diff --git a/examples/cuda/README b/examples/cuda/README deleted file mode 100644 index 15ac9c9926..0000000000 --- a/examples/cuda/README +++ /dev/null @@ -1,27 +0,0 @@ -These example scripts can be run with the USER-CUDA package, assuming -you built LAMMPS with the package and the precision you want. - -Note that these benchmark problems are identical to those in the -examples/cuda directory which use the USER-CUDA package. - -You can run any of the scripts as follows. You can also reset the -x,y,z variables in the command line to change the size of the problem. - -With the USER-CUDA package on 1 GPU: - -lmp_machine -c on -sf cuda < in.cuda.melt.2.5 -lmp_machine -c on -sf cuda -v x 6 -v y 6 -v z 6 < in.cuda.phosphate - -With the USER-CUDA package on 2 GPUs: - -mpirun -np 2 lmp_machine -c on -sf cuda -pk cuda 2 < in.cuda.melt.2.5 -mpirun -np 2 lmp_machine -c on -sf cuda -pk cuda 2 < in.cuda.rhodo - -CPU-only: - -lmp_machine in.cuda.melt.2.5 -mpirun -np 4 lmp_machine < in.cuda.melt.5.0 -mpirun -np 8 lmp_machine -v x 1 -v y 1 -v z 2 < in.cuda.rhodo - -Note that with the USER-CUDA package you must insure the number of MPI -tasks equals the number of GPUs (both per node). diff --git a/examples/cuda/data.phosphate b/examples/cuda/data.phosphate deleted file mode 100644 index 4809dc70ac..0000000000 --- a/examples/cuda/data.phosphate +++ /dev/null @@ -1,21922 +0,0 @@ -LAMMPS data file from restart file: timestep = 2300000, procs = 1 - -10950 atoms - -3 atom types - -3.3020149922683089e+01 8.6979850077318886e+01 xlo xhi -3.3020149922683089e+01 8.6979850077318886e+01 ylo yhi -3.3020149922683089e+01 8.6979850077318886e+01 zlo zhi - -Masses - -1 6.94 -2 30 -3 16 - -Atoms - -5463 3 -7.4000000953674316e-01 7.0676406860351562e+01 3.7625564575195312e+01 5.0404411315917969e+01 -1 1 0 -402 2 1.8500000238418579e+00 6.8157226562500000e+01 4.6085372924804688e+01 8.4884017944335938e+01 -1 0 -1 -8911 3 -7.4000000953674316e-01 5.2260524749755859e+01 8.6196044921875000e+01 4.5918945312500000e+01 0 -1 1 -2354 2 1.8500000238418579e+00 4.2486614227294922e+01 4.1867443084716797e+01 4.1373374938964844e+01 0 0 1 -9464 3 -7.4000000953674316e-01 8.2748733520507812e+01 4.5790035247802734e+01 5.1023464202880859e+01 -1 0 1 -2171 2 1.8500000238418579e+00 8.3124130249023438e+01 7.8775550842285156e+01 4.2085876464843750e+01 -1 -1 1 -9378 3 -7.4000000953674316e-01 3.4525768280029297e+01 8.5904006958007812e+01 4.2582099914550781e+01 0 -1 1 -3610 3 -7.4000000953674316e-01 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-1011 6 1904 1901 1906 1905 -1012 12 12168 12169 12166 12167 -1013 12 12177 12178 12175 12176 -1014 4 1286 1276 1288 1287 -1015 17 781 779 783 782 -1016 4 4763 4756 4765 4764 -1017 13 19224 19225 5168 19223 -1018 17 5132 5130 5134 5133 -1019 4 5159 5153 5161 5160 -1020 17 5161 5159 5163 5162 -1021 4 5169 5163 5171 5170 -1022 18 5171 5169 5173 5172 -1023 6 5176 5173 5178 5177 -1024 17 5178 5176 5180 5179 -1025 4 5198 5180 5200 5199 -1026 17 5391 5389 5393 5392 -1027 4 5403 5393 5405 5404 -1028 17 5405 5403 5407 5406 -1029 2 5500 5492 5502 5501 -1030 17 5502 5500 5504 5503 -1031 8 5510 5504 5512 5511 -1032 4 5130 5120 5132 5131 -1033 4 1372 1357 1374 1373 -1034 17 4754 4752 4756 4755 diff --git a/examples/cuda/in.cuda.melt.2.5 b/examples/cuda/in.cuda.melt.2.5 deleted file mode 100644 index 65a5ad8099..0000000000 --- a/examples/cuda/in.cuda.melt.2.5 +++ /dev/null @@ -1,31 +0,0 @@ -# 3d Lennard-Jones melt - -variable x index 2 -variable y index 2 -variable z index 2 - -variable xx equal 20*$x -variable yy equal 20*$y -variable zz equal 20*$z - -units lj -atom_style atomic - -lattice fcc 0.8442 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -create_box 1 box -create_atoms 1 box -mass 1 1.0 - -velocity all create 1.44 87287 loop geom - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify delay 0 every 20 check no - -fix 1 all nve - -thermo 100 -run 1000 diff --git a/examples/cuda/in.cuda.melt.5.0 b/examples/cuda/in.cuda.melt.5.0 deleted file mode 100644 index e22f38520d..0000000000 --- a/examples/cuda/in.cuda.melt.5.0 +++ /dev/null @@ -1,31 +0,0 @@ -# 3d Lennard-Jones melt - -variable x index 2 -variable y index 2 -variable z index 2 - -variable xx equal 20*$x -variable yy equal 20*$y -variable zz equal 20*$z - -units lj -atom_style atomic - -lattice fcc 0.8442 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -create_box 1 box -create_atoms 1 box -mass 1 1.0 - -velocity all create 1.44 87287 loop geom - -pair_style lj/cut 5.0 -pair_coeff 1 1 1.0 1.0 5.0 - -neighbor 0.3 bin -neigh_modify delay 0 every 20 check no - -fix 1 all nve - -thermo 100 -run 1000 diff --git a/examples/cuda/in.cuda.phosphate b/examples/cuda/in.cuda.phosphate deleted file mode 100644 index 7621a39fc1..0000000000 --- a/examples/cuda/in.cuda.phosphate +++ /dev/null @@ -1,31 +0,0 @@ -# GI-System - -variable x index 3 -variable y index 3 -variable z index 3 - -units metal -atom_style charge - -read_data data.phosphate - -replicate $x $y $z - -pair_style lj/cut/coul/long 15.0 - -pair_coeff 1 1 0.0 0.29 -pair_coeff 