +# This tag requires that the tag GENERATE_HTML is set to YES. + +HTML_COLORSTYLE_HUE = 220 + +# The HTML_COLORSTYLE_SAT tag controls the purity (or saturation) of the colors +# in the HTML output. For a value of 0 the output will use grayscales only. A +# value of 255 will produce the most vivid colors. +# Minimum value: 0, maximum value: 255, default value: 100. +# This tag requires that the tag GENERATE_HTML is set to YES. + +HTML_COLORSTYLE_SAT = 100 + +# The HTML_COLORSTYLE_GAMMA tag controls the gamma correction applied to the +# luminance component of the colors in the HTML output. Values below 100 +# gradually make the output lighter, whereas values above 100 make the output +# darker. The value divided by 100 is the actual gamma applied, so 80 represents +# a gamma of 0.8, The value 220 represents a gamma of 2.2, and 100 does not +# change the gamma. +# Minimum value: 40, maximum value: 240, default value: 80. +# This tag requires that the tag GENERATE_HTML is set to YES. + +HTML_COLORSTYLE_GAMMA = 80 + +# If the HTML_TIMESTAMP tag is set to YES then the footer of each generated HTML +# page will contain the date and time when the page was generated. Setting this +# to YES can help to show when doxygen was last run and thus if the +# documentation is up to date. +# The default value is: NO. +# This tag requires that the tag GENERATE_HTML is set to YES. + +HTML_TIMESTAMP = NO + +# If the HTML_DYNAMIC_MENUS tag is set to YES then the generated HTML +# documentation will contain a main index with vertical navigation menus that +# are dynamically created via Javascript. If disabled, the navigation index will +# consists of multiple levels of tabs that are statically embedded in every HTML +# page. Disable this option to support browsers that do not have Javascript, +# like the Qt help browser. +# The default value is: YES. +# This tag requires that the tag GENERATE_HTML is set to YES. + +HTML_DYNAMIC_MENUS = YES + +# If the HTML_DYNAMIC_SECTIONS tag is set to YES then the generated HTML +# documentation will contain sections that can be hidden and shown after the +# page has loaded. +# The default value is: NO. +# This tag requires that the tag GENERATE_HTML is set to YES. + +HTML_DYNAMIC_SECTIONS = NO + +# With HTML_INDEX_NUM_ENTRIES one can control the preferred number of entries +# shown in the various tree structured indices initially; the user can expand +# and collapse entries dynamically later on. Doxygen will expand the tree to +# such a level that at most the specified number of entries are visible (unless +# a fully collapsed tree already exceeds this amount). So setting the number of +# entries 1 will produce a full collapsed tree by default. 0 is a special value +# representing an infinite number of entries and will result in a full expanded +# tree by default. +# Minimum value: 0, maximum value: 9999, default value: 100. +# This tag requires that the tag GENERATE_HTML is set to YES. + +HTML_INDEX_NUM_ENTRIES = 100 + +# If the GENERATE_DOCSET tag is set to YES, additional index files will be +# generated that can be used as input for Apple's Xcode 3 integrated development +# environment (see: https://developer.apple.com/tools/xcode/), introduced with +# OSX 10.5 (Leopard). To create a documentation set, doxygen will generate a +# Makefile in the HTML output directory. Running make will produce the docset in +# that directory and running make install will install the docset in +# ~/Library/Developer/Shared/Documentation/DocSets so that Xcode will find it at +# startup. See https://developer.apple.com/tools/creatingdocsetswithdoxygen.html +# for more information. +# The default value is: NO. +# This tag requires that the tag GENERATE_HTML is set to YES. + +GENERATE_DOCSET = NO + +# This tag determines the name of the docset feed. A documentation feed provides +# an umbrella under which multiple documentation sets from a single provider +# (such as a company or product suite) can be grouped. +# The default value is: Doxygen generated docs. +# This tag requires that the tag GENERATE_DOCSET is set to YES. + +DOCSET_FEEDNAME = "Doxygen generated docs" + +# This tag specifies a string that should uniquely identify the documentation +# set bundle. This should be a reverse domain-name style string, e.g. +# com.mycompany.MyDocSet. Doxygen will append .docset to the name. +# The default value is: org.doxygen.Project. +# This tag requires that the tag GENERATE_DOCSET is set to YES. + +DOCSET_BUNDLE_ID = org.doxygen.Project + +# The