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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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4
src/compute_temp_chunk.cpp
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@ -288,10 +288,10 @@ double ComputeTempChunk::compute_scalar()
MPI_Allreduce(&rcount,&allcount,1,MPI_DOUBLE,MPI_SUM,world);
double dof = nchunk*cdof + adof*allcount;
if (dof < 0.0 && allcount > 0.0)
error->all(FLERR,"Temperature compute degrees of freedom < 0");
double tfactor = 0.0;
if (dof > 0.0) tfactor = force->mvv2e / (dof * force->boltz);
if (dof < 0.0 && allcount > 0.0)
error->all(FLERR,"Temperature compute degrees of freedom < 0");
scalar *= tfactor;
return scalar;
}