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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13348 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-03-31 22:01:37 +00:00
parent 07239290ec
commit 8428bd3d9d
1 changed files with 3 additions and 4 deletions
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7
src/USER-MISC/compute_temp_rotate.cpp
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@ -79,9 +79,10 @@ void ComputeTempRotate::dof_compute()
{
adjust_dof_fix();
double natoms = group->count(igroup);
int nper = domain->dimension;
dof = nper * natoms;
dof = domain->dimension * natoms;
dof -= extra_dof + fix_dof;
if (dof < 0.0 && natoms > 0.0)
error->all(FLERR,"Temperature compute degrees of freedom < 0");
if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
else tfactor = 0.0;
}
@ -143,8 +144,6 @@ double ComputeTempRotate::compute_scalar()
MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
if (dynamic) dof_compute();
if (tfactor == 0.0 && atom->natoms != 0)
error->all(FLERR,"Temperature compute degrees of freedom < 0");
scalar *= tfactor;
return scalar;
}