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Setting forces to zero before calculation is not required

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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Rafael Ravedutti 2022-02-04 14:05:04 +01:00
parent 9daf9e5f4d
commit 7b90800a2b
1 changed files with 0 additions and 9 deletions
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gromacs/force_lj.c
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@ -118,15 +118,6 @@ double computeForceLJ_4xn(Parameter *param, Atom *atom, Neighbor *neighbor, Stat
MD_SIMD_FLOAT c05_vec = simd_broadcast(0.5);
const int unroll_j = CLUSTER_DIM_N / CLUSTER_DIM_M;
for(int ci = 0; ci < atom->Nclusters_local; ci++) {
MD_FLOAT *fptr = cluster_force_ptr(ci);
for(int cii = 0; cii < atom->clusters[ci].natoms; cii++) {
cluster_x(fptr, cii) = 0.0;
cluster_y(fptr, cii) = 0.0;
cluster_z(fptr, cii) = 0.0;
}
}
double S = getTimeStamp();
LIKWID_MARKER_START("force");