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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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2
src/compute_temp_region.cpp
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@ -136,6 +136,8 @@ double ComputeTempRegion::compute_scalar()
tarray[1] = t;
MPI_Allreduce(tarray,tarray_all,2,MPI_DOUBLE,MPI_SUM,world);
dof = domain->dimension * tarray_all[0] - extra_dof;
if (dof < 0.0 && tarray_all[0] > 0.0)
error->all(FLERR,"Temperature compute degrees of freedom < 0");
if (dof > 0) scalar = force->mvv2e * tarray_all[1] / (dof * force->boltz);
else scalar = 0.0;
return scalar;