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Single process errors in pair style kim reported using error->one

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Errors during a KIM compute operation that occur on a single processor were reported using error->all, which causes LAMMPS to hang when running in parallel with more than one processor. This has been fixed by replacing error->all with error->one for those cases.
This commit is contained in:
Ellad Tadmor
2025-01-07 12:29:34 -06:00
parent cd6ab17d36
commit a795ae35fd
1 changed files with 3 additions and 3 deletions
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6
src/KIM/pair_kim.cpp
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@ -225,7 +225,7 @@ void PairKIM::compute(int eflag, int vflag)
KIM_COMPUTE_ARGUMENT_NAME_particleContributing,
kim_particleContributing);
if (kimerror)
error->all(FLERR,"Unable to set KIM particle species codes and/or contributing");
error->one(FLERR,"Unable to set KIM particle species codes and/or contributing");
}
// kim_particleSpecies = KIM atom species for each LAMMPS atom
@ -250,7 +250,7 @@ void PairKIM::compute(int eflag, int vflag)
// compute via KIM model
int kimerror = KIM_Model_Compute(pkim, pargs);
if (kimerror) error->all(FLERR, "KIM Compute returned error {}", kimerror);
if (kimerror) error->one(FLERR, "KIM Compute returned error {}", kimerror);
// scale results for fix adapt if needed
if (scale_extracted) {
@ -814,7 +814,7 @@ void PairKIM::kim_free()
if (kim_init_ok) {
int kimerror = KIM_Model_ComputeArgumentsDestroy(pkim, &pargs);
if (kimerror)
error->all(FLERR,"Unable to destroy Compute Arguments Object");
error->one(FLERR,"Unable to destroy Compute Arguments Object");
KIM_Model_Destroy(&pkim);