biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
Merge release-5-0 into master
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdlib
/
mdatom.c
diff --git
a/src/gromacs/mdlib/mdatom.c
b/src/gromacs/mdlib/mdatom.c
index 01c5c55bd6140a5453f8ee24eac3a13f80e0e70a..d1722dedf172989c6616e38b7ff59f2d8746c115 100644
(file)
--- a/
src/gromacs/mdlib/mdatom.c
+++ b/
src/gromacs/mdlib/mdatom.c
@@
-118,6
+118,7
@@
void atoms2md(gmx_mtop_t *mtop, t_inputrec *ir,
t_grpopts *opts;
gmx_groups_t *groups;
gmx_molblock_t *molblock;
t_grpopts *opts;
gmx_groups_t *groups;
gmx_molblock_t *molblock;
+ int nthreads gmx_unused;
bLJPME = EVDW_PME(ir->vdwtype);
bLJPME = EVDW_PME(ir->vdwtype);
@@
-230,7
+231,8
@@
void atoms2md(gmx_mtop_t *mtop, t_inputrec *ir,
alook = gmx_mtop_atomlookup_init(mtop);
alook = gmx_mtop_atomlookup_init(mtop);
-#pragma omp parallel for num_threads(gmx_omp_nthreads_get(emntDefault)) schedule(static)
+ nthreads = gmx_omp_nthreads_get(emntDefault);
+#pragma omp parallel for num_threads(nthreads) schedule(static)
for (i = 0; i < md->nr; i++)
{
int g, ag, molb;
for (i = 0; i < md->nr; i++)
{
int g, ag, molb;