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Fix Simd2xNN kernel

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti 2022-03-15 19:59:10 +01:00
parent d61576699d
commit d47173d7a2
1 changed files with 11 additions and 1 deletions
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12
gromacs/force_lj.c
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@ -141,6 +141,16 @@ double computeForceLJ_2xnn(Parameter *param, Atom *atom, Neighbor *neighbor, Sta
MD_SIMD_FLOAT c05_vec = simd_broadcast(0.5);
const unsigned int half_mask_bits = VECTOR_WIDTH >> 1;
for(int ci = 0; ci < atom->Nclusters_local; ci++) {
int ci_vec_base = CI_VECTOR_BASE_INDEX(ci);
MD_FLOAT *ci_f = &atom->cl_f[ci_vec_base];
for(int cii = 0; cii < atom->iclusters[ci].natoms; cii++) {
ci_f[CL_X_OFFSET + cii] = 0.0;
ci_f[CL_Y_OFFSET + cii] = 0.0;
ci_f[CL_Z_OFFSET + cii] = 0.0;
}
}
double S = getTimeStamp();
LIKWID_MARKER_START("force");
@ -165,7 +175,7 @@ double computeForceLJ_2xnn(Parameter *param, Atom *atom, Neighbor *neighbor, Sta
MD_SIMD_FLOAT fiy2 = simd_zero();
MD_SIMD_FLOAT fiz2 = simd_zero();
for(int k = 0; k < numneighs; k += 2) {
for(int k = 0; k < numneighs; k++) {
int cj = neighs[k];
int cj_vec_base = CJ_VECTOR_BASE_INDEX(cj);
MD_FLOAT *cj_x = &atom->cl_x[cj_vec_base];