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try to fix code processing norms for minimizers that looked incorrect

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This commit is contained in:
Axel Kohlmeyer
2019-10-14 16:40:24 +02:00
parent 29f2569ee2
commit 661238f627
4 changed files with 42 additions and 20 deletions
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16
src/min_sd.cpp
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@ -17,6 +17,7 @@
#include "update.h"
#include "output.h"
#include "timer.h"
#include "universe.h"
using namespace LAMMPS_NS;
@ -77,11 +78,18 @@ int MinSD::iterate(int maxiter)
return ETOL;
// force tolerance criterion
// sync across replicas if running multi-replica minimization
if (normstyle == MAX) fdotf = fnorm_max(); // max force norm
else if (normstyle == INF) fdotf = fnorm_inf(); // infinite force norm
else if (normstyle == TWO) fdotf = fnorm_sqr(); // Euclidean force 2-norm
else error->all(FLERR,"Illegal min_modify command");
if (normstyle == MAX) {
fdotfloc = fnorm_max(); // max force norm
MPI_Allreduce(&fdotfloc,&fdotf,1,MPI_DOUBLE,MPI_MAX,universe->uworld);
} else if (normstyle == INF) {
fdotfloc = fnorm_inf(); // infinite force norm
MPI_Allreduce(&fdotfloc,&fdotf,1,MPI_DOUBLE,MPI_MAX,universe->uworld);
} else if (normstyle == TWO) {
fdotfloc = fnorm_sqr(); // Euclidean force 2-norm
MPI_Allreduce(&fdotfloc,&fdotf,1,MPI_DOUBLE,MPI_MAX,universe->uworld);
} else error->all(FLERR,"Illegal min_modify command");
if (fdotf < update->ftol*update->ftol) return FTOL;
// set new search direction h to f = -Grad(x)