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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13332 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-03-30 23:17:06 +00:00
parent 8d078d0602
commit bd37304ade
27 changed files with 135 additions and 39 deletions
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6
src/compute_temp_com.cpp
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@ -20,6 +20,7 @@
#include "force.h"
#include "group.h"
#include "domain.h"
#include "modify.h"
#include "lattice.h"
#include "error.h"
@ -62,7 +63,6 @@ void ComputeTempCOM::setup()
{
dynamic = 0;
if (dynamic_user || group->dynamic[igroup]) dynamic = 1;
fix_dof = -1;
dof_compute();
}
@ -70,7 +70,7 @@ void ComputeTempCOM::setup()
void ComputeTempCOM::dof_compute()
{
if (fix_dof) adjust_dof_fix();
fix_dof = modify->adjust_dof_fix(igroup);
double natoms = group->count(igroup);
int nper = domain->dimension;
dof = nper * natoms;
@ -113,6 +113,8 @@ double ComputeTempCOM::compute_scalar()
MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
if (dynamic) dof_compute();
if (tfactor == 0.0 && scalar != 0.0)
error->all(FLERR,"Temperature compute degrees of freedom < 0");
scalar *= tfactor;
return scalar;
}