ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5451 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2011-01-03 22:42:04 +00:00
parent 80a03a695f
commit c0ca611a19
2 changed files with 8 additions and 4 deletions
Download Patch File Download Diff File Expand all files Collapse all files

4
src/min_fire.cpp
View File

@ -193,15 +193,15 @@ int MinFire::iterate(int maxiter)
neval++; neval++;
// energy tolerance criterion // energy tolerance criterion
// only check after DELAYSTEP elapsed since velocties reset to 0
// sync across replicas if running multi-replica minimization // sync across replicas if running multi-replica minimization
if (update->etol > 0.0) { if (update->etol > 0.0 && ntimestep-last_negative > DELAYSTEP) {
if (update->multireplica == 0) { if (update->multireplica == 0) {
if (fabs(ecurrent-eprevious) < if (fabs(ecurrent-eprevious) <
update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY)) update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY))
return ETOL; return ETOL;
} else { } else {
printf("EEE %g %g\n",ecurrent,eprevious);
if (fabs(ecurrent-eprevious) < if (fabs(ecurrent-eprevious) <
update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY)) update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY))
flag = 0; flag = 0;

8
src/min_quickmin.cpp
View File

@ -35,6 +35,8 @@ enum{MAXITER,MAXEVAL,ETOL,FTOL,DOWNHILL,ZEROALPHA,ZEROFORCE,ZEROQUAD};
#define MIN(A,B) ((A) < (B)) ? (A) : (B) #define MIN(A,B) ((A) < (B)) ? (A) : (B)
#define MAX(A,B) ((A) > (B)) ? (A) : (B) #define MAX(A,B) ((A) > (B)) ? (A) : (B)
#define DELAYSTEP 5
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
MinQuickMin::MinQuickMin(LAMMPS *lmp) : Min(lmp) {} MinQuickMin::MinQuickMin(LAMMPS *lmp) : Min(lmp) {}
@ -82,6 +84,7 @@ int MinQuickMin::iterate(int maxiter)
double dtvone,dtv,dtfm; double dtvone,dtv,dtfm;
alpha_final = 0.0; alpha_final = 0.0;
int last_negative = update->ntimestep;
for (int iter = 0; iter < maxiter; iter++) { for (int iter = 0; iter < maxiter; iter++) {
ntimestep = ++update->ntimestep; ntimestep = ++update->ntimestep;
@ -100,6 +103,7 @@ int MinQuickMin::iterate(int maxiter)
MPI_Allreduce(&vdotf,&vdotfall,1,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(&vdotf,&vdotfall,1,MPI_DOUBLE,MPI_SUM,world);
if (vdotfall < 0.0) { if (vdotfall < 0.0) {
last_negative = ntimestep;
for (int i = 0; i < nlocal; i++) for (int i = 0; i < nlocal; i++)
v[i][0] = v[i][1] = v[i][2] = 0.0; v[i][0] = v[i][1] = v[i][2] = 0.0;
@ -163,15 +167,15 @@ int MinQuickMin::iterate(int maxiter)
neval++; neval++;
// energy tolerance criterion // energy tolerance criterion
// only check after DELAYSTEP elapsed since velocties reset to 0
// sync across replicas if running multi-replica minimization // sync across replicas if running multi-replica minimization
if (update->etol > 0.0) { if (update->etol > 0.0 && ntimestep-last_negative > DELAYSTEP) {
if (update->multireplica == 0) { if (update->multireplica == 0) {
if (fabs(ecurrent-eprevious) < if (fabs(ecurrent-eprevious) <
update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY)) update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY))
return ETOL; return ETOL;
} else { } else {
printf("EEE %g %g\n",ecurrent,eprevious);
if (fabs(ecurrent-eprevious) < if (fabs(ecurrent-eprevious) <
update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY)) update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY))
flag = 0; flag = 0;