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forgot to reduce energies

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This commit is contained in:
robeme
2018-05-08 10:46:41 +02:00
parent 53fc9f1f0f
commit 16697fc4cb
2 changed files with 15 additions and 5 deletions
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16
src/fix_restrain.cpp
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@ -652,8 +652,16 @@ double FixRestrain::compute_scalar()
double FixRestrain::compute_vector(int n)
{
if (n == 0) return ebond;
if (n == 1) return eangle;
if (n == 2) return edihed;
return 0.0;
if (n == 0) {
MPI_Allreduce(&ebond,&ebond_all,1,MPI_DOUBLE,MPI_SUM,world);
return ebond_all;
} else if (n == 1) {
MPI_Allreduce(&eangle,&eangle_all,1,MPI_DOUBLE,MPI_SUM,world);
return eangle_all;
} else if (n == 2) {
MPI_Allreduce(&edihed,&edihed_all,1,MPI_DOUBLE,MPI_SUM,world);
return edihed_all;
} else {
return 0.0;
}
}