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contributions from bonded interactions is broken when running in parallel

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see https://matsci.org/t/missing-bond-contributions-from-compute-stress-mop/58455
for details.
This commit is contained in:
Axel Kohlmeyer
2024-10-23 12:09:35 -04:00
parent 83db9b8fe6
commit 077c77f402
2 changed files with 34 additions and 11 deletions
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20
src/EXTRA-COMPUTE/compute_stress_mop.cpp
View File

@ -242,34 +242,46 @@ void ComputeStressMop::init()
// issue an error for unimplemented intramolecular potentials or Kspace.
if (force->bond) bondflag = 1;
if (force->bond) {
bondflag = 1;
if (comm->nprocs > 1)
error->one(FLERR, "compute stress/mop with bonds does not (yet) support MPI parallel runs");
}
if (force->angle) {
if (force->angle->born_matrix_enable == 0) {
if ((strcmp(force->angle_style, "zero") != 0) && (strcmp(force->angle_style, "none") != 0))
error->all(FLERR, "compute stress/mop does not account for angle potentials");
error->one(FLERR, "compute stress/mop does not account for angle potentials");
} else {
angleflag = 1;
if (comm->nprocs > 1)
error->one(FLERR,
"compute stress/mop with angles does not (yet) support MPI parallel runs");
}
}
if (force->dihedral) {
if (force->dihedral->born_matrix_enable == 0) {
if ((strcmp(force->dihedral_style, "zero") != 0) &&
(strcmp(force->dihedral_style, "none") != 0))
error->all(FLERR, "compute stress/mop does not account for dihedral potentials");
error->one(FLERR, "compute stress/mop does not account for dihedral potentials");
} else {
dihedralflag = 1;
if (comm->nprocs > 1)
error->one(FLERR,
"compute stress/mop with dihedrals does not (yet) support MPI parallel runs");
}
}
if (force->improper) {
if ((strcmp(force->improper_style, "zero") != 0) &&
(strcmp(force->improper_style, "none") != 0))
error->all(FLERR, "compute stress/mop does not account for improper potentials");
error->one(FLERR, "compute stress/mop does not account for improper potentials");
}
if (force->kspace)
error->warning(FLERR, "compute stress/mop does not account for kspace contributions");
}
// need an occasional half neighbor list
neighbor->add_request(this, NeighConst::REQ_OCCASIONAL);
}

25
src/EXTRA-COMPUTE/compute_stress_mop_profile.cpp
View File

@ -229,30 +229,41 @@ void ComputeStressMopProfile::init()
if (comm->me == 0) {
// Compute stress/mop/profile only accounts for pair interactions.
// issue an error if any intramolecular potential or Kspace is defined.
// issue an error for unimplemented intramolecular potentials or Kspace.
if (force->bond) bondflag = 1;
if (force->bond) {
bondflag = 1;
if (comm->nprocs > 1)
error->one(
FLERR,
"compute stress/mop/profile with bonds does not (yet) support MPI parallel runs");
}
if (force->angle) {
if (force->angle->born_matrix_enable == 0) {
if ((strcmp(force->angle_style, "zero") != 0) && (strcmp(force->angle_style, "none") != 0))
error->all(FLERR,"compute stress/mop/profile does not account for angle potentials");
error->one(FLERR, "compute stress/mop/profile does not account for angle potentials");
} else {
angleflag = 1;
if (comm->nprocs > 1)
error->one(
FLERR,
"compute stress/mop/profile with angles does not (yet) support MPI parallel runs");
}
}
if (force->dihedral) {
if (force->dihedral->born_matrix_enable == 0) {
if ((strcmp(force->dihedral_style, "zero") != 0) &&
(strcmp(force->dihedral_style, "none") != 0))
error->all(FLERR, "compute stress/mop/profile does not account for dihedral potentials");
error->one(FLERR, "compute stress/mop/profile does not account for dihedral potentials");
} else {
dihedralflag = 1;
if (comm->nprocs > 1)
error->one(
FLERR,
"compute stress/mop/profile with dihedrals does not (yet) support MPI parallel runs");
}
}
if (force->improper)
if ((strcmp(force->improper_style, "zero") != 0) &&
(strcmp(force->improper_style, "none") != 0))