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not using fdofloc, so store results in fdotf

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This commit is contained in:
Axel Kohlmeyer
2019-10-25 15:22:39 -04:00
parent a54f191c2a
commit 9588de08e3
1 changed files with 3 additions and 3 deletions
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6
src/min_quickmin.cpp
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@ -216,9 +216,9 @@ int MinQuickMin::iterate(int maxiter)
// sync across replicas if running multi-replica minimization
if (update->ftol > 0.0) {
if (normstyle == MAX) fdotfloc = fnorm_max(); // max force norm
else if (normstyle == INF) fdotfloc = fnorm_inf(); // inf force norm
else if (normstyle == TWO) fdotfloc = fnorm_sqr(); // Euclidean force 2-norm
if (normstyle == MAX) fdotf = fnorm_max(); // max force norm
else if (normstyle == INF) fdot = fnorm_inf(); // inf force norm
else if (normstyle == TWO) fdot = fnorm_sqr(); // Euclidean force 2-norm
else error->all(FLERR,"Illegal min_modify command");
if (update->multireplica == 0) {
if (fdotf < update->ftol*update->ftol) return FTOL;