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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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12
src/fix_temp_csvr.cpp
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@ -92,7 +92,7 @@ FixTempCSVR::FixTempCSVR(LAMMPS *lmp, int narg, char **arg) :
tflag = 1;
nmax = -1;
ecouple = 0.0;
energy = 0.0;
}
/* ---------------------------------------------------------------------- */
@ -206,7 +206,7 @@ void FixTempCSVR::end_of_step()
// tally the kinetic energy transferred between heat bath and system
ecouple += ekin_old * (1.0 - lamda*lamda);
energy += ekin_old * (1.0 - lamda*lamda);
}
/* ---------------------------------------------------------------------- */
@ -329,7 +329,7 @@ void FixTempCSVR::reset_target(double t_new)
double FixTempCSVR::compute_scalar()
{
return ecouple;
return energy;
}
/* ----------------------------------------------------------------------
@ -339,11 +339,11 @@ double FixTempCSVR::compute_scalar()
void FixTempCSVR::write_restart(FILE *fp)
{
const int PRNGSIZE = 98+2+3;
int nsize = PRNGSIZE*comm->nprocs+2; // pRNG state per proc + nprocs + ecouple
int nsize = PRNGSIZE*comm->nprocs+2; // pRNG state per proc + nprocs + energy
double *list = nullptr;
if (comm->me == 0) {
list = new double[nsize];
list[0] = ecouple;
list[0] = energy;
list[1] = comm->nprocs;
}
double state[PRNGSIZE];
@ -366,7 +366,7 @@ void FixTempCSVR::restart(char *buf)
{
double *list = (double *) buf;
ecouple = list[0];
energy = list[0];
int nprocs = (int) list[1];
if (nprocs != comm->nprocs) {
if (comm->me == 0)