1 2 0.0 0.29 -pair_coeff 1 3 0.000668 2.5738064 -pair_coeff 2 2 0.0 0.29 -pair_coeff 2 3 0.004251 1.91988674 -pair_coeff 3 3 0.012185 2.91706967 - -kspace_style pppm 1e-5 - -neighbor 2.0 bin - -thermo 100 -timestep 0.001 - -fix 1 all npt temp 400 400 0.01 iso 1000.0 1000.0 1.0 -run 200 diff --git a/examples/cuda/in.cuda.rhodo b/examples/cuda/in.cuda.rhodo deleted file mode 100644 index dd25f27224..0000000000 --- a/examples/cuda/in.cuda.rhodo +++ /dev/null @@ -1,33 +0,0 @@ -# Rhodopsin model - -variable x index 2 -variable y index 2 -variable z index 2 - -units real -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.rhodo - -replicate $x $y $z - -fix 1 all shake 0.0001 5 0 m 1.0 a 232 -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 100 -thermo_style multi -timestep 2.0 - -run 200 diff --git a/examples/gpu/README b/examples/gpu/README deleted file mode 100644 index 0aad72c920..0000000000 --- a/examples/gpu/README +++ /dev/null @@ -1,31 +0,0 @@ -These example scripts can be run with the USER-CUDA package, assuming -you built LAMMPS with the package and the precision you want. - -Note that these benchmark problems are identical to those in the -examples/gpu directory which use the GPU package. - -You can run any of the scripts as follows. You can also reset the -x,y,z variables in the command line to change the size of the problem. - -With the GPU package on 1 GPU: - -lmp_machine -sf gpu < in.gpu.melt.2.5 -mpirun -np 8 lmp_machine -sf gpu -v x 6 -v y 6 -v z 6 < in.gpu.phosphate - -With the GPU package on 2 GPUs: - -mpirun -np 4 lmp_machine -sf gpu -pk gpu 2 tpa 8 < in.gpu.melt.5.0 -mpirun -np 12 lmp_machine -sf gpu -pk gpu 2 < in.gpu.rhodo - -CPU-only: - -lmp_machine < in.gpu.melt.2.5 -mpirun -np 4 lmp_machine < in.gpu.melt.5.0 -mpirun -np 8 lmp_machine -v x 1 -v y 1 -v z 2 < in.gpu.rhodo - -Note that with the GPU package you can have more MPI tasks -than the number of GPUs (both per node). - -Also note that when running the in.gpu.melt.5.0 problem on the GPU, -which has a long cutoff, the package gpu "tpa" setting should be > 1 -(e.g. 8) for best performance. diff --git a/examples/gpu/data.phosphate b/examples/gpu/data.phosphate deleted file mode 100644 index 4809dc70ac..0000000000 --- a/examples/gpu/data.phosphate +++ /dev/null @@ -1,21922 +0,0 @@ -LAMMPS data file from restart file: timestep = 2300000, procs = 1 - -10950 atoms - -3 atom types - -3.3020149922683089e+01 8.6979850077318886e+01 xlo xhi -3.3020149922683089e+01 8.6979850077318886e+01 ylo yhi -3.3020149922683089e+01 8.6979850077318886e+01 zlo zhi - -Masses - -1 6.94 -2 30 -3 16 - -Atoms - -5463 3 -7.4000000953674316e-01 7.0676406860351562e+01 3.7625564575195312e+01 5.0404411315917969e+01 -1 1 0 -402 2 1.8500000238418579e+00 6.8157226562500000e+01 4.6085372924804688e+01 8.4884017944335938e+01 -1 0 -1 -8911 3 -7.4000000953674316e-01 5.2260524749755859e+01 8.6196044921875000e+01 4.5918945312500000e+01 0 -1 1 -2354 2 1.8500000238418579e+00 4.2486614227294922e+01 4.1867443084716797e+01 4.1373374938964844e+01 0 0 1 -9464 3 -7.4000000953674316e-01 8.2748733520507812e+01 4.5790035247802734e+01 5.1023464202880859e+01 -1 0 1 -2171 2 1.8500000238418579e+00 8.3124130249023438e+01 7.8775550842285156e+01 4.2085876464843750e+01 -1 -1 1 -9378 3 -7.4000000953674316e-01 3.4525768280029297e+01 8.5904006958007812e+01 4.2582099914550781e+01 0 -1 1 -3610 3 -7.4000000953674316e-01 5.1174293518066406e+01 4.6978977203369141e+01 8.3476417541503906e+01 0 0 -1 -6468 3 -7.4000000953674316e-01 5.7061195373535156e+01 4.6211250305175781e+01 8.2488533020019531e+01 0 0 -1 -85 1 3.7000000476837158e-01 5.2763397216796875e+01 6.5038055419921875e+01 5.3075317382812500e+01 1 -1 -1 -5303 3 -7.4000000953674316e-01 5.1252948760986328e+01 3.3987667083740234e+01 3.6899776458740234e+01 0 0 0 -2312 2 1.8500000238418579e+00 4.0049030303955078e+01 8.0681945800781250e+01 7.6533416748046875e+01 0 -1 0 -5617 3 -7.4000000953674316e-01 5.5550880432128906e+01 3.8740242004394531e+01 4.2217643737792969e+01 0 0 0 -10463 3 -7.4000000953674316e-01 4.3726249694824219e+01 3.9108455657958984e+01 8.2423873901367188e+01 0 0 0 -3648 3 -7.4000000953674316e-01 4.7705844879150391e+01 4.7501720428466797e+01 4.3614498138427734e+01 0 0 0 -3571 3 -7.4000000953674316e-01 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1938 1939 -24265 208 1930 1932 1938 1940 -24266 207 1930 1932 1938 1941 -24267 7 1933 1932 1930 1945 -24268 368 1933 1932 1934 1935 -24269 368 1933 1932 1934 1936 -24270 368 1933 1932 1934 1937 -24271 367 1933 1932 1938 1939 -24272 367 1933 1932 1938 1940 -24273 305 1933 1932 1938 1941 -24274 6 1934 1932 1930 1945 -24275 299 1934 1932 1938 1939 -24276 299 1934 1932 1938 1940 -24277 298 1934 1932 1938 1941 -24278 5 1938 1932 1930 1945 -24279 251 1935 1934 1932 1938 -24280 251 1936 1934 1932 1938 -24281 251 1937 1934 1932 1938 -24282 225 1932 1938 1941 1942 -24283 225 1932 1938 1941 1943 -24284 225 1932 1938 1941 1944 -24285 381 1939 1938 1941 1942 -24286 381 1939 1938 1941 1943 -24287 381 1939 1938 1941 1944 -24288 381 1940 1938 1941 1942 -24289 381 1940 1938 1941 1943 -24290 381 1940 1938 1941 1944 -24291 203 1930 1945 1947 1948 -24292 199 1930 1945 1947 1949 -24293 200 1930 1945 1947 1949 -24294 350 1946 1945 1947 1948 -24295 235 1946 1945 1947 1949 -24296 35 1945 1947 1949 1950 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1985 -24393 275 1980 1983 1984 1986 -24394 128 1980 1983 1989 1988 -24395 52 1980 1983 1989 1990 -24396 57 1984 1983 1989 1988 -24397 51 1984 1983 1989 1990 -24398 345 1983 1984 1986 1987 -24399 134 1983 1984 1986 1988 -24400 130 1985 1984 1983 1989 -24401 357 1985 1984 1986 1987 -24402 135 1985 1984 1986 1988 -24403 131 1986 1984 1983 1989 -24404 60 1984 1986 1988 1989 -24405 53 1984 1986 1988 1994 -24406 129 1987 1986 1988 1989 -24407 54 1987 1986 1988 1994 -24408 50 1986 1988 1989 1990 -24409 425 1986 1988 1994 1995 -24410 44 1986 1988 1994 1996 -24411 127 1989 1988 1994 1995 -24412 42 1989 1988 1994 1996 -24413 347 1983 1989 1988 1986 -24414 49 1983 1989 1988 1994 -24415 346 1983 1989 1990 1991 -24416 43 1983 1989 1990 1992 -24417 127 1988 1989 1990 1991 -24418 42 1988 1989 1990 1992 -24419 48 1990 1989 1988 1994 -24420 126 1989 1990 1992 1993 -24421 38 1989 1990 1992 1996 -24422 423 1991 1990 1992 1993 -24423 40 1991 1990 1992 1996 -24424 37 1990 1992 1996 1994 -24425 40 1990 1992 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15 2005 2004 2002 2009 -24459 359 2005 2004 2007 2008 -24460 15 2006 2004 2002 2009 -24461 359 2006 2004 2007 2008 -24462 16 2007 2004 2002 2009 -24463 203 2002 2009 2011 2012 -24464 199 2002 2009 2011 2013 -24465 200 2002 2009 2011 2013 -24466 350 2010 2009 2011 2012 -24467 235 2010 2009 2011 2013 -24468 366 2030 2032 2034 2035 -24469 297 2030 2032 2034 2036 -24470 297 2030 2032 2034 2040 -24471 442 2030 2032 2044 2045 -24472 439 2030 2032 2044 2046 -24473 365 2033 2032 2034 2035 -24474 296 2033 2032 2034 2036 -24475 296 2033 2032 2034 2040 -24476 409 2033 2032 2044 2045 -24477 408 2033 2032 2044 2046 -24478 206 2034 2032 2044 2045 -24479 205 2034 2032 2044 2046 -24480 209 2032 2034 2036 2037 -24481 209 2032 2034 2036 2038 -24482 209 2032 2034 2036 2039 -24483 209 2032 2034 2040 2041 -24484 209 2032 2034 2040 2042 -24485 209 2032 2034 2040 2043 -24486 7 2035 2034 2032 2044 -24487 368 2035 2034 2036 2037 -24488 368 2035 2034 2036 2038 -24489 368 2035 2034 2036 2039 -24490 368 2035 2034 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5198 5202 5201 -881 18 5247 5245 5249 5248 -882 19 869 867 870 871 -883 19 869 867 871 870 -884 4 872 862 874 873 -885 9 867 864 869 868 -886 17 874 872 876 875 -887 4 892 876 894 893 -888 17 894 892 896 895 -889 4 911 896 913 912 -890 17 913 911 915 914 -891 4 925 915 927 926 -892 17 927 925 929 928 -893 4 944 929 946 945 -894 17 946 944 948 947 -895 4 965 948 967 966 -896 17 967 965 969 968 -897 4 981 969 983 982 -898 17 983 981 985 984 -899 4 995 985 997 996 -900 17 997 995 999 998 -901 4 1011 999 1013 1012 -902 17 1013 1011 1015 1014 -903 4 1028 1015 1030 1029 -904 9 1023 1020 1025 1024 -905 4 1194 1184 1196 1195 -906 17 1196 1194 1198 1197 -907 4 1215 1198 1217 1216 -908 4 1253 1238 1255 1254 -909 17 1255 1253 1257 1256 -910 4 1272 1257 1274 1273 -911 17 1274 1272 1276 1275 -912 17 1307 1305 1309 1308 -913 4 1315 1309 1317 1316 -914 17 1317 1315 1319 1318 -915 4 1331 1319 1333 1332 -916 17 1333 1331 1335 1334 -917 4 1341 1335 1343 1342 -918 17 1343 1341 1345 1344 -919 4 1353 1345 1355 1354 -920 10 1350 1347 1352 1351 -921 4 779 766 781 780 -922 12 5544 5545 5542 5543 -923 12 5553 5554 5551 5552 -924 2 839 831 841 840 -925 12 8580 8581 8578 8579 -926 12 8589 8590 8587 8588 -927 12 8718 8719 8716 8717 -928 12 8727 8728 8725 8726 -929 12 9555 9556 9553 9554 -930 12 9960 9961 9958 9959 -931 17 860 858 862 861 -932 4 5086 5073 5088 5087 -933 4 3714 3708 3716 3715 -934 19 1283 1281 1284 1285 -935 19 1283 1281 1285 1284 -936 17 841 839 843 842 -937 9 1189 1186 1191 1190 -938 19 1025 1023 1026 1027 -939 19 1025 1023 1027 1026 -940 11 1023 1025 1020 1024 -941 17 1030 1028 1032 1031 -942 4 1046 1032 1048 1047 -943 16 1040 1037 1044 1041 -944 16 1042 1039 1044 1043 -945 15 1042 1044 1039 1043 -946 15 1040 1044 1037 1041 -947 17 1048 1046 1050 1049 -948 4 1068 1050 1070 1069 -949 17 5118 5116 5120 5119 -950 17 1070 1068 1072 1071 -951 4 1090 1072 1092 1091 -952 17 1092 1090 1094 1093 -953 4 1109 1094 1111 1110 -954 17 1111 1109 1113 1112 -955 4 1133 1113 1135 1134 -956 17 1135 1133 1137 1136 -957 3 1147 1137 1149 1148 -958 19 1191 1189 1192 1193 -959 19 1191 1189 1193 1192 -960 11 1189 1191 1186 1190 -961 4 5069 5062 5071 5070 -962 17 5071 5069 5073 5072 -963 17 5303 5301 5305 5304 -964 4 5312 5305 5314 5313 -965 17 5314 5312 5316 5315 -966 4 5326 5316 5328 5327 -967 17 5328 5326 5330 5329 -968 4 5340 5330 5342 5341 -969 17 5342 5340 5344 5343 -970 4 5356 5344 5358 5357 -971 17 5358 5356 5360 5359 -972 4 5367 5360 5369 5368 -973 17 5369 5367 5371 5370 -974 4 5389 5371 5391 5390 -975 7 1126 1127 1130 1124 -976 4 1180 1165 1182 1181 -977 4 5418 5407 5420 5419 -978 10 5415 5412 5417 5416 -979 17 5420 5418 5422 5421 -980 4 5432 5422 5434 5433 -981 17 5434 5432 5436 5435 -982 4 5443 5436 5445 5444 -983 17 5445 5443 5447 5446 -984 4 5460 5447 5462 5461 -985 17 5462 5460 5464 5463 -986 4 5476 5464 5478 5477 -987 17 5478 5476 5480 5479 -988 2 1161 1153 1163 1162 -989 17 1182 1180 1184 1183 -990 10 3927 3924 3929 3928 -991 3 5486 5480 5488 5487 -992 4 5116 5106 5118 5117 -993 4 3930 3919 3932 3931 -994 4 5149 5134 5151 5150 -995 17 5151 5149 5153 5152 -996 12 6786 6787 6784 6785 -997 12 6795 6796 6793 6794 -998 12 8175 8176 8173 8174 -999 12 8166 8167 8164 8165 -1000 12 8304 8305 8302 8303 -1001 12 8313 8314 8311 8312 -1002 12 8442 8443 8440 8441 -1003 12 8451 8452 8449 8450 -1004 12 9684 9685 9682 9683 -1005 12 9693 9694 9691 9692 -1006 12 10098 10099 10096 10097 -1007 17 3817 3815 3819 3818 -1008 12 10236 10237 10234 10235 -1009 12 10935 10936 10933 10934 -1010 12 12030 12031 12028 12029 -1011 6 1904 1901 1906 1905 -1012 12 12168 12169 12166 12167 -1013 12 12177 12178 12175 12176 -1014 4 1286 1276 1288 1287 -1015 17 781 779 783 782 -1016 4 4763 4756 4765 4764 -1017 13 19224 19225 5168 19223 -1018 17 5132 5130 5134 5133 -1019 4 5159 5153 5161 5160 -1020 17 5161 5159 5163 5162 -1021 4 5169 5163 5171 5170 -1022 18 5171 5169 5173 5172 -1023 6 5176 5173 5178 5177 -1024 17 5178 5176 5180 5179 -1025 4 5198 5180 5200 5199 -1026 17 5391 5389 5393 5392 -1027 4 5403 5393 5405 5404 -1028 17 5405 5403 5407 5406 -1029 2 5500 5492 5502 5501 -1030 17 5502 5500 5504 5503 -1031 8 5510 5504 5512 5511 -1032 4 5130 5120 5132 5131 -1033 4 1372 1357 1374 1373 -1034 17 4754 4752 4756 4755 diff --git a/examples/gpu/in.gpu.melt.2.5 b/examples/gpu/in.gpu.melt.2.5 deleted file mode 100644 index 65a5ad8099..0000000000 --- a/examples/gpu/in.gpu.melt.2.5 +++ /dev/null @@ -1,31 +0,0 @@ -# 3d Lennard-Jones melt - -variable x index 2 -variable y index 2 -variable z index 2 - -variable xx equal 20*$x -variable yy equal 20*$y -variable zz equal 20*$z - -units lj -atom_style atomic - -lattice fcc 0.8442 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -create_box 1 box -create_atoms 1 box -mass 1 1.0 - -velocity all create 1.44 87287 loop geom - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify delay 0 every 20 check no - -fix 1 all nve - -thermo 100 -run 1000 diff --git a/examples/gpu/in.gpu.melt.5.0 b/examples/gpu/in.gpu.melt.5.0 deleted file mode 100644 index e22f38520d..0000000000 --- a/examples/gpu/in.gpu.melt.5.0 +++ /dev/null @@ -1,31 +0,0 @@ -# 3d Lennard-Jones melt - -variable x index 2 -variable y index 2 -variable z index 2 - -variable xx equal 20*$x -variable yy equal 20*$y -variable zz equal 20*$z - -units lj -atom_style atomic - -lattice fcc 0.8442 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -create_box 1 box -create_atoms 1 box -mass 1 1.0 - -velocity all create 1.44 87287 loop geom - -pair_style lj/cut 5.0 -pair_coeff 1 1 1.0 1.0 5.0 - -neighbor 0.3 bin -neigh_modify delay 0 every 20 check no - -fix 1 all nve - -thermo 100 -run 1000 diff --git a/examples/gpu/in.gpu.phosphate b/examples/gpu/in.gpu.phosphate deleted file mode 100644 index 7621a39fc1..0000000000 --- a/examples/gpu/in.gpu.phosphate +++ /dev/null @@ -1,31 +0,0 @@ -# GI-System - -variable x index 3 -variable y index 3 -variable z index 3 - -units metal -atom_style charge - -read_data data.phosphate - -replicate $x $y $z - -pair_style lj/cut/coul/long 15.0 - -pair_coeff 1 1 0.0 0.29 -pair_coeff 1 2 0.0 0.29 -pair_coeff 1 3 0.000668 2.5738064 -pair_coeff 2 2 0.0 0.29 -pair_coeff 2 3 0.004251 1.91988674 -pair_coeff 3 3 0.012185 2.91706967 - -kspace_style pppm 1e-5 - -neighbor 2.0 bin - -thermo 100 -timestep 0.001 - -fix 1 all npt temp 400 400 0.01 iso 1000.0 1000.0 1.0 -run 200 diff --git a/examples/gpu/in.gpu.rhodo b/examples/gpu/in.gpu.rhodo deleted file mode 100644 index dd25f27224..0000000000 --- a/examples/gpu/in.gpu.rhodo +++ /dev/null @@ -1,33 +0,0 @@ -# Rhodopsin model - -variable x index 2 -variable y index 2 -variable z index 2 - -units real -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.rhodo - -replicate $x $y $z - -fix 1 all shake 0.0001 5 0 m 1.0 a 232 -fix 2 all npt temp 300.0 300.0 100.0 & - z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1 - -special_bonds charmm - -thermo 100 -thermo_style multi -timestep 2.0 - -run 200 diff --git a/examples/gpu/log.gpu.melt.2.5.1Feb14.linux.1 b/examples/gpu/log.gpu.melt.2.5.1Feb14.linux.1 deleted file mode 100644 index 7324347833..0000000000 --- a/examples/gpu/log.gpu.melt.2.5.1Feb14.linux.1 +++ /dev/null @@ -1,80 +0,0 @@ -LAMMPS (1 Feb 2014) -# 3d Lennard-Jones melt - -newton off -package gpu force/neigh 0 1 1 - -variable x index 2 -variable y index 2 -variable z index 2 - -variable xx equal 20*$x -variable xx equal 20*2 -variable yy equal 20*$y -variable yy equal 20*2 -variable zz equal 20*$z -variable zz equal 20*2 - -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 ${xx} 0 ${yy} 0 ${zz} -region box block 0 40 0 ${yy} 0 ${zz} -region box block 0 40 0 40 0 ${zz} -region box block 0 40 0 40 0 40 -create_box 1 box -Created orthogonal box = (0 0 