From 269007540569589aa7c81d9ba1a4b93d34b8c95d Mon Sep 17 00:00:00 2001 From: mkanski Date: Mon, 8 Jan 2018 14:38:24 +0100 Subject: [PATCH 1/8] Performance increase for charge-implicit ReaxFF/changed cutoff selection --- potentials/ffield.ci-reax.CH | 78 +++++++++++++++++++++++++++++++++++ src/USER-REAXC/pair_reaxc.cpp | 2 +- 2 files changed, 79 insertions(+), 1 deletion(-) create mode 100644 potentials/ffield.ci-reax.CH diff --git a/potentials/ffield.ci-reax.CH b/potentials/ffield.ci-reax.CH new file mode 100644 index 0000000000..71672c2c62 --- /dev/null +++ b/potentials/ffield.ci-reax.CH @@ -0,0 +1,78 @@ +DATE: 2017-03-20 CONTRIBUTOR: Michal Kanski + 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/src/USER-REAXC/pair_reaxc.cpp b/src/USER-REAXC/pair_reaxc.cpp index 7c135463ad..8acbdbb1bf 100644 --- a/src/USER-REAXC/pair_reaxc.cpp +++ b/src/USER-REAXC/pair_reaxc.cpp @@ -387,7 +387,7 @@ void PairReaxC::init_style( ) neighbor->requests[irequest]->newton = 2; neighbor->requests[irequest]->ghost = 1; - cutmax = MAX3(control->nonb_cut, control->hbond_cut, 2*control->bond_cut); + cutmax = MAX3(control->nonb_cut, control->hbond_cut, control->bond_cut); for( int i = 0; i < LIST_N; ++i ) lists[i].allocated = 0; From b96100c0b7a0334548fa741ab01dcffdb6b1ed1b Mon Sep 17 00:00:00 2001 From: mkanski Date: Mon, 8 Jan 2018 14:42:43 +0100 Subject: [PATCH 2/8] Fixed header for the force field file --- potentials/ffield.ci-reax.CH | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/potentials/ffield.ci-reax.CH b/potentials/ffield.ci-reax.CH index 71672c2c62..ebbea2065b 100644 --- a/potentials/ffield.ci-reax.CH +++ b/potentials/ffield.ci-reax.CH @@ -1,4 +1,4 @@ -DATE: 2017-03-20 CONTRIBUTOR: Michal Kanski +DATE: 2017-11-20 CONTRIBUTOR: Michal Kanski Development of a Charge-Implicit ReaxFF Potential for Hydrocarbon Systems DOI: 10.1021/acs.jpclett.7b03155 39 ! Number of general parameters 50.0000 !p(boc1) 9.5469 !p(boc2) From a5d401e164227b8e092b7887eb9c1674b710e58a Mon Sep 17 00:00:00 2001 From: mkanski Date: Mon, 8 Jan 2018 14:46:32 +0100 Subject: [PATCH 3/8] Fixed header for the force field file --- potentials/ffield.ci-reax.CH | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/potentials/ffield.ci-reax.CH b/potentials/ffield.ci-reax.CH index ebbea2065b..b7472538f5 100644 --- a/potentials/ffield.ci-reax.CH +++ b/potentials/ffield.ci-reax.CH @@ -1,4 +1,4 @@ -DATE: 2017-11-20 CONTRIBUTOR: Michal Kanski Development of a Charge-Implicit ReaxFF Potential for Hydrocarbon Systems DOI: 10.1021/acs.jpclett.7b03155 +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 DOI: 10.1021/acs.jpclett.7b03155 39 ! Number of general parameters 50.0000 !p(boc1) 9.5469 !p(boc2) From e26c1706795a4b65fe1358bcf1df2c798fe7270f Mon Sep 17 00:00:00 2001 From: mkanski Date: Tue, 9 Jan 2018 15:08:08 +0100 Subject: [PATCH 4/8] Added example and tabulated close-range correction --- examples/reax/ci-reaxFF/CH4.dat | 649 + examples/reax/ci-reaxFF/ci-reaxFF_ZBL.dat | 27016 ++++++++++++++++++++ examples/reax/ci-reaxFF/control | 1 + examples/reax/ci-reaxFF/ffield.ci-reax.CH | 78 + examples/reax/ci-reaxFF/input.in | 19 + examples/reax/ci-reaxFF/log.23Oct17.g++.1 | 84 + potentials/ci-reaxFF_ZBL.dat | 27016 ++++++++++++++++++++ 7 files changed, 54863 insertions(+) create mode 100644 examples/reax/ci-reaxFF/CH4.dat create mode 100644 examples/reax/ci-reaxFF/ci-reaxFF_ZBL.dat create mode 100644 examples/reax/ci-reaxFF/control create mode 100644 examples/reax/ci-reaxFF/ffield.ci-reax.CH create mode 100644 examples/reax/ci-reaxFF/input.in create mode 100644 examples/reax/ci-reaxFF/log.23Oct17.g++.1 create mode 100644 potentials/ci-reaxFF_ZBL.dat diff --git a/examples/reax/ci-reaxFF/CH4.dat b/examples/reax/ci-reaxFF/CH4.dat new file mode 100644 index 0000000000..0e6b95c76d --- /dev/null +++ b/examples/reax/ci-reaxFF/CH4.dat @@ -0,0 +1,649 @@ +LAMMPS data file via write_data, version 23 Oct 2017, timestep = 100000 + +315 atoms +2 atom types + +0.0000000000000000e+00 2.0000000000000000e+01 xlo xhi +0.0000000000000000e+00 2.0000000000000000e+01 ylo yhi +0.0000000000000000e+00 2.0000000000000000e+01 zlo zhi + +Masses + +1 12.011 +2 1.008 + +Atoms # charge + +175 2 0.0000000000000000e+00 5.3453687209469996e+00 5.5862726787962940e+00 4.0849785930715354e+00 1 0 0 +103 2 0.0000000000000000e+00 1.3073645814185417e+00 3.7206017715158937e+00 3.8524713056132751e+00 0 0 -1 +275 2 0.0000000000000000e+00 4.5600071648073301e+00 3.2329990023327824e+00 1.4821360978767673e+00 1 0 0 +271 1 0.0000000000000000e+00 4.5843986967581722e+00 3.9176387402395871e+00 5.8099831361575494e-01 1 0 0 +272 2 0.0000000000000000e+00 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-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/input.in b/examples/reax/ci-reaxFF/input.in new file mode 100644 index 0000000000..b3a2406a56 --- /dev/null +++ b/examples/reax/ci-reaxFF/input.in @@ -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.23Oct17.g++.1 b/examples/reax/ci-reaxFF/log.23Oct17.g++.1 new file mode 100644 index 0000000000..1be46a9699 --- /dev/null +++ b/examples/reax/ci-reaxFF/log.23Oct17.g++.1 @@ -0,0 +1,84 @@ +LAMMPS (23 Oct 2017) +#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 +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 21.5509 on 1 procs for 3000 steps with 315 atoms + +Performance: 3.007 ns/day, 7.982 hours/ns, 139.205 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 | 21.315 | 21.315 | 21.315 | 0.0 | 98.91 +Neigh | 0.17846 | 0.17846 | 0.17846 | 0.0 | 0.83 +Comm | 0.028676 | 0.028676 | 0.028676 | 0.0 | 0.13 +Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 +Modify | 0.018969 | 0.018969 | 0.018969 | 0.0 | 0.09 +Other | | 0.009438 | | | 0.04 + +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: 0:00:21 diff --git a/potentials/ci-reaxFF_ZBL.dat b/potentials/ci-reaxFF_ZBL.dat new file mode 100644 index 0000000000..3a6121765a --- /dev/null +++ b/potentials/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 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 0.0015 7841356.0325410198420286 5312192710.107365608215 +16 0.0016 7342305.3928770115599036 4668820083.172800064087 +17 0.0017 6902083.9522572997957468 4135608729.221432685852 +18 0.0018 6510864.8878811988979578 3688772558.300591945648 +19 0.0019 6160895.4975742120295763 