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error out when trying unsupported pimd method with multiple processors per bead

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This commit is contained in:
Axel Kohlmeyer
2025-03-07 01:59:41 -05:00
parent 22fa86a1b7
commit 7bd7be8f86
1 changed files with 4 additions and 1 deletions
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5
src/REPLICA/fix_pimd_langevin.cpp
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@ -523,7 +523,10 @@ void FixPIMDLangevin::setup(int vflag)
nmpimd_transform(bufbeads, x, M_x2xp[universe->iworld]);
} else if (method == PIMD) {
inter_replica_comm(x);
spring_force();
if (cmode == SINGLE_PROC)
spring_force();
else if (cmode == MULTI_PROC)
error->universe_all(FLERR, "Method pimd only supports a single processor per bead");
} else {
error->universe_all(
FLERR,