0) to (67.1838 67.1838 67.1838) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 256000 atoms -mass 1 1.0 - -velocity all create 1.44 87287 loop geom - -pair_style lj/cut/gpu 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify delay 0 every 20 check no - -fix 1 all nve - -thermo 100 -run 1000 -Memory usage per processor = 46.8462 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.44 -6.7733683 0 -4.6133768 -5.0196737 - 100 0.75865617 -5.760326 0 -4.6223462 0.19586079 - 200 0.75643086 -5.7572859 0 -4.6226441 0.22641241 - 300 0.74927423 -5.7463997 0 -4.6224927 0.29737707 - 400 0.74049393 -5.7329259 0 -4.6221893 0.3776681 - 500 0.73092107 -5.7182622 0 -4.6218849 0.46900655 - 600 0.72320925 -5.7064076 0 -4.6215979 0.53444495 - 700 0.71560947 -5.6946702 0 -4.6212602 0.59905402 - 800 0.71306623 -5.6906095 0 -4.6210143 0.62859381 - 900 0.70675364 -5.6807352 0 -4.6206089 0.68471945 - 1000 0.7044073 -5.6771664 0 -4.6205596 0.70033364 -Loop time of 21.016 on 1 procs for 1000 steps with 256000 atoms - -Pair time (%) = 13.4638 (64.0646) -Neigh time (%) = 6.74725e-05 (0.000321052) -Comm time (%) = 1.09447 (5.20779) -Outpt time (%) = 0.0103211 (0.0491108) -Other time (%) = 6.44732 (30.6781) - -Nlocal: 256000 ave 256000 max 256000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 69917 ave 69917 max 69917 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 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Neighbor list builds = 50 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - diff --git a/examples/gpu/log.gpu.melt.2.5.1Feb14.linux.4 b/examples/gpu/log.gpu.melt.2.5.1Feb14.linux.4 deleted file mode 100644 index 843d922854..0000000000 --- a/examples/gpu/log.gpu.melt.2.5.1Feb14.linux.4 +++ /dev/null @@ -1,80 +0,0 @@ -LAMMPS (1 Feb 2014) -# 3d Lennard-Jones melt - -newton off -package gpu force/neigh 0 1 1 - -variable x index 2 -variable y index 2 -variable z index 2 - -variable xx equal 20*$x -variable xx equal 20*2 -variable yy equal 20*$y -variable yy equal 20*2 -variable zz equal 20*$z -variable zz equal 20*2 - -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 ${xx} 0 ${yy} 0 ${zz} -region box block 0 40 0 ${yy} 0 ${zz} -region box block 0 40 0 40 0 ${zz} -region box block 0 40 0 40 0 40 -create_box 1 box -Created orthogonal box = (0 0 0) to (67.1838 67.1838 67.1838) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 256000 atoms -mass 1 1.0 - -velocity all create 1.44 87287 loop geom - -pair_style lj/cut/gpu 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify delay 0 every 20 check no - -fix 1 all nve - -thermo 100 -run 1000 -Memory usage per processor = 14.5208 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.44 -6.7733683 0 -4.6133768 -5.0196737 - 100 0.75865617 -5.760326 0 -4.6223462 0.19586079 - 200 0.75643087 -5.7572859 0 -4.6226441 0.2264124 - 300 0.74927423 -5.7463997 0 -4.6224927 0.29737713 - 400 0.7404939 -5.7329258 0 -4.6221893 0.37766836 - 500 0.73092104 -5.7182626 0 -4.6218853 0.46900587 - 600 0.72320865 -5.7064076 0 -4.6215989 0.53444677 - 700 0.71560468 -5.6946635 0 -4.6212607 0.59907258 - 800 0.7130474 -5.6905859 0 -4.621019 0.62875333 - 900 0.70683795 -5.680864 0 -4.6206112 0.6839564 - 1000 0.70454326 -5.6773491 0 -4.6205384 0.69975744 -Loop time of 8.72938 on 4 procs for 1000 steps with 256000 atoms - -Pair time (%) = 5.30046 (60.7198) -Neigh time (%) = 5.78761e-05 (0.000663004) -Comm time (%) = 1.62433 (18.6076) -Outpt time (%) = 0.0129588 (0.14845) -Other time (%) = 1.79157 (20.5235) - -Nlocal: 64000 ave 64066 max 63924 min -Histogram: 1 0 1 0 0 0 0 0 0 2 -Nghost: 30535 ave 30559 max 30518 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 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Neighbor list builds = 50 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - diff --git a/examples/gpu/log.gpu.melt.5.0.1Feb14.linux.1 b/examples/gpu/log.gpu.melt.5.0.1Feb14.linux.1 deleted file mode 100644 index 813c2c0b2b..0000000000 --- a/examples/gpu/log.gpu.melt.5.0.1Feb14.linux.1 +++ /dev/null @@ -1,80 +0,0 @@ -LAMMPS (1 Feb 2014) -# 3d Lennard-Jones melt - -newton off -package gpu force/neigh 0 1 1 threads_per_atom 8 - -variable x index 2 -variable y index 2 -variable z index 2 - -variable xx equal 20*$x -variable xx equal 20*2 -variable yy equal 20*$y -variable yy equal 20*2 -variable zz equal 20*$z -variable zz equal 20*2 - -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 ${xx} 0 ${yy} 0 ${zz} -region box block 0 40 0 ${yy} 0 ${zz} -region box block 0 40 0 40 0 ${zz} -region box block 0 40 0 40 0 40 -create_box 1 box -Created orthogonal box = (0 0 0) to (67.1838 67.1838 67.1838) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 256000 atoms -mass 1 1.0 - -velocity all create 1.44 87287 loop geom - -pair_style lj/cut/gpu 5.0 -pair_coeff 1 1 1.0 1.0 5.0 - -neighbor 0.3 bin -neigh_modify delay 0 every 20 check no - -fix 1 all nve - -thermo 100 -run 1000 -Memory usage per processor = 58.5717 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.44 -7.1616931 0 -5.0017016 -5.6743465 - 100 0.75998441 -6.1430228 