DOCSET_PUBLISHER_ID tag specifies a string that should uniquely identify +# the documentation publisher. This should be a reverse domain-name style +# string, e.g. com.mycompany.MyDocSet.documentation. +# The default value is: org.doxygen.Publisher. +# This tag requires that the tag GENERATE_DOCSET is set to YES. + +DOCSET_PUBLISHER_ID = org.doxygen.Publisher + +# The DOCSET_PUBLISHER_NAME tag identifies the documentation publisher. +# The default value is: Publisher. +# This tag requires that the tag GENERATE_DOCSET is set to YES. + +DOCSET_PUBLISHER_NAME = Publisher + +# If the GENERATE_HTMLHELP tag is set to YES then doxygen generates three +# additional HTML index files: index.hhp, index.hhc, and index.hhk. The +# index.hhp is a project file that can be read by Microsoft's HTML Help Workshop +# (see: http://www.microsoft.com/en-us/download/details.aspx?id=21138) on +# Windows. +# +# The HTML Help Workshop contains a compiler that can convert all HTML output +# generated by doxygen into a single compiled HTML file (.chm). Compiled HTML +# files are now used as the Windows 98 help format, and will replace the old +# Windows help format (.hlp) on all Windows platforms in the future. Compressed +# HTML files also contain an index, a table of contents, and you can search for +# words in the documentation. The HTML workshop also contains a viewer for +# compressed HTML files. +# The default value is: NO. +# This tag requires that the tag GENERATE_HTML is set to YES. + +GENERATE_HTMLHELP = NO + +# The CHM_FILE tag can be used to specify the file name of the resulting .chm +# file. You can add a path in front of the file if the result should not be +# written to the html output directory. +# This tag requires that the tag GENERATE_HTMLHELP is set to YES. + +CHM_FILE = + +# The HHC_LOCATION tag can be used to specify the location (absolute path +# including file name) of the HTML help compiler (hhc.exe). If non-empty, +# doxygen will try to run the HTML help compiler on the generated index.hhp. +# The file has to be specified with full path. +# This tag requires that the tag GENERATE_HTMLHELP is set to YES. + +HHC_LOCATION = + +# The GENERATE_CHI flag controls if a separate .chi index file is generated +# (YES) or that it should be included in the master .chm file (NO). +# The default value is: NO. +# This tag requires that the tag GENERATE_HTMLHELP is set to YES. + +GENERATE_CHI = NO + +# The CHM_INDEX_ENCODING is used to encode HtmlHelp index (hhk), content (hhc) +# and project file content. +# This tag requires that the tag GENERATE_HTMLHELP is set to YES. + +CHM_INDEX_ENCODING = + +# The BINARY_TOC flag controls whether a binary table of contents is generated +# (YES) or a normal table of contents (NO) in the .chm file. Furthermore it +# enables the Previous and Next buttons. +# The default value is: NO. +# This tag requires that the tag GENERATE_HTMLHELP is set to YES. + +BINARY_TOC = NO + +# The TOC_EXPAND flag can be set to YES to add extra items for group members to +# the table of contents of the HTML help documentation and to the tree view. +# The default value is: NO. +# This tag requires that the tag GENERATE_HTMLHELP is set to YES. + +TOC_EXPAND = NO + +# If the GENERATE_QHP tag is set to YES and both QHP_NAMESPACE and +# QHP_VIRTUAL_FOLDER are set, an additional index file will be generated that +# can be used as input for Qt's qhelpgenerator to generate a Qt Compressed Help +# (.qch) of the generated HTML documentation. +# The default value is: NO. +# This tag requires that the tag GENERATE_HTML is set to YES. + +GENERATE_QHP = NO + +# If the QHG_LOCATION tag is specified, the QCH_FILE tag can be used to specify +# the file name of the resulting .qch file. The path specified is relative to +# the HTML output folder. +# This tag requires that the tag GENERATE_QHP is set to YES. + +QCH_FILE = + +# The QHP_NAMESPACE tag specifies the namespace to use when generating Qt Help +# Project output. For more information please see Qt Help Project / Namespace +# (see: http://doc.qt.io/qt-4.8/qthelpproject.html#namespace). +# The default value is: org.doxygen.Project. +# This tag requires that the tag GENERATE_QHP is set to YES. + +QHP_NAMESPACE = org.doxygen.Project + +# The QHP_VIRTUAL_FOLDER tag specifies the namespace to use when generating Qt +# Help Project output. For more information please see Qt Help Project / Virtual +# Folders (see: http://doc.qt.io/qt-4.8/qthelpproject.html#virtual-folders). +# The default value is: doc. +# This