git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11397 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2014-01-30 20:10:14 +00:00
parent 55e016a581
commit dcf9c93db0
3 changed files with 31 additions and 23 deletions

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@ -100,7 +100,14 @@ void TAD::command(int narg, char **arg)
char *id_compute = new char[strlen(arg[6])+1]; char *id_compute = new char[strlen(arg[6])+1];
strcpy(id_compute,arg[6]); strcpy(id_compute,arg[6]);
// quench minimizer is set by min_style command
// NEB minimizer is set by options, default = quickmin
int n = strlen(update->minimize_style) + 1;
min_style = new char[n];
strcpy(min_style,update->minimize_style);
options(narg-7,&arg[7]); options(narg-7,&arg[7]);
// total # of timesteps must be multiple of t_event // total # of timesteps must be multiple of t_event
@ -255,7 +262,6 @@ void TAD::command(int narg, char **arg)
update->whichflag = 1; update->whichflag = 1;
lmp->init(); lmp->init();
update->integrate->setup(); update->integrate->setup();
// }
// main loop: look for events until out of time // main loop: look for events until out of time
// (1) dynamics, store state, quench, check event, restore state // (1) dynamics, store state, quench, check event, restore state
@ -579,10 +585,10 @@ void TAD::options(int narg, char **arg)
n2steps_neb = 100; n2steps_neb = 100;
nevery_neb = 10; nevery_neb = 10;
min_style = new char[3]; int n = strlen("quickmin") + 1;
strcpy(min_style,"cg"); min_style_neb = new char[n];
min_style_neb = new char[9];
strcpy(min_style_neb,"quickmin"); strcpy(min_style_neb,"quickmin");
dt_neb = update->dt;
neb_logfilename = NULL; neb_logfilename = NULL;
int iarg = 0; int iarg = 0;
@ -610,22 +616,20 @@ void TAD::options(int narg, char **arg)
nevery_neb < 0) error->all(FLERR,"Illegal tad command"); nevery_neb < 0) error->all(FLERR,"Illegal tad command");
iarg += 6; iarg += 6;
} else if (strcmp(arg[iarg],"min_style") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal tad command");
int n = strlen(arg[iarg+1]) + 1;
delete [] min_style;
min_style = new char[n];
strcpy(min_style,arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"neb_style") == 0) { } else if (strcmp(arg[iarg],"neb_style") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal tad command"); if (iarg+2 > narg) error->all(FLERR,"Illegal tad command");
int n = strlen(arg[iarg+1]) + 1;
delete [] min_style_neb; delete [] min_style_neb;
int n = strlen(arg[iarg+1]) + 1;
min_style_neb = new char[n]; min_style_neb = new char[n];
strcpy(min_style_neb,arg[iarg+1]); strcpy(min_style_neb,arg[iarg+1]);
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"neb_step") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal tad command");
dt_neb = force->numeric(FLERR,arg[iarg+1]);
if (dt_neb <= 0.0) error->all(FLERR,"Illegal tad command");
iarg += 2;
} else if (strcmp(arg[iarg],"neb_log") == 0) { } else if (strcmp(arg[iarg],"neb_log") == 0) {
delete [] neb_logfilename; delete [] neb_logfilename;
if (iarg+2 > narg) error->all(FLERR,"Illegal tad command"); if (iarg+2 > narg) error->all(FLERR,"Illegal tad command");
@ -725,7 +729,7 @@ void TAD::perform_neb(int ievent)
memory->destroy(buf_init); memory->destroy(buf_init);
memory->destroy(buf_final); memory->destroy(buf_final);
// run NEB // run NEB with NEB timestep
int beginstep_hold = update->beginstep; int beginstep_hold = update->beginstep;
int endstep_hold = update->endstep; int endstep_hold = update->endstep;
@ -737,18 +741,22 @@ void TAD::perform_neb(int ievent)
universe->uscreen = uscreen_neb; universe->uscreen = uscreen_neb;
} }
// Had to bypass timer interface // had to bypass timer interface
// because timer->array is reset // because timer->array is reset inside neb->run()
// inside neb->run()
// timer->barrier_start(TIME_LOOP); // timer->barrier_start(TIME_LOOP);
// neb->run(); // neb->run();
// timer->barrier_stop(TIME_LOOP); // timer->barrier_stop(TIME_LOOP);
// time_neb += timer->array[TIME_LOOP]; // time_neb += timer->array[TIME_LOOP];
MPI_Barrier(world); MPI_Barrier(world);
double time_tmp = MPI_Wtime(); double time_tmp = MPI_Wtime();
double dt_hold = update->dt;
update->dt = dt_neb;
neb->run(); neb->run();
update->dt = dt_hold;
MPI_Barrier(world); MPI_Barrier(world);
time_neb += MPI_Wtime() - time_tmp; time_neb += MPI_Wtime() - time_tmp;

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@ -34,7 +34,7 @@ class TAD : protected Pointers {
int me,nprocs; int me,nprocs;
int nsteps,t_event; int nsteps,t_event;
double templo,temphi,delta_conf,tmax; double templo,temphi,delta_conf,tmax;
double etol,ftol,etol_neb,ftol_neb; double etol,ftol,etol_neb,ftol_neb,dt_neb;
int maxiter,maxeval,n1steps_neb,n2steps_neb,nevery_neb; int maxiter,maxeval,n1steps_neb,n2steps_neb,nevery_neb;
char *min_style, *min_style_neb; char *min_style, *min_style_neb;
double delta_beta,ratio_beta; double delta_beta,ratio_beta;

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@ -1 +1 @@
#define LAMMPS_VERSION "31 Jan 2014" #define LAMMPS_VERSION "1 Feb 2014"