diff --git a/src/MANYBODY/pair_bop.cpp b/src/MANYBODY/pair_bop.cpp index 0dbcb1de15..e2a677c2a0 100644 --- a/src/MANYBODY/pair_bop.cpp +++ b/src/MANYBODY/pair_bop.cpp @@ -251,10 +251,8 @@ void PairBOP::compute(int eflag, int vflag) f[j][1] -= ftmp2; f[j][2] -= ftmp3; dE = pl_ij.rep - 2.0*pl_ij.betaS*sigB_0 - 2.0*pl_ij.betaP*piB_0; - if (evflag) { - ev_tally(i,j,nlocal,newton_pair, dE, 0.0, dpr1, - pl_ij.dis[0],pl_ij.dis[1],pl_ij.dis[2]); - } + if (evflag) ev_tally(i,j,nlocal,newton_pair, dE, 0.0, -dpr1, + pl_ij.dis[0],pl_ij.dis[1],pl_ij.dis[2]); } nlisti = BOP_total2[i]; for (jj = 0; jj < nlisti; jj++) { @@ -274,10 +272,8 @@ void PairBOP::compute(int eflag, int vflag) f[j][1] -= ftmp2; f[j][2] -= ftmp3; dE = -p2_ij.rep; - if (evflag) { - ev_tally(i,j,nlocal,newton_pair, dE, 0.0, dpr2, - p2_ij.dis[0],p2_ij.dis[1],p2_ij.dis[2]); - } + if (evflag) ev_tally(i,j,nlocal,newton_pair, dE, 0.0, -dpr2, + p2_ij.dis[0],p2_ij.dis[1],p2_ij.dis[2]); } } if (vflag_fdotr) virial_fdotr_compute(); @@ -1142,10 +1138,8 @@ double PairBOP::SigmaBo(int itmp, int jtmp) f[bt_i][n] -= ftmp[n]; f[bt_j][n] += ftmp[n]; } - if (evflag) { - ev_tally_xyz(bt_i,bt_j,nlocal,newton_pair,0.0,0.0, - ftmp[0],ftmp[1],ftmp[2],xtmp[0],xtmp[1],xtmp[2]); - } + if (evflag) ev_tally_xyz(bt_i,bt_j,nlocal,newton_pair,0.0,0.0, + -ftmp[0],-ftmp[1],-ftmp[2],xtmp[0],xtmp[1],xtmp[2]); } else { for (int n = 0; n < 3; n++) { bt_sg[loop].dSigB[n] = dsigB*part2*bt_sg[loop].dSigB1[n] - @@ -1157,10 +1151,8 @@ double PairBOP::SigmaBo(int itmp, int jtmp) f[bt_i][n] -= ftmp[n]; f[bt_j][n] += ftmp[n]; } - if (evflag) { - ev_tally_xyz(bt_i,bt_j,nlocal,newton_pair,0.0,0.0, - ftmp[0],ftmp[1],ftmp[2],xtmp[0],xtmp[1],xtmp[2]); - } + if (evflag) ev_tally_xyz(bt_i,bt_j,nlocal,newton_pair,0.0,0.0, + -ftmp[0],-ftmp[1],-ftmp[2],xtmp[0],xtmp[1],xtmp[2]); } } return(sigB); @@ -1841,10 +1833,8 @@ double PairBOP::PiBo(int itmp, int jtmp) f[bt_i][n] -= ftmp[n]; f[bt_j][n] += ftmp[n]; } - if (evflag) { - ev_tally_xyz(bt_i,bt_j,nlocal,newton_pair,0.0,0.0,ftmp[0],ftmp[1], - ftmp[2],xtmp[0],xtmp[1],xtmp[2]); - } + if (evflag) ev_tally_xyz(bt_i,bt_j,nlocal,newton_pair,0.0,0.0, + -ftmp[0],-ftmp[1],-ftmp[2],xtmp[0],xtmp[1],xtmp[2]); } return(piB); } diff --git a/unittest/force-styles/tests/manybody-pair-bop.yaml b/unittest/force-styles/tests/manybody-pair-bop.yaml index 3855d2d263..bc5d198aaf 100644 --- a/unittest/force-styles/tests/manybody-pair-bop.yaml +++ b/unittest/force-styles/tests/manybody-pair-bop.yaml @@ -1,7 +1,7 @@ --- lammps_version: 8 Apr 2021 date_generated: Wed May 5 11:50:15 2021 -epsilon: 1e-14 +epsilon: 2e-13 prerequisites: ! | pair bop pre_commands: ! | diff --git a/unittest/force-styles/tests/manybody-pair-bop_save.yaml b/unittest/force-styles/tests/manybody-pair-bop_save.yaml index 5f13b370a4..9c8ca13067 100644 --- a/unittest/force-styles/tests/manybody-pair-bop_save.yaml +++ b/unittest/force-styles/tests/manybody-pair-bop_save.yaml @@ -1,7 +1,7 @@ --- lammps_version: 8 Apr 2021 date_generated: Wed May 5 11:50:24 2021 -epsilon: 1e-14 +epsilon: 2e-14 prerequisites: ! | pair bop pre_commands: ! |