tag requires that the tag GENERATE_QHP is set to YES. + +QHP_VIRTUAL_FOLDER = doc + +# If the QHP_CUST_FILTER_NAME tag is set, it specifies the name of a custom +# filter to add. For more information please see Qt Help Project / Custom +# Filters (see: http://doc.qt.io/qt-4.8/qthelpproject.html#custom-filters). +# This tag requires that the tag GENERATE_QHP is set to YES. + +QHP_CUST_FILTER_NAME = + +# The QHP_CUST_FILTER_ATTRS tag specifies the list of the attributes of the +# custom filter to add. For more information please see Qt Help Project / Custom +# Filters (see: http://doc.qt.io/qt-4.8/qthelpproject.html#custom-filters). +# This tag requires that the tag GENERATE_QHP is set to YES. + +QHP_CUST_FILTER_ATTRS = + +# The QHP_SECT_FILTER_ATTRS tag specifies the list of the attributes this +# project's filter section matches. Qt Help Project / Filter Attributes (see: +# http://doc.qt.io/qt-4.8/qthelpproject.html#filter-attributes). +# This tag requires that the tag GENERATE_QHP is set to YES. + +QHP_SECT_FILTER_ATTRS = + +# The QHG_LOCATION tag can be used to specify the location of Qt's +# qhelpgenerator. If non-empty doxygen will try to run qhelpgenerator on the +# generated .qhp file. +# This tag requires that the tag GENERATE_QHP is set to YES. + +QHG_LOCATION = + +# If the GENERATE_ECLIPSEHELP tag is set to YES, additional index files will be +# generated, together with the HTML files, they form an Eclipse help plugin. To +# install this plugin and make it available under the help contents menu in +# Eclipse, the contents of the directory containing the HTML and XML files needs +# to be copied into the plugins directory of eclipse. The name of the directory +# within the plugins directory should be the same as the ECLIPSE_DOC_ID value. +# After copying Eclipse needs to be restarted before the help appears. +# The default value is: NO. +# This tag requires that the tag GENERATE_HTML is set to YES. + +GENERATE_ECLIPSEHELP = NO + +# A unique identifier for the Eclipse help plugin. When installing the plugin +# the directory name containing the HTML and XML files should also have this +# name. Each documentation set should have its own identifier. +# The default value is: org.doxygen.Project. +# This tag requires that the tag GENERATE_ECLIPSEHELP is set to YES. + +ECLIPSE_DOC_ID = org.doxygen.Project + +# If you want full control over the layout of the generated HTML pages it might +# be necessary to disable the index and replace it with your own. The +# DISABLE_INDEX tag can be used to turn on/off the condensed index (tabs) at top +# of each HTML page. A value of NO enables the index and the value YES disables +# it. Since the tabs in the index contain the same information as the navigation +# tree, you can set this option to YES if you also set GENERATE_TREEVIEW to YES. +# The default value is: NO. +# This tag requires that the tag GENERATE_HTML is set to YES. + +DISABLE_INDEX = NO + +# The GENERATE_TREEVIEW tag is used to specify whether a tree-like index +# structure should be generated to display hierarchical information. If the tag +# value is set to YES, a side panel will be generated containing a tree-like +# index structure (just like the one that is generated for HTML Help). For this +# to work a browser that supports JavaScript, DHTML, CSS and frames is required +# (i.e. any modern browser). Windows users are probably better off using the +# HTML help feature. Via custom style sheets (see HTML_EXTRA_STYLESHEET) one can +# further fine-tune the look of the index. As an example, the default style +# sheet generated by doxygen has an example that shows how to put an image at +# the root of the tree instead of the PROJECT_NAME. Since the tree basically has +# the same information as the tab index, you could consider setting +# DISABLE_INDEX to YES when enabling this option. +# The default value is: NO. +# This tag requires that the tag GENERATE_HTML is set to YES. + +GENERATE_TREEVIEW = YES + +# The ENUM_VALUES_PER_LINE tag can be used to set the number of enum values that +# doxygen will group on one line in the generated HTML documentation. +# +# Note that a value of 0 will completely suppress the enum values from appearing +# in the overview section. +# Minimum value: 0, maximum value: 20, default value: 4. +# This tag requires that the tag GENERATE_HTML is set to YES. + +ENUM_VALUES_PER_LINE = 4 + +# If the treeview is enabled (see GENERATE_TREEVIEW) then this tag can be used +# to set the initial width (in pixels) of the