ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

remove ecouple variable from Fix

Browse Source
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
Download Patch File Download Diff File Expand all files Collapse all files

10
src/fix_temp_berendsen.cpp
View File

@ -81,7 +81,7 @@ FixTempBerendsen::FixTempBerendsen(LAMMPS *lmp, int narg, char **arg) :
modify->add_compute(cmd);
tflag = 1;
ecouple = 0;
energy = 0;
}
/* ---------------------------------------------------------------------- */
@ -170,7 +170,7 @@ void FixTempBerendsen::end_of_step()
double lamda = sqrt(1.0 + update->dt/t_period*(t_target/t_current - 1.0));
double efactor = 0.5 * force->boltz * tdof;
ecouple += t_current * (1.0-lamda*lamda) * efactor;
energy += t_current * (1.0-lamda*lamda) * efactor;
double **v = atom->v;
int *mask = atom->mask;
@ -238,7 +238,7 @@ void FixTempBerendsen::reset_target(double t_new)
double FixTempBerendsen::compute_scalar()
{
return ecouple;
return energy;
}
/* ----------------------------------------------------------------------
@ -249,7 +249,7 @@ void FixTempBerendsen::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);
@ -266,7 +266,7 @@ void FixTempBerendsen::restart(char *buf)
{
double *list = (double *) buf;
ecouple = list[0];
energy = list[0];
}
/* ----------------------------------------------------------------------