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Separated bonded and Ewald correction threading
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdlib
/
forcerec.cpp
diff --git
a/src/gromacs/mdlib/forcerec.cpp
b/src/gromacs/mdlib/forcerec.cpp
index 7de43327b5d2a1e5456f216aef92012ba9f20f47..b04b09a16baed48e9a6ec1ebe9ffc45ea7ebb0e5 100644
(file)
--- a/
src/gromacs/mdlib/forcerec.cpp
+++ b/
src/gromacs/mdlib/forcerec.cpp
@@
-3212,9
+3212,12
@@
void init_forcerec(FILE *fp,
}
/* Initialize the thread working data for bonded interactions */
}
/* Initialize the thread working data for bonded interactions */
- init_bonded_threading(fp, fr, mtop->groups.grps[egcENER].nr);
+ init_bonded_threading(fp, mtop->groups.grps[egcENER].nr,
+ &fr->bonded_threading);
- snew(fr->excl_load, fr->nthreads+1);
+ fr->nthread_ewc = gmx_omp_nthreads_get(emntBonded);
+ snew(fr->ewc_t, fr->nthread_ewc);
+ snew(fr->excl_load, fr->nthread_ewc + 1);
/* fr->ic is used both by verlet and group kernels (to some extent) now */
init_interaction_const(fp, &fr->ic, fr);
/* fr->ic is used both by verlet and group kernels (to some extent) now */
init_interaction_const(fp, &fr->ic, fr);
@@
-3285,9
+3288,9
@@
void forcerec_set_excl_load(t_forcerec *fr,
fr->excl_load[0] = 0;
n = 0;
i = 0;
fr->excl_load[0] = 0;
n = 0;
i = 0;
- for (t = 1; t <= fr->nthread
s
; t++)
+ for (t = 1; t <= fr->nthread
_ewc
; t++)
{
{
- ntarget = (ntot*t)/fr->nthread
s
;
+ ntarget = (ntot*t)/fr->nthread
_ewc
;
while (i < top->excls.nr && n < ntarget)
{
for (j = ind[i]; j < ind[i+1]; j++)
while (i < top->excls.nr && n < ntarget)
{
for (j = ind[i]; j < ind[i+1]; j++)