frame in which the tree is shown. +# Minimum value: 0, maximum value: 1500, default value: 250. +# This tag requires that the tag GENERATE_HTML is set to YES. + +TREEVIEW_WIDTH = 250 + +# If the EXT_LINKS_IN_WINDOW option is set to YES, doxygen will open links to +# external symbols imported via tag files in a separate window. +# The default value is: NO. +# This tag requires that the tag GENERATE_HTML is set to YES. + +EXT_LINKS_IN_WINDOW = NO + +# Use this tag to change the font size of LaTeX formulas included as images in +# the HTML documentation. When you change the font size after a successful +# doxygen run you need to manually remove any form_*.png images from the HTML +# output directory to force them to be regenerated. +# Minimum value: 8, maximum value: 50, default value: 10. +# This tag requires that the tag GENERATE_HTML is set to YES. + +FORMULA_FONTSIZE = 10 + +# Use the FORMULA_TRANSPARENT tag to determine whether or not the images +# generated for formulas are transparent PNGs. Transparent PNGs are not +# supported properly for IE 6.0, but are supported on all modern browsers. +# +# Note that when changing this option you need to delete any form_*.png files in +# the HTML output directory before the changes have effect. +# The default value is: YES. +# This tag requires that the tag GENERATE_HTML is set to YES. + +FORMULA_TRANSPARENT = YES + +# Enable the USE_MATHJAX option to render LaTeX formulas using MathJax (see +# https://www.mathjax.org) which uses client side Javascript for the rendering +# instead of using pre-rendered bitmaps. Use this if you do not have LaTeX +# installed or if you want to formulas look prettier in the HTML output. When +# enabled you may also need to install MathJax separately and configure the path +# to it using the MATHJAX_RELPATH option. +# The default value is: NO. +# This tag requires that the tag GENERATE_HTML is set to YES. + +USE_MATHJAX = NO + +# When MathJax is enabled you can set the default output format to be used for +# the MathJax output. See the MathJax site (see: +# http://docs.mathjax.org/en/latest/output.html) for more details. +# Possible values are: HTML-CSS (which is slower, but has the best +# compatibility), NativeMML (i.e. MathML) and SVG. +# The default value is: HTML-CSS. +# This tag requires that the tag USE_MATHJAX is set to YES. + +MATHJAX_FORMAT = HTML-CSS + +# When MathJax is enabled you need to specify the location relative to the HTML +# output directory using the MATHJAX_RELPATH option. The destination directory +# should contain the MathJax.js script. For instance, if the mathjax directory +# is located at the same level as the HTML output directory, then +# MATHJAX_RELPATH should be ../mathjax. The default value points to the MathJax +# Content Delivery Network so you can quickly see the result without installing +# MathJax. However, it is strongly recommended to install a local copy of +# MathJax from https://www.mathjax.org before deployment. +# The default value is: https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.2/. +# This tag requires that the tag USE_MATHJAX is set to YES. + +MATHJAX_RELPATH = http://cdn.mathjax.org/mathjax/latest + +# The MATHJAX_EXTENSIONS tag can be used to specify one or more MathJax +# extension names that should be enabled during MathJax rendering. For example +# MATHJAX_EXTENSIONS = TeX/AMSmath TeX/AMSsymbols +# This tag requires that the tag USE_MATHJAX is set to YES. + +MATHJAX_EXTENSIONS = + +# The MATHJAX_CODEFILE tag can be used to specify a file with javascript pieces +# of code that will be used on startup of the MathJax code. See the MathJax site +# (see: http://docs.mathjax.org/en/latest/output.html) for more details. For an +# example see the documentation. +# This tag requires that the tag USE_MATHJAX is set to YES. + +MATHJAX_CODEFILE = + +# When the SEARCHENGINE tag is enabled doxygen will generate a search box for +# the HTML output. The underlying search engine uses javascript and DHTML and +# should work on any modern browser. Note that when using HTML help +# (GENERATE_HTMLHELP), Qt help (GENERATE_QHP), or docsets (GENERATE_DOCSET) +# there is already a search function so this one should typically be disabled. +# For large projects the javascript based search engine can be slow, then +# enabling SERVER_BASED_SEARCH may provide a better solution. It is possible to +# search using the keyboard; to jump to the search box use + S +# (what the is depends on the OS and browser, but it is typically +# , /