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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13344 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-03-31 18:47:58 +00:00
parent cfc5c8b277
commit 269bff4b14
11 changed files with 33 additions and 62 deletions
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5
src/compute_temp.cpp
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@ -18,7 +18,6 @@
#include "update.h"
#include "force.h"
#include "domain.h"
#include "modify.h"
#include "comm.h"
#include "group.h"
#include "error.h"
@ -61,7 +60,7 @@ void ComputeTemp::setup()
void ComputeTemp::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;
@ -97,7 +96,7 @@ double ComputeTemp::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;