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disable fdotr for virial also for regular pair style reax/c

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This commit is contained in:
Axel Kohlmeyer
2019-04-06 09:45:19 -04:00
parent bca7364ba3
commit bcb6e1be4f
2 changed files with 3 additions and 2 deletions
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2
src/USER-OMP/pair_reaxc_omp.cpp
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@ -194,7 +194,7 @@ void PairReaxCOMP::compute(int eflag, int vflag)
evdwl = ecoul = 0.0;
ev_init(eflag,vflag);
if (vflag_global) control->virial = 1;
if (vflag_either) control->virial = 1;
else control->virial = 0;
system->n = atom->nlocal; // my atoms

3
src/USER-REAXC/pair_reaxc.cpp
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@ -73,6 +73,7 @@ PairReaxC::PairReaxC(LAMMPS *lmp) : Pair(lmp)
one_coeff = 1;
manybody_flag = 1;
ghostneigh = 1;
no_virial_fdotr_compute = 1;
system = (reax_system *)
memory->smalloc(sizeof(reax_system),"reax:system");
@ -511,7 +512,7 @@ void PairReaxC::compute(int eflag, int vflag)
evdwl = ecoul = 0.0;
ev_init(eflag,vflag);
if (vflag_global) control->virial = 1;
if (vflag_either) control->virial = 1;
else control->virial = 0;
system->n = atom->nlocal; // my atoms