git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13349 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2015-03-31 22:02:12 +00:00
parent 8428bd3d9d
commit 536ae8000d
13 changed files with 54 additions and 49 deletions
--- a/src/compute_temp_chunk.cpp
+++ b/src/compute_temp_chunk.cpp
@ -288,6 +288,8 @@ 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);
  scalar *= tfactor;