From 7b90800a2ba386f2a5e7f68786bb00e3f81ae736 Mon Sep 17 00:00:00 2001 From: Rafael Ravedutti Date: Fri, 4 Feb 2022 14:05:04 +0100 Subject: [PATCH] Setting forces to zero before calculation is not required Signed-off-by: Rafael Ravedutti --- gromacs/force_lj.c | 9 --------- 1 file changed, 9 deletions(-) diff --git a/gromacs/force_lj.c b/gromacs/force_lj.c index 166c280..c3ca906 100644 --- a/gromacs/force_lj.c +++ b/gromacs/force_lj.c @@ -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");