3310615247.839136600494 +20 0.0020 5845977.1959049208089709 2987750785.546697139740 +21 0.0021 5561094.5383900227025151 2709902364.751267433167 +22 0.0022 5302145.7016517221927643 2469074370.014742851257 +23 0.0023 5065743.4504847163334489 2258970653.325372219086 +24 0.0024 4849065.9777920646592975 2074578800.527655124664 +25 0.0025 4649743.6185463266447186 1911868384.387100934982 +26 0.0026 4465771.7574866404756904 1767568836.806629180908 +27 0.0027 4295443.1253810226917267 1639003805.305733680725 +28 0.0028 4137294.6273328629322350 1523966155.657470941544 +29 0.0029 3990065.1890978142619133 1420622609.043505668640 +30 0.0030 3852662.0462463209405541 1327440247.986360788345 +31 0.0031 3724133.5667513096705079 1243129341.913863420486 +32 0.0032 3603647.1757315262220800 1166598478.481804847717 +33 0.0033 3490471.2985971784219146 1096919064.205148696899 +34 0.0034 3383960.4942189888097346 1033297023.358639001846 +35 0.0035 3283543.1393463956192136 975050074.093221902847 +36 0.0036 3188711.1676347297616303 921589360.140090346336 +37 0.0037 3099011.4741543838754296 872404509.466831564903 +38 0.0038 3014038.6782713006250560 827051408.194830298424 +39 0.0039 2933429.0008542295545340 785142140.146594524384 +40 0.0040 2856855.0606238106265664 746336664.461784839630 +41 0.0041 2784021.4325809990987182 710335896.394444227219 +42 0.0042 2714660.8413970507681370 676875927.284519672394 +43 0.0043 2648530.8863182244822383 645723174.292006373405 +44 0.0044 2585411.2129628695547581 616670292.815091490746 +45 0.0045 2525101.0624447474256158 589532717.547348499298 +46 0.0046 2467417.1403642711229622 564145724.062177419662 +47 0.0047 2412191.7579967323690653 540361923.288598895073 +48 0.0048 2359271.2059573763981462 518049117.498517572880 +49 0.0049 2308514.3271125094033778 497088459.398825407028 +50 0.0050 2259791.2608262123540044 477372866.327112913132 +51 0.0051 2212982.3350130864419043 458805649.935401201248 +52 0.0052 2167977.0860895505174994 441299328.535312891006 +53 0.0053 2124673.3899228563532233 424774594.798573791981 +54 0.0054 2082976.6893821978010237 409159416.014601945877 +55 0.0055 2042799.3061913230922073 394388247.802890300751 +56 0.0056 2004059.8265401863027364 380401345.219845533371 +57 0.0057 1966682.5513935508206487 367144157.712863326073 +58 0.0058 1930597.0036850054748356 354566796.458043813705 +59 0.0059 1895737.4856445277109742 342623564.351513803005 +60 0.0060 1862042.6804083823226392 331272540.371394515038 +61 0.0061 1829455.2928278464823961 320475211.239321410656 +62 0.0062 1797921.7250494603067636 310196144.328400433064 +63 0.0063 1767391.7830019276589155 300402696.622253715992 +64 0.0064 1737818.4104080882389098 291064755.254535496235 +65 0.0065 1709157.4473567360546440 282154505.772510051727 +66 0.0066 1681367.4108286083210260 273646224.790042877197 +67 0.0067 1654409.2948821100872010 265516094.139922231436 +68 0.0068 1628246.3884743598755449 257742034.015083491802 +69 0.0069 1602844.1091279410757124 250303552.913291782141 +70 0.0070 1578169.8508583344519138 243181612.478841125965 +71 0.0071 1554192.8449556564446539 236358505.574718356133 +72 0.0072 1530884.0323706436902285 229817746.125537037849 +73 0.0073 1508215.9465918538626283 223543969.450260490179 +74 0.0074 1486162.6060214177705348 217522841.958459645510 +75 0.0075 1464699.4149625913705677 211740979.218068152666 +76 0.0076 1443803.0724257221445441 206185871.519318282604 +77 0.0077 1423451.4880416989326477 200845816.161146849394 +78 0.0078 1403623.7044448878150433 195709855.775073289871 +79 0.0079 1384299.8255521801766008 190767722.079080611467 +80 0.0080 1365460.9502221292350441 186009784.521940171719 +81 0.0081 1347089.1108291330747306 181427003.337982028723 +82 0.0082 1329167.2163329988252372 177010886.584700584412 +83 0.0083 1311678.9994646823033690 172753450.781627774239 +84 0.0084 1294608.9676851218100637 168647184.809579849243 +85 0.0085 1277942.3576063807122409 164685016.765241563320 +86 0.0086 1261665.0925932293757796 160860283.497783064842 +87 0.0087 1245763.7432892236392945 157166702.582330852747 +88 0.0088 1230225.4908346056472510 153598346.510029822588 +89 0.0089 1215038.0925642750225961 150149618.896581172943 +90 0.0090 1200189.8499929031822830 146815232.530853450298 +91 0.0091 1185669.5789112260099500 143590189.102691560984 +92 0.0092 1171466.5814328556880355 140469760.464712649584 +93 0.0093 1157570.6198447772767395 137449471.296856224537 +94 0.0094 1143971.8921271876897663 134525083.054936051369 +95 0.0095 1130661.0090196582023054 131692579.095653131604 +96 0.0096 1117628.9725208485033363 128948150.880538776517 +97 0.0097 1104867.1557183056138456 126288185.170320540667 +98 0.0098 1092367.2838533269241452 123709252.129252225161 +99 0.0099 1080121.4165335500147194 121208094.266286805272 +100 0.0100 1068121.9310129133518785 118781616.146445572376 +101 0.0101 1056361.5064650054555386 116426874.811711952090 +102 0.0102 1044833.1091816168045625 114141070.856061652303 +103 0.0103 1033529.9786336101824418 111921540.104070499539 +104 0.0104 1022445.6143360610585660 109765745.846911579370 +105 0.0105 1011573.7634640428004786 107671271.593453109264 +106 0.0106 1000908.4091694803209975 105635814.297796532512 +107 0.0107 990443.7595532018458471 103657178.027772441506 +108 0.0108 980174.2372497179312631 101733268.041906595230 +109 0.0109 970094.4695853726007044 99862085.244998902082 +110 0.0110 960199.2792733768001199 98041720.994917616248 +111 0.0111 950483.6756118608172983 96270352.235401079059 +112 0.0112 940942.8461535058449954 94546236.931697666645 +113 0.0113 931572.1488175365375355 92867709.787687748671 +114 0.0114 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92742c5373c7c9a5312fb186eb989bd170d7ec52 Mon Sep 17 00:00:00 2001 From: mkanski Date: Wed, 10 Jan 2018 18:00:22 +0100 Subject: [PATCH 5/8] Introduced the change in reax/c/omp --- src/USER-OMP/pair_reaxc_omp.