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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13353 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-04-01 14:41:30 +00:00
parent dddce90b0c
commit d497d65930
11 changed files with 36 additions and 33 deletions
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6
src/compute_temp_partial.cpp
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@ -74,9 +74,9 @@ void ComputeTempPartial::setup()
void ComputeTempPartial::dof_compute()
{
adjust_dof_fix();
double natoms = group->count(igroup);
natoms_temp = group->count(igroup);
int nper = xflag+yflag+zflag;
dof = nper * natoms;
dof = nper * natoms_temp;
dof -= (1.0*nper/domain->dimension)*fix_dof + extra_dof;
if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
else tfactor = 0.0;
@ -119,7 +119,7 @@ double ComputeTempPartial::compute_scalar()
MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
if (dynamic) dof_compute();
if (tfactor == 0.0 && atom->natoms != 0)
if (dof < 0.0 && natoms_temp > 0.0)
error->all(FLERR,"Temperature compute degrees of freedom < 0");
scalar *= tfactor;
return scalar;