diff --git a/gromacs/force_lj.c b/gromacs/force_lj.c index cbdfe8a..9bf3732 100644 --- a/gromacs/force_lj.c +++ b/gromacs/force_lj.c @@ -423,8 +423,6 @@ double computeForceLJ_4xn_half(Parameter *param, Atom *atom, Neighbor *neighbor, MD_SIMD_FLOAT eps_vec = simd_broadcast(epsilon); MD_SIMD_FLOAT c48_vec = simd_broadcast(48.0); MD_SIMD_FLOAT c05_vec = simd_broadcast(0.5); - double S = getTimeStamp(); - LIKWID_MARKER_START("force"); for(int ci = 0; ci < atom->Nclusters_local; ci++) { int ci_vec_base = CI_VECTOR_BASE_INDEX(ci); @@ -436,6 +434,9 @@ double computeForceLJ_4xn_half(Parameter *param, Atom *atom, Neighbor *neighbor, } } + double S = getTimeStamp(); + LIKWID_MARKER_START("force"); + #pragma omp parallel for for(int ci = 0; ci < atom->Nclusters_local; ci++) { int ci_cj0 = CJ0_FROM_CI(ci); @@ -607,8 +608,6 @@ double computeForceLJ_4xn_full(Parameter *param, Atom *atom, Neighbor *neighbor, MD_SIMD_FLOAT eps_vec = simd_broadcast(epsilon); MD_SIMD_FLOAT c48_vec = simd_broadcast(48.0); MD_SIMD_FLOAT c05_vec = simd_broadcast(0.5); - double S = getTimeStamp(); - LIKWID_MARKER_START("force"); for(int ci = 0; ci < atom->Nclusters_local; ci++) { int ci_vec_base = CI_VECTOR_BASE_INDEX(ci); @@ -620,6 +619,9 @@ double computeForceLJ_4xn_full(Parameter *param, Atom *atom, Neighbor *neighbor, } } + double S = getTimeStamp(); + LIKWID_MARKER_START("force"); + #pragma omp parallel for for(int ci = 0; ci < atom->Nclusters_local; ci++) { int ci_cj0 = CJ0_FROM_CI(ci);