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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13345 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-03-31 18:48:37 +00:00
parent 269bff4b14
commit 400d10dc0c
3 changed files with 6 additions and 7 deletions
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4
src/CORESHELL/compute_temp_cs.cpp
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@ -208,7 +208,7 @@ void ComputeTempCS::setup()
void ComputeTempCS::dof_compute()
{
fix_dof = modify->adjust_dof_fix(igroup);
adjust_dof_fix();
int nper = domain->dimension;
double natoms = group->count(igroup);
dof = nper * natoms;
@ -256,7 +256,7 @@ double ComputeTempCS::compute_scalar()
MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
if (dynamic) dof_compute();
if (tfactor == 0.0 && scalar != 0.0)
if (tfactor == 0.0 && atom->natoms != 0)
error->all(FLERR,"Temperature compute degrees of freedom < 0");
scalar *= tfactor;
return scalar;

4
src/USER-EFF/compute_temp_deform_eff.cpp
View File

@ -100,7 +100,7 @@ void ComputeTempDeformEff::setup()
void ComputeTempDeformEff::dof_compute()
{
fix_dof = modify->adjust_dof_fix(igroup);
adjust_dof_fix();
double natoms = group->count(igroup);
dof = domain->dimension * natoms;
dof -= extra_dof + fix_dof;
@ -174,7 +174,7 @@ double ComputeTempDeformEff::compute_scalar()
MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
if (dynamic) dof_compute();
if (tfactor == 0.0 && scalar != 0.0)
if (tfactor == 0.0 && atom->natoms != 0)
error->all(FLERR,"Temperature compute degrees of freedom < 0");
scalar *= tfactor;
return scalar;

5
src/USER-EFF/compute_temp_eff.cpp
View File

@ -24,7 +24,6 @@
#include "update.h"
#include "force.h"
#include "domain.h"
#include "modify.h"
#include "group.h"
#include "error.h"
@ -67,7 +66,7 @@ void ComputeTempEff::setup()
void ComputeTempEff::dof_compute()
{
fix_dof = modify->adjust_dof_fix(igroup);
adjust_dof_fix();
double natoms = group->count(igroup);
dof = domain->dimension * natoms;
dof -= extra_dof + fix_dof;
@ -121,7 +120,7 @@ double ComputeTempEff::compute_scalar()
MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
if (dynamic) dof_compute();
if (tfactor == 0.0 && scalar != 0.0)
if (tfactor == 0.0 && atom->natoms != 0)
error->all(FLERR,"Temperature compute degrees of freedom < 0");
scalar *= tfactor;
return scalar;