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remove ecouple variable from Fix

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This commit is contained in:
Plimpton
2021-01-21 11:56:33 -07:00
parent 182eb35f1a
commit 6e3b9307a4
8 changed files with 39 additions and 36 deletions
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10
src/fix_temp_rescale.cpp
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@ -78,7 +78,7 @@ FixTempRescale::FixTempRescale(LAMMPS *lmp, int narg, char **arg) :
modify->add_compute(cmd);
tflag = 1;
ecouple = 0.0;
energy = 0.0;
}
/* ---------------------------------------------------------------------- */
@ -171,7 +171,7 @@ void FixTempRescale::end_of_step()
int *mask = atom->mask;
int nlocal = atom->nlocal;
ecouple += (t_current-t_target) * efactor;
energy += (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 ecouple;
return energy;
}
/* ----------------------------------------------------------------------
@ -247,7 +247,7 @@ void FixTempRescale::write_restart(FILE *fp)
{
int n = 0;
double list[1];
list[n++] = ecouple;
list[n++] = energy;
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;
ecouple = list[n++];
energy = list[n++];
}
/* ----------------------------------------------------------------------