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Add option to check if cj is local before applying reaction force

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti
2022-04-04 21:52:40 +02:00
parent fdbeed4368
commit e48b3fb653
4 changed files with 20 additions and 1 deletions
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14
gromacs/force_lj.c
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@@ -263,7 +263,13 @@ double computeForceLJ_2xnn_half(Parameter *param, Atom *atom, Neighbor *neighbor
fiy2 = simd_add(fiy2, ty2);
fiz2 = simd_add(fiz2, tz2);
#ifdef HALF_NEIGHBOR_LISTS_CHECK_CJ
if(cj < CJ1_FROM_CI(atom->Nlocal)) {
simd_h_decr3(cj_f, tx0 + tx2, ty0 + ty2, tz0 + tz2);
}
#else
simd_h_decr3(cj_f, tx0 + tx2, ty0 + ty2, tz0 + tz2);
#endif
}
simd_h_dual_incr_reduced_sum(&ci_f[CL_X_OFFSET], fix0, fix2);
@@ -576,9 +582,17 @@ double computeForceLJ_4xn_half(Parameter *param, Atom *atom, Neighbor *neighbor,
fiy3 = simd_add(fiy3, ty3);
fiz3 = simd_add(fiz3, tz3);
#ifdef HALF_NEIGHBOR_LISTS_CHECK_CJ
if(cj < CJ1_FROM_CI(atom->Nlocal)) {
simd_store(&cj_f[CL_X_OFFSET], simd_load(&cj_f[CL_X_OFFSET]) - (tx0 + tx1 + tx2 + tx3));
simd_store(&cj_f[CL_Y_OFFSET], simd_load(&cj_f[CL_Y_OFFSET]) - (ty0 + ty1 + ty2 + ty3));
simd_store(&cj_f[CL_Z_OFFSET], simd_load(&cj_f[CL_Z_OFFSET]) - (tz0 + tz1 + tz2 + tz3));
}
#else
simd_store(&cj_f[CL_X_OFFSET], simd_load(&cj_f[CL_X_OFFSET]) - (tx0 + tx1 + tx2 + tx3));
simd_store(&cj_f[CL_Y_OFFSET], simd_load(&cj_f[CL_Y_OFFSET]) - (ty0 + ty1 + ty2 + ty3));
simd_store(&cj_f[CL_Z_OFFSET], simd_load(&cj_f[CL_Z_OFFSET]) - (tz0 + tz1 + tz2 + tz3));
#endif
}
simd_incr_reduced_sum(&ci_f[CL_X_OFFSET], fix0, fix1, fix2, fix3);