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correctly initialize thermo_virial in fix poems and protect access to vflag_XXX by checking for evflag !=0

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Axel Kohlmeyer
2017-09-17 20:49:41 -04:00
parent a500048c9c
commit 388eab5eeb
1 changed files with 9 additions and 6 deletions
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3
src/POEMS/fix_poems.cpp
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@ -76,6 +76,7 @@ FixPOEMS::FixPOEMS(LAMMPS *lmp, int narg, char **arg) :
time_integrate = 1; time_integrate = 1;
rigid_flag = 1; rigid_flag = 1;
virial_flag = 1; virial_flag = 1;
thermo_virial = 1;
dof_flag = 1; dof_flag = 1;
MPI_Comm_rank(world,&me); MPI_Comm_rank(world,&me);
@ -683,6 +684,7 @@ void FixPOEMS::setup(int vflag)
// guestimate virial as 2x the set_v contribution // guestimate virial as 2x the set_v contribution
if (evflag) {
if (vflag_global) if (vflag_global)
for (n = 0; n < 6; n++) virial[n] *= 2.0; for (n = 0; n < 6; n++) virial[n] *= 2.0;
if (vflag_atom) { if (vflag_atom) {
@ -690,6 +692,7 @@ void FixPOEMS::setup(int vflag)
for (n = 0; n < 6; n++) for (n = 0; n < 6; n++)
vatom[i][n] *= 2.0; vatom[i][n] *= 2.0;
} }
}
// use post_force() to compute initial fcm & torque // use post_force() to compute initial fcm & torque