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Bugfix for bond_style table with MPI 

Summary

Very small bug fix - an incorrect MPI datatype was causing undefined behaviour for tabulated bond potentials (bond_style table).

Author(s)

Sam Niblett, LBNL

Licensing

By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).

Backward Compatibility

No impact

Implementation Notes

The equilibrium bond length of the tabulated potential (tb->r0) was incorrectly specified as an MPI_INT during a broadcast. Therefore, all non-root processes received a truncated value of this parameter. This simple fix produced the expected behaviour for me.
This commit is contained in:
sniblett402 2019-06-11 13:48:01 -07:00 committed by GitHub
parent 1dc8bb163d
commit 4fbf96a353
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1 changed files with 1 additions and 1 deletions
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2
src/MOLECULE/bond_table.cpp
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@ -503,7 +503,7 @@ void BondTable::param_extract(Table *tb, char *line)
void BondTable::bcast_table(Table *tb)
{
MPI_Bcast(&tb->ninput,1,MPI_INT,0,world);
MPI_Bcast(&tb->r0,1,MPI_INT,0,world);
MPI_Bcast(&tb->r0,1,MPI_DOUBLE,0,world);
int me;
MPI_Comm_rank(world,&me);