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fix sign errors and pair_modify nofdotr behavior for pair style bop

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This commit is contained in:
Axel Kohlmeyer
2021-07-11 19:27:49 -04:00
parent 7e3e786530
commit d774cd5ddc
3 changed files with 12 additions and 22 deletions
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30
src/MANYBODY/pair_bop.cpp
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@ -251,10 +251,8 @@ void PairBOP::compute(int eflag, int vflag)
f[j][1] -= ftmp2; f[j][1] -= ftmp2;
f[j][2] -= ftmp3; f[j][2] -= ftmp3;
dE = pl_ij.rep - 2.0*pl_ij.betaS*sigB_0 - 2.0*pl_ij.betaP*piB_0; dE = pl_ij.rep - 2.0*pl_ij.betaS*sigB_0 - 2.0*pl_ij.betaP*piB_0;
if (evflag) { if (evflag) ev_tally(i,j,nlocal,newton_pair, dE, 0.0, -dpr1,
ev_tally(i,j,nlocal,newton_pair, dE, 0.0, dpr1, pl_ij.dis[0],pl_ij.dis[1],pl_ij.dis[2]);
pl_ij.dis[0],pl_ij.dis[1],pl_ij.dis[2]);
}
} }
nlisti = BOP_total2[i]; nlisti = BOP_total2[i];
for (jj = 0; jj < nlisti; jj++) { for (jj = 0; jj < nlisti; jj++) {
@ -274,10 +272,8 @@ void PairBOP::compute(int eflag, int vflag)
f[j][1] -= ftmp2; f[j][1] -= ftmp2;
f[j][2] -= ftmp3; f[j][2] -= ftmp3;
dE = -p2_ij.rep; dE = -p2_ij.rep;
if (evflag) { if (evflag) ev_tally(i,j,nlocal,newton_pair, dE, 0.0, -dpr2,
ev_tally(i,j,nlocal,newton_pair, dE, 0.0, dpr2, p2_ij.dis[0],p2_ij.dis[1],p2_ij.dis[2]);
p2_ij.dis[0],p2_ij.dis[1],p2_ij.dis[2]);
}
} }
} }
if (vflag_fdotr) virial_fdotr_compute(); 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_i][n] -= ftmp[n];
f[bt_j][n] += ftmp[n]; f[bt_j][n] += ftmp[n];
} }
if (evflag) { if (evflag) ev_tally_xyz(bt_i,bt_j,nlocal,newton_pair,0.0,0.0,
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]);
ftmp[0],ftmp[1],ftmp[2],xtmp[0],xtmp[1],xtmp[2]);
}
} else { } else {
for (int n = 0; n < 3; n++) { for (int n = 0; n < 3; n++) {
bt_sg[loop].dSigB[n] = dsigB*part2*bt_sg[loop].dSigB1[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_i][n] -= ftmp[n];
f[bt_j][n] += ftmp[n]; f[bt_j][n] += ftmp[n];
} }
if (evflag) { if (evflag) ev_tally_xyz(bt_i,bt_j,nlocal,newton_pair,0.0,0.0,
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]);
ftmp[0],ftmp[1],ftmp[2],xtmp[0],xtmp[1],xtmp[2]);
}
} }
} }
return(sigB); return(sigB);
@ -1841,10 +1833,8 @@ double PairBOP::PiBo(int itmp, int jtmp)
f[bt_i][n] -= ftmp[n]; f[bt_i][n] -= ftmp[n];
f[bt_j][n] += ftmp[n]; f[bt_j][n] += ftmp[n];
} }
if (evflag) { if (evflag) ev_tally_xyz(bt_i,bt_j,nlocal,newton_pair,0.0,0.0,
ev_tally_xyz(bt_i,bt_j,nlocal,newton_pair,0.0,0.0,ftmp[0],ftmp[1], -ftmp[0],-ftmp[1],-ftmp[2],xtmp[0],xtmp[1],xtmp[2]);
ftmp[2],xtmp[0],xtmp[1],xtmp[2]);
}
} }
return(piB); return(piB);
} }

2
unittest/force-styles/tests/manybody-pair-bop.yaml
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@ -1,7 +1,7 @@
--- ---
lammps_version: 8 Apr 2021 lammps_version: 8 Apr 2021
date_generated: Wed May 5 11:50:15 2021 date_generated: Wed May 5 11:50:15 2021
epsilon: 1e-14 epsilon: 2e-13
prerequisites: ! | prerequisites: ! |
pair bop pair bop
pre_commands: ! | pre_commands: ! |

2
unittest/force-styles/tests/manybody-pair-bop_save.yaml
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@ -1,7 +1,7 @@
--- ---
lammps_version: 8 Apr 2021 lammps_version: 8 Apr 2021
date_generated: Wed May 5 11:50:24 2021 date_generated: Wed May 5 11:50:24 2021
epsilon: 1e-14 epsilon: 2e-14
prerequisites: ! | prerequisites: ! |
pair bop pair bop
pre_commands: ! | pre_commands: ! |