From 269007540569589aa7c81d9ba1a4b93d34b8c95d Mon Sep 17 00:00:00 2001 From: mkanski Date: Mon, 8 Jan 2018 14:38:24 +0100 Subject: [PATCH] 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;