0 -5.0030506 -0.43702263 - 200 0.75772859 -6.1397321 0 -5.0031437 -0.40563811 - 300 0.75030002 -6.1286578 0 -5.0032122 -0.33104717 - 400 0.73999054 -6.1132463 0 -5.0032649 -0.24001424 - 500 0.73224838 -6.1016938 0 -5.0033255 -0.16524979 - 600 0.72455889 -6.0902001 0 -5.003366 -0.099949772 - 700 0.71911385 -6.0820798 0 -5.0034133 -0.046759186 - 800 0.71253787 -6.0722342 0 -5.0034316 0.0019671065 - 900 0.70835425 -6.0659819 0 -5.0034546 0.037482543 - 1000 0.70648171 -6.0631852 0 -5.0034668 0.057159495 -Loop time of 53.1575 on 1 procs for 1000 steps with 256000 atoms - -Pair time (%) = 45.4859 (85.5682) -Neigh time (%) = 7.9155e-05 (0.000148907) -Comm time (%) = 1.40304 (2.63941) -Outpt time (%) = 0.00999498 (0.0188026) -Other time (%) = 6.25847 (11.7734) - -Nlocal: 256000 ave 256000 max 256000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 141542 ave 141542 max 141542 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 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Neighbor list builds = 50 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - diff --git a/examples/gpu/log.gpu.melt.5.0.1Feb14.linux.4 b/examples/gpu/log.gpu.melt.5.0.1Feb14.linux.4 deleted file mode 100644 index d3d0ced4ae..0000000000 --- a/examples/gpu/log.gpu.melt.5.0.1Feb14.linux.4 +++ /dev/null @@ -1,80 +0,0 @@ -LAMMPS (1 Feb 2014) -# 3d Lennard-Jones melt - -newton off -package gpu force/neigh 0 1 1 threads_per_atom 8 - -variable x index 2 -variable y index 2 -variable z index 2 - -variable xx equal 20*$x -variable xx equal 20*2 -variable yy equal 20*$y -variable yy equal 20*2 -variable zz equal 20*$z -variable zz equal 20*2 - -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 ${xx} 0 ${yy} 0 ${zz} -region box block 0 40 0 ${yy} 0 ${zz} -region box block 0 40 0 40 0 ${zz} -region box block 0 40 0 40 0 40 -create_box 1 box -Created orthogonal box = (0 0 0) to (67.1838 67.1838 67.1838) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 256000 atoms -mass 1 1.0 - -velocity all create 1.44 87287 loop geom - -pair_style lj/cut/gpu 5.0 -pair_coeff 1 1 1.0 1.0 5.0 - -neighbor 0.3 bin -neigh_modify delay 0 every 20 check no - -fix 1 all nve - -thermo 100 -run 1000 -Memory usage per processor = 20.382 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.44 -7.1616931 0 -5.0017016 -5.6743465 - 100 0.75998441 -6.1430228 0 -5.0030506 -0.43702263 - 200 0.75772859 -6.1397321 0 -5.0031437 -0.40563811 - 300 0.75030002 -6.1286578 0 -5.0032122 -0.33104718 - 400 0.73999055 -6.1132463 0 -5.0032649 -0.24001425 - 500 0.73224835 -6.1016938 0 -5.0033256 -0.16524973 - 600 0.72455878 -6.0902 0 -5.0033661 -0.099949172 - 700 0.71911606 -6.0820833 0 -5.0034134 -0.046771469 - 800 0.71253754 -6.0722337 0 -5.0034316 0.0019725827 - 900 0.70832904 -6.0659437 0 -5.0034543 0.03758241 - 1000 0.70634002 -6.062973 0 -5.0034671 0.057951142 -Loop time of 26.0448 on 4 procs for 1000 steps with 256000 atoms - -Pair time (%) = 18.6673 (71.674) -Neigh time (%) = 6.55651e-05 (0.00025174) -Comm time (%) = 5.797 (22.2578) -Outpt time (%) = 0.0719919 (0.276416) -Other time (%) = 1.50839 (5.79152) - -Nlocal: 64000 ave 64092 max 63823 min -Histogram: 1 0 0 0 0 0 1 0 0 2 -Nghost: 64384.2 ave 64490 max 64211 min -Histogram: 1 0 0 0 0 0 1 0 1 1 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Neighbor list builds = 50 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - diff --git a/examples/gpu/log.gpu.phosphate.1Feb14.linux.1 b/examples/gpu/log.gpu.phosphate.1Feb14.linux.1 deleted file mode 100644 index 7298d35314..0000000000 --- a/examples/gpu/log.gpu.phosphate.1Feb14.linux.1 +++ /dev/null @@ -1,80 +0,0 @@ -LAMMPS (1 Feb 2014) -# GI-System - -units metal -newton off -package gpu force/neigh 0 1 1 - -atom_style charge -read_data data.phosphate - orthogonal box = (33.0201 33.0201 33.0201) to (86.9799 86.9799 86.9799) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 10950 atoms - reading velocities ... - 10950 velocities - -replicate 3 3 3 - orthogonal box = (33.0201 33.0201 33.0201) to (194.899 194.899 194.899) - 1 by 1 by 1 MPI processor grid - 295650 atoms - -pair_style lj/cut/coul/long/gpu 15.0 - -pair_coeff 1 1 0.0 0.29 -pair_coeff 1 2 0.0 0.29 -pair_coeff 1 3 0.000668 2.5738064 -pair_coeff 2 2 0.0 0.29 -pair_coeff 2 3 0.004251 1.91988674 -pair_coeff 3 3 0.012185 2.91706967 - -kspace_style pppm/gpu 1e-5 - -neighbor 2.0 bin - -thermo 100 - -timestep 0.001 - -fix 1 all npt temp 400 400 0.01 iso 1000.0 1000.0 1.0 -run 200 -PPPM initialization ... - G vector (1/distance) = 0.210051 - grid = 108 108 108 - stencil order = 5 - estimated absolute RMS force accuracy = 0.000178801 - estimated relative force accuracy = 1.24171e-05 - using double precision FFTs - 3d grid and FFT values/proc = 1520875 1259712 -Memory usage per processor = 266.927 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 400.30257 -2381941.6 0 -2366643.8 -449.96842 4242016.4 - 100 411.69681 -2392428.5 0 -2376695.3 7046.698 4308883.5 - 200 401.28392 -2394152.5 0 -2378817.2 3243.2685 4334284.4 -Loop time of 154.943 on 1 procs for 200 steps with 