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/USER-OMP/pair_reaxc_omp.cpp b/src/USER-OMP/pair_reaxc_omp.cpp index 7ac8952b1e..f2413de430 100644 --- a/src/USER-OMP/pair_reaxc_omp.cpp +++ b/src/USER-OMP/pair_reaxc_omp.cpp @@ -351,7 +351,7 @@ void PairReaxCOMP::init_style( ) neighbor->requests[irequest]->newton = 2; neighbor->requests[irequest]->ghost = 1; - cutmax = MAX3(control->nonb_cut, control->hbond_cut, 2*control->bond_cut); + cutmax = MAX3(control->nonb_cut, control->hbond_cut, control->bond_cut); for( int i = 0; i < LIST_N; ++i ) lists[i].allocated = 0; From 17b6a4c3cdec746074eb4afb6aa53ceaf8ed5d5f Mon Sep 17 00:00:00 2001 From: mkanski Date: Fri, 12 Jan 2018 11:47:35 +0100 Subject: [PATCH 6/8] Added more permanent citation --- potentials/ci-reaxFF_ZBL.dat | 2 +- potentials/ffield.ci-reax.CH | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/potentials/ci-reaxFF_ZBL.dat b/potentials/ci-reaxFF_ZBL.dat index 3a6121765a..27dcb26353 100644 --- a/potentials/ci-reaxFF_ZBL.dat +++ b/potentials/ci-reaxFF_ZBL.dat @@ -1,4 +1,4 @@ -#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 DOI: 10.1021/acs.jpclett.7b03155 +#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 diff --git a/potentials/ffield.ci-reax.CH b/potentials/ffield.ci-reax.CH index b7472538f5..6882da5d58 100644 --- a/potentials/ffield.ci-reax.CH +++ b/potentials/ffield.ci-reax.CH @@ -1,4 +1,4 @@ -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 DOI: 10.1021/acs.jpclett.7b03155 +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) From 3b1ec14a68b2a4c9ecdb892241baeaabba429205 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 16 Jan 2018 12:01:47 -0500 Subject: [PATCH 7/8] add a warning if the bonded cutoff is large This should print a warning when 2x the bonded interaction cutoff list larger then other cutoffs, as was the setting before the performance optimization with the change in https://github.com/lammps/lammps/pull/758/commits/269007540569589aa7c81d9ba1a4b93d34b8c95d --- src/USER-REAXC/pair_reaxc.cpp | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/src/USER-REAXC/pair_reaxc.cpp b/src/USER-REAXC/pair_reaxc.cpp index 8acbdbb1bf..626e965667 100644 --- a/src/USER-REAXC/pair_reaxc.cpp +++ b/src/USER-REAXC/pair_reaxc.cpp @@ -388,7 +388,10 @@ void PairReaxC::init_style( ) neighbor->requests[irequest]->ghost = 1; cutmax = MAX3(control->nonb_cut, control->hbond_cut, control->bond_cut); - + if ((cutmax < 2.0*control->bond_cut) && (comm->me == 0)) + error->warning(FLERR,"Total cutoff < 2*bond cutoff. May need to use an " + "increased neighbor list skin."); + for( int i = 0; i < LIST_N; ++i ) lists[i].allocated = 0; From 4c0cd5f1ad408e9f953d31c5352d76da3dfcbe63 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 16 Jan 2018 13:50:49 -0500 Subject: [PATCH 8/8] add short bond cutoff warning also to USER-OMP This implements the warning about a total cutoff shorter than 2x bond cutoff also to the USER-OMP variant of reax/c --- src/USER-OMP/pair_reaxc_omp.cpp | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/USER-OMP/pair_reaxc_omp.cpp b/src/USER-OMP/pair_reaxc_omp.cpp index f2413de430..d4448ad868 100644 --- a/src/USER-OMP/pair_reaxc_omp.cpp +++ b/src/USER-OMP/pair_reaxc_omp.cpp @@ -352,6 +352,9 @@ void PairReaxCOMP::init_style( ) neighbor->requests[irequest]->ghost = 1; cutmax = MAX3(control->nonb_cut, control->hbond_cut, control->bond_cut); + if ((cutmax < 2.0*control->bond_cut) && (comm->me == 0)) + error->warning(FLERR,"Total cutoff < 2*bond cutoff. May need to use an " + "increased neighbor list skin."); for( int i = 0; i < LIST_N; ++i ) lists[i].allocated = 0;