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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4986 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2010-10-06 19:31:20 +00:00
parent 19504bd847
commit 8bec336424
2 changed files with 29 additions and 9 deletions
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34
src/REPLICA/neb.cpp
View File

@ -137,9 +137,11 @@ void NEB::command(int narg, char **arg)
if (me_universe == 0) { if (me_universe == 0) {
if (universe->uscreen) if (universe->uscreen)
fprintf(universe->uscreen,"Step RD1 PE1 RD2 PE2 ... RDN PEN\n"); fprintf(universe->uscreen,"Step MaxReplicaForce MaxAtomForce "
"RD1 PE1 RD2 PE2 ... RDN PEN\n");
if (universe->ulogfile) if (universe->ulogfile)
fprintf(universe->ulogfile,"Step RD1 PE1 RD2 PE2 ... RDN PEN\n"); fprintf(universe->ulogfile,"Step MaxReplicaForce MaxAtomForce "
"RD1 PE1 RD2 PE2 ... RDN PEN\n");
} }
print_status(); print_status();
@ -180,7 +182,14 @@ void NEB::command(int narg, char **arg)
// must reinitialize minimizer so it re-creates its fix MINIMIZE // must reinitialize minimizer so it re-creates its fix MINIMIZE
if (me_universe == 0 && universe->uscreen) if (me_universe == 0 && universe->uscreen)
fprintf(universe->uscreen,"Setting up climbing NEB ...\n"); fprintf(universe->uscreen,"Setting up climbing ...\n");
if (me_universe == 0) {
if (universe->uscreen)
fprintf(universe->ulogfile,"Climbing replica = %d\n",top+1);
if (universe->ulogfile)
fprintf(universe->ulogfile,"Climbing replica = %d\n",top+1);
}
update->beginstep = update->firststep = update->ntimestep; update->beginstep = update->firststep = update->ntimestep;
update->endstep = update->laststep = update->firststep + n2steps; update->endstep = update->laststep = update->firststep + n2steps;
@ -193,9 +202,11 @@ void NEB::command(int narg, char **arg)
if (me_universe == 0) { if (me_universe == 0) {
if (universe->uscreen) if (universe->uscreen)
fprintf(universe->uscreen,"Step RD1 PE1 RD2 PE2 ... RDN PEN\n"); fprintf(universe->uscreen,"Step MaxReplicaForce MaxAtomForce "
"RD1 PE1 RD2 PE2 ... RDN PEN\n");
if (universe->ulogfile) if (universe->ulogfile)
fprintf(universe->ulogfile,"Step RD1 PE1 RD2 PE2 ... RDN PEN\n"); fprintf(universe->ulogfile,"Step MaxReplicaForce MaxAtomForce "
"RD1 PE1 RD2 PE2 ... RDN PEN\n");
} }
print_status(); print_status();
@ -350,6 +361,13 @@ void NEB::open(char *file)
void NEB::print_status() void NEB::print_status()
{ {
double fnorm2 = sqrt(update->minimize->fnorm_sqr());
double fmaxreplica;
MPI_Allreduce(&fnorm2,&fmaxreplica,1,MPI_DOUBLE,MPI_MAX,roots);
double fnorminf = update->minimize->fnorm_inf();
double fmaxatom;
MPI_Allreduce(&fnorminf,&fmaxatom,1,MPI_DOUBLE,MPI_MAX,roots);
double one[3]; double one[3];
one[0] = fneb->veng; one[0] = fneb->veng;
one[1] = fneb->plen; one[1] = fneb->plen;
@ -366,13 +384,15 @@ void NEB::print_status()
if (me_universe == 0) { if (me_universe == 0) {
if (universe->uscreen) { if (universe->uscreen) {
fprintf(universe->uscreen,"%d ",update->ntimestep); fprintf(universe->uscreen,"%d %g %g ",update->ntimestep,
fmaxreplica,fmaxatom);
for (int i = 0; i < nreplica; i++) for (int i = 0; i < nreplica; i++)
fprintf(universe->uscreen,"%g %g ",rdist[i],all[i][0]); fprintf(universe->uscreen,"%g %g ",rdist[i],all[i][0]);
fprintf(universe->uscreen,"\n"); fprintf(universe->uscreen,"\n");
} }
if (universe->ulogfile) { if (universe->ulogfile) {
fprintf(universe->ulogfile,"%d ",update->ntimestep); fprintf(universe->ulogfile,"%d %g %g ",update->ntimestep,
fmaxreplica,fmaxatom);
for (int i = 0; i < nreplica; i++) for (int i = 0; i < nreplica; i++)
fprintf(universe->ulogfile,"%g %g ",rdist[i],all[i][0]); fprintf(universe->ulogfile,"%g %g ",rdist[i],all[i][0]);
fprintf(universe->ulogfile,"\n"); fprintf(universe->ulogfile,"\n");

4
src/min.h
View File

@ -38,6 +38,8 @@ class Min : protected Pointers {
int request(class Pair *, int, double); int request(class Pair *, int, double);
double memory_usage() {return 0.0;} double memory_usage() {return 0.0;}
void modify_params(int, char **); void modify_params(int, char **);
double fnorm_sqr();
double fnorm_inf();
virtual void init_style() {} virtual void init_style() {}
virtual void setup_style() = 0; virtual void setup_style() = 0;
@ -97,8 +99,6 @@ class Min : protected Pointers {
void ev_setup(); void ev_setup();
void ev_set(int); void ev_set(int);
double fnorm_sqr();
double fnorm_inf();
char *stopstrings(int); char *stopstrings(int);
}; };