295650 atoms - -Pair time (%) = 12.0178 (7.75625) -Kspce time (%) = 80.3771 (51.8753) -Neigh time (%) = 0.0138304 (0.00892614) -Comm time (%) = 0.348981 (0.225232) -Outpt time (%) = 0.00180006 (0.00116176) -Other time (%) = 62.1834 (40.1331) - -FFT time (% of Kspce) = 56.9885 (70.9013) -FFT Gflps 3d (1d only) = 1.24196 3.00739 - -Nlocal: 295650 ave 295650 max 295650 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 226982 ave 226982 max 226982 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 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Neighbor list builds = 6 -Dangerous builds = 0 -unfix 1 - -Please see the log.cite file for references relevant to this simulation - diff --git a/examples/gpu/log.gpu.phosphate.1Feb14.linux.4 b/examples/gpu/log.gpu.phosphate.1Feb14.linux.4 deleted file mode 100644 index 421c74cae6..0000000000 --- a/examples/gpu/log.gpu.phosphate.1Feb14.linux.4 +++ /dev/null @@ -1,80 +0,0 @@ -LAMMPS (1 Feb 2014) -# GI-System - -units metal -newton off -package gpu force/neigh 0 1 1 - -atom_style charge -read_data data.phosphate - orthogonal box = (33.0201 33.0201 33.0201) to (86.9799 86.9799 86.9799) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 10950 atoms - reading velocities ... - 10950 velocities - -replicate 3 3 3 - orthogonal box = (33.0201 33.0201 33.0201) to (194.899 194.899 194.899) - 2 by 1 by 2 MPI processor grid - 295650 atoms - -pair_style lj/cut/coul/long/gpu 15.0 - -pair_coeff 1 1 0.0 0.29 -pair_coeff 1 2 0.0 0.29 -pair_coeff 1 3 0.000668 2.5738064 -pair_coeff 2 2 0.0 0.29 -pair_coeff 2 3 0.004251 1.91988674 -pair_coeff 3 3 0.012185 2.91706967 - -kspace_style pppm/gpu 1e-5 - -neighbor 2.0 bin - -thermo 100 - -timestep 0.001 - -fix 1 all npt temp 400 400 0.01 iso 1000.0 1000.0 1.0 -run 200 -PPPM initialization ... - G vector (1/distance) = 0.210051 - grid = 108 108 108 - stencil order = 5 - estimated absolute RMS force accuracy = 0.000178801 - estimated relative force accuracy = 1.24171e-05 - using double precision FFTs - 3d grid and FFT values/proc = 427915 314928 -Memory usage per processor = 80.0769 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 400.30257 -2381941.6 0 -2366643.8 -449.96842 4242016.4 - 100 411.69681 -2392428.5 0 -2376695.3 7046.698 4308883.5 - 200 401.28392 -2394152.5 0 -2378817.2 3243.2685 4334284.4 -Loop time of 56.1151 on 4 procs for 200 steps with 295650 atoms - -Pair time (%) = 4.55937 (8.12503) -Kspce time (%) = 34.5442 (61.5596) -Neigh time (%) = 0.00624901 (0.0111361) -Comm time (%) = 0.470437 (0.838343) -Outpt time (%) = 0.000446558 (0.000795789) -Other time (%) = 16.5344 (29.4651) - -FFT time (% of Kspce) = 22.6526 (65.5758) -FFT Gflps 3d (1d only) = 3.12448 11.5533 - -Nlocal: 73912.5 ave 74223 max 73638 min -Histogram: 1 1 0 0 0 0 0 1 0 1 -Nghost: 105257 ave 105797 max 104698 min -Histogram: 1 0 0 1 0 0 1 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Neighbor list builds = 6 -Dangerous builds = 0 -unfix 1 - -Please see the log.cite file for references relevant to this simulation - diff --git a/examples/gpu/log.gpu.rhodo.1Feb14.linux.1 b/examples/gpu/log.gpu.rhodo.1Feb14.linux.1 deleted file mode 100644 index 858e7f0542..0000000000 --- a/examples/gpu/log.gpu.rhodo.1Feb14.linux.1 +++ /dev/null @@ -1,135 +0,0 @@ -LAMMPS (1 Feb 2014) -# Rhodopsin model - -newton off -package gpu force/neigh 0 1 1 - -variable x index 2 -variable y index 2 -variable z index 2 - -units real -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/gpu 8.0 10.0 -pair_modify mix arithmetic -kspace_style pppm/gpu 1e-4 - -read_data data.rhodo - orthogonal box = (-27.5 -38.5 -36.2676) to (27.5 38.5 36.2645) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 32000 atoms - reading velocities ... - 32000 velocities - scanning bonds ... - 4 = max bonds/atom - scanning angles ... - 18 = max angles/atom - scanning dihedrals ... - 40 = max dihedrals/atom - scanning impropers ... - 4 = 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 - -replicate $x $y $z -replicate 2 $y $z -replicate 2 2 $z -replicate 2 2 2 - orthogonal box = (-27.5 -38.5 -36.2676) to (82.5 115.5 108.797) - 1 by 1 by 1 MPI processor grid - 256000 atoms - 221784 bonds - 323736 angles - 454632 dihedrals - 8272 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 - 12936 = # of size 2 clusters - 29064 = # of size 3 clusters - 5976 = # of size 4 clusters - 33864 = # 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 100 -thermo_style multi -timestep 2.0 - -run 200 -PPPM initialization ... - G vector (1/distance) = 0.245959 - grid = 48 64 60 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0410392 - estimated relative force accuracy = 0.000123588 - using double precision FFTs - 3d grid and FFT values/proc = 237705 184320 -Memory usage per processor = 760.048 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = 157024.0504 KinEng = 172792.6155 Temp = 301.1796 -PotEng = -15768.5651 E_bond = 28164.9917 E_angle = 117224.0742 -E_dihed = 61174.8491 E_impro = 3752.0273 E_vdwl = 10108.6323 -E_coul = 1894295.6635 E_long = -2130488.8032 