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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15109 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-06-06 23:21:39 +00:00
parent 1a52795e1d
commit 0f3e4182e8
67 changed files with 236 additions and 151 deletions
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8
src/compute_msd_chunk.cpp
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@ -201,9 +201,11 @@ void ComputeMSDChunk::compute_array()
MPI_Allreduce(&com[0][0],&comall[0][0],3*nchunk,MPI_DOUBLE,MPI_SUM,world);
for (int i = 0; i < nchunk; i++) {
comall[i][0] /= masstotal[i];
comall[i][1] /= masstotal[i];
comall[i][2] /= masstotal[i];
if (masstotal[i] > 0.0) {
comall[i][0] /= masstotal[i];
comall[i][1] /= masstotal[i];
comall[i][2] /= masstotal[i];
}
}
// MSD is difference between current and initial COM