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bugfix in testing of fix_pimd input variables. fmass should be between 0 and np, not 1. check for sp mistakenly was testing fmass again.

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This commit is contained in:
Barak Hirshberg
2023-01-26 10:04:25 +02:00
parent c6ff688c18
commit 094be08e64
1 changed files with 2 additions and 2 deletions
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src/REPLICA/fix_pimd.cpp
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@ -87,11 +87,11 @@ FixPIMD::FixPIMD(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
error->universe_all(FLERR, "Unknown method parameter for fix pimd");
} else if (strcmp(arg[i], "fmass") == 0) {
fmass = utils::numeric(FLERR, arg[i + 1], false, lmp);
if (fmass < 0.0 || fmass > 1.0)
if (fmass < 0.0 || fmass > np)
error->universe_all(FLERR, "Invalid fmass value for fix pimd");
} else if (strcmp(arg[i], "sp") == 0) {
sp = utils::numeric(FLERR, arg[i + 1], false, lmp);
if (fmass < 0.0) error->universe_all(FLERR, "Invalid sp value for fix pimd");
if (sp < 0.0) error->universe_all(FLERR, "Invalid sp value for fix pimd");
} else if (strcmp(arg[i], "temp") == 0) {
nhc_temp = utils::numeric(FLERR, arg[i + 1], false, lmp);
if (nhc_temp < 0.0) error->universe_all(FLERR, "Invalid temp value for fix pimd");