Press = 9562.1557 -Volume = 2457390.7959 ----------------- Step 100 ----- CPU = 36.3779 (sec) ---------------- -TotEng = -233301.6813 KinEng = 123222.9259 Temp = 214.7790 -PotEng = -356524.6072 E_bond = 13098.4672 E_angle = 56766.9111 -E_dihed = 45556.8240 E_impro = 1313.9378 E_vdwl = -40863.9278 -E_coul = 1705084.7672 E_long = -2137481.5867 Press = -1634.3912 -Volume = 2522232.6302 ----------------- Step 200 ----- CPU = 70.7784 (sec) ---------------- -TotEng = -308342.0030 KinEng = 108937.4160 Temp = 189.8792 -PotEng = -417279.4189 E_bond = 9579.0134 E_angle = 47373.6274 -E_dihed = 39847.4817 E_impro = 967.6755 E_vdwl = -23635.2960 -E_coul = 1646633.4711 E_long = -2138045.3918 Press = -1185.9327 -Volume = 2554683.1533 -Loop time of 70.7784 on 1 procs for 200 steps with 256000 atoms - -Pair time (%) = 10.0374 (14.1815) -Bond time (%) = 27.2471 (38.4963) -Kspce time (%) = 7.19169 (10.1608) -Neigh time (%) = 5.43951 (7.68527) -Comm time (%) = 0.681534 (0.962912) -Outpt time (%) = 0.00139809 (0.0019753) -Other time (%) = 20.1798 (28.5112) - -FFT time (% of Kspce) = 5.17983 (72.0253) -FFT Gflps 3d (1d only) = 1.72575 2.95071 - -Nlocal: 256000 ave 256000 max 256000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 161662 ave 161662 max 161662 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 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Ave special neighs/atom = 7.43187 -Neighbor list builds = 31 -Dangerous builds = 12 - -Please see the log.cite file for references relevant to this simulation - diff --git a/examples/gpu/log.gpu.rhodo.1Feb14.linux.4 b/examples/gpu/log.gpu.rhodo.1Feb14.linux.4 deleted file mode 100644 index 959fe7b56a..0000000000 --- a/examples/gpu/log.gpu.rhodo.1Feb14.linux.4 +++ /dev/null @@ -1,135 +0,0 @@ -LAMMPS (1 Feb 2014) -# Rhodopsin model - -newton off -package gpu force/neigh 0 1 1 - -variable x index 2 -variable y index 2 -variable z index 2 - -units real -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/gpu 8.0 10.0 -pair_modify mix arithmetic -kspace_style pppm/gpu 1e-4 - -read_data data.rhodo - orthogonal box = (-27.5 -38.5 -36.2676) to (27.5 38.5 36.2645) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 32000 atoms - reading velocities ... - 32000 velocities - scanning bonds ... - 4 = max bonds/atom - scanning angles ... - 18 = max angles/atom - scanning dihedrals ... - 40 = max dihedrals/atom - scanning impropers ... - 4 = 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 - -replicate $x $y $z -replicate 2 $y $z -replicate 2 2 $z -replicate 2 2 2 - orthogonal box = (-27.5 -38.5 -36.2676) to (82.5 115.5 108.797) - 1 by 2 by 2 MPI processor grid - 256000 atoms - 221784 bonds - 323736 angles - 454632 dihedrals - 8272 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 - 12936 = # of size 2 clusters - 29064 = # of size 3 clusters - 5976 = # of size 4 clusters - 33864 = # 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 100 -thermo_style multi -timestep 2.0 - -run 200 -PPPM initialization ... - G vector (1/distance) = 0.245959 - grid = 48 64 60 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0410392 - estimated relative force accuracy = 0.000123588 - using double precision FFTs - 3d grid and FFT values/proc = 68635 46080 -Memory usage per processor = 250.358 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = 157024.0504 KinEng = 172792.6155 Temp = 301.1796 -PotEng = -15768.5651 E_bond = 28164.9917 E_angle = 117224.0742 -E_dihed = 61174.8491 E_impro = 3752.0273 E_vdwl = 10108.6323 -E_coul = 1894295.6635 E_long = -2130488.8032 Press = 9562.1557 -Volume = 2457390.7959 ----------------- Step 100 ----- CPU = 12.3409 (sec) ---------------- -TotEng = -233301.6797 KinEng = 123222.9259 Temp = 214.7790 -PotEng = -356524.6057 E_bond = 13098.4672 E_angle = 56766.9111 -E_dihed = 45556.8240 E_impro = 1313.9378 E_vdwl = -40863.9278 -E_coul = 1705084.7688 E_long = -2137481.5867 Press = -1634.3910 -Volume = 2522232.6302 ----------------- Step 200 ----- CPU = 23.6590 (sec) ---------------- -TotEng = -308341.9699 KinEng = 108937.4196 Temp = 189.8792 -PotEng = -417279.3895 E_bond = 9579.0134 E_angle = 47373.6274 -E_dihed = 39847.4807 E_impro = 967.6755 E_vdwl = -23635.2996 -E_coul = 1646633.5046 E_long = -2138045.3916 Press = -1185.9299 -Volume = 2554683.1519 -Loop time of 23.6591 on 4 procs for 200 steps with 256000 atoms - -Pair time (%) = 4.81669 (20.3587) -Bond time (%) = 6.52579 (27.5826) -Kspce time (%) = 4.48765 (18.968) -Neigh time (%) = 1.3238 (5.5953) -Comm time (%) = 0.490551 (2.07342) -Outpt time (%) = 0.000454485 (0.00192098) -Other time (%) = 6.01414 (25.42) - -FFT time (% of Kspce) = 1.77734 (39.6051) -FFT Gflps 3d (1d only) = 5.02949 11.6654 - -Nlocal: 64000 ave 64001 max 63999 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Nghost: 70656.5 ave 70660 max 70654 min -Histogram: 1 0 0 2 0 0 0 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Ave special neighs/atom = 7.43187 -Neighbor list builds = 31 -Dangerous builds = 12 - -Please see the log.cite file for references relevant to this simulation -