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fix bug in USER-OMP with "pair_modify compute no" and "kspace_modify compute no"

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This commit is contained in:
Axel Kohlmeyer
2020-05-15 08:05:32 -04:00
parent e36d2ce3e6
commit 37442ca5cf
2 changed files with 11 additions and 3 deletions
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12
src/USER-OMP/fix_omp.cpp
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@ -63,7 +63,8 @@ static int get_tid()
FixOMP::FixOMP(LAMMPS *lmp, int narg, char **arg)
: Fix(lmp, narg, arg),
thr(NULL), last_omp_style(NULL), last_pair_hybrid(NULL),
_nthr(-1), _neighbor(true), _mixed(false), _reduced(true)
_nthr(-1), _neighbor(true), _mixed(false), _reduced(true),
_pair_compute_flag(false), _kspace_compute_flag(false)
{
if (narg < 4) error->all(FLERR,"Illegal package omp command");
@ -207,6 +208,11 @@ void FixOMP::init()
&& (strstr(update->integrate_style,"respa/omp") == NULL))
error->all(FLERR,"Need to use respa/omp for r-RESPA with /omp styles");
if (force->pair && force->pair->compute_flag) _pair_compute_flag = true;
else _pair_compute_flag = false;
if (force->kspace && force->kspace->compute_flag) _kspace_compute_flag = true;
else _kspace_compute_flag = false;
int check_hybrid, kspace_split;
last_pair_hybrid = NULL;
last_omp_style = NULL;
@ -254,7 +260,7 @@ void FixOMP::init()
} \
}
if (kspace_split <= 0) {
if (_pair_compute_flag && (kspace_split <= 0)) {
CheckStyleForOMP(pair);
CheckHybridForOMP(pair,Pair);
if (check_hybrid) {
@ -275,7 +281,7 @@ void FixOMP::init()
CheckHybridForOMP(improper,Improper);
}
if (kspace_split >= 0) {
if (_kspace_compute_flag && (kspace_split >= 0)) {
CheckStyleForOMP(kspace);
}