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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13343 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2015-03-31 18:47:33 +00:00
parent 3782e4935a
commit cfc5c8b277
1 changed files with 2 additions and 3 deletions
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5
src/USER-MISC/compute_temp_rotate.cpp
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@ -25,7 +25,6 @@
#include "group.h" #include "group.h"
#include "domain.h" #include "domain.h"
#include "lattice.h" #include "lattice.h"
#include "modify.h"
#include "error.h" #include "error.h"
#include "memory.h" #include "memory.h"
@ -78,7 +77,7 @@ void ComputeTempRotate::setup()
void ComputeTempRotate::dof_compute() void ComputeTempRotate::dof_compute()
{ {
fix_dof = modify->adjust_dof_fix(igroup); adjust_dof_fix();
double natoms = group->count(igroup); double natoms = group->count(igroup);
int nper = domain->dimension; int nper = domain->dimension;
dof = nper * natoms; dof = nper * natoms;
@ -144,7 +143,7 @@ double ComputeTempRotate::compute_scalar()
MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
if (dynamic) dof_compute(); 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"); error->all(FLERR,"Temperature compute degrees of freedom < 0");
scalar *= tfactor; scalar *= tfactor;
return scalar; return scalar;