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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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12
src/fix_temp_rescale.cpp
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@ -48,6 +48,7 @@ FixTempRescale::FixTempRescale(LAMMPS *lmp, int narg, char **arg) :
scalar_flag = 1;
global_freq = nevery;
extscalar = 1;
ecouple_flag = 1;
dynamic_group_allow = 1;
tstr = nullptr;
@ -77,7 +78,7 @@ FixTempRescale::FixTempRescale(LAMMPS *lmp, int narg, char **arg) :
modify->add_compute(cmd);
tflag = 1;
energy = 0.0;
ecouple = 0.0;
}
/* ---------------------------------------------------------------------- */
@ -98,7 +99,6 @@ int FixTempRescale::setmask()
{
int mask = 0;
mask |= END_OF_STEP;
mask |= THERMO_ENERGY;
return mask;
}
@ -171,7 +171,7 @@ void FixTempRescale::end_of_step()
int *mask = atom->mask;
int nlocal = atom->nlocal;
energy += (t_current-t_target) * efactor;
ecouple += (t_current-t_target) * efactor;
if (which == NOBIAS) {
for (int i = 0; i < nlocal; i++) {
@ -236,7 +236,7 @@ void FixTempRescale::reset_target(double t_new)
double FixTempRescale::compute_scalar()
{
return energy;
return ecouple;
}
/* ----------------------------------------------------------------------
@ -247,7 +247,7 @@ void FixTempRescale::write_restart(FILE *fp)
{
int n = 0;
double list[1];
list[n++] = energy;
list[n++] = ecouple;
if (comm->me == 0) {
int size = n * sizeof(double);
@ -265,7 +265,7 @@ void FixTempRescale::restart(char *buf)
int n = 0;
double *list = (double *) buf;
energy = list[n++];
ecouple = list[n++];
}
/* ----------------------------------------------------------------------