ICODE-ADC/lammps
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changes to fixes that use THERMO_ENERGY

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This commit is contained in:
Plimpton
2021-01-21 11:32:11 -07:00
parent f54fd8fa72
commit 182eb35f1a
19 changed files with 151 additions and 157 deletions
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8
src/fix_external.cpp
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@ -35,9 +35,10 @@ FixExternal::FixExternal(LAMMPS *lmp, int narg, char **arg) :
scalar_flag = 1;
global_freq = 1;
virial_flag = 1;
thermo_virial = 1;
extscalar = 1;
energy_global_flag = energy_atom_flag = 1;
virial_global_flag = virial_atom_flag = 1;
thermo_energy = thermo_virial = 1;
if (strcmp(arg[3],"pf/callback") == 0) {
if (narg != 6) error->all(FLERR,"Illegal fix external command");
@ -89,7 +90,6 @@ int FixExternal::setmask()
if (mode == PF_CALLBACK || mode == PF_ARRAY) {
mask |= PRE_REVERSE;
mask |= POST_FORCE;
mask |= THERMO_ENERGY;
mask |= MIN_POST_FORCE;
}
return mask;
@ -195,7 +195,6 @@ void FixExternal::set_energy_global(double caller_energy)
void FixExternal::set_virial_global(double *caller_virial)
{
if (!evflag) return;
if (!vflag_global) return;
for (int i = 0; i < 6; i++)
@ -223,7 +222,6 @@ void FixExternal::set_virial_peratom(double **caller_virial)
{
int i,j;
if (!evflag) return;
if (!vflag_atom) return;
int nlocal = atom->nlocal;