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energy_scale bug + log count bug fixed
author
hackbard
<hackbard@sage.physik.uni-augsburg.de>
Tue, 2 Oct 2007 13:41:38 +0000
(15:41 +0200)
committer
hackbard
<hackbard@sage.physik.uni-augsburg.de>
Tue, 2 Oct 2007 13:41:38 +0000
(15:41 +0200)
moldyn.c
patch
|
blob
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diff --git
a/moldyn.c
b/moldyn.c
index
92c4e58
..
415581c
100644
(file)
--- a/
moldyn.c
+++ b/
moldyn.c
@@
-1371,9
+1371,6
@@
int moldyn_integrate(t_moldyn *moldyn) {
moldyn->tau_square=moldyn->tau*moldyn->tau;
moldyn->cutoff_square=moldyn->cutoff*moldyn->cutoff;
moldyn->tau_square=moldyn->tau*moldyn->tau;
moldyn->cutoff_square=moldyn->cutoff*moldyn->cutoff;
- /* energy scaling factor */
- energy_scale=moldyn->count*EV;
-
/* get current time */
gettimeofday(&t1,NULL);
/* get current time */
gettimeofday(&t1,NULL);
@@
-1413,6
+1410,9
@@
return 0;
moldyn->tau_square=moldyn->tau*moldyn->tau;
moldyn->time_steps=sched->runs[sched->count];
moldyn->tau_square=moldyn->tau*moldyn->tau;
moldyn->time_steps=sched->runs[sched->count];
+ /* energy scaling factor (might change!) */
+ energy_scale=moldyn->count*EV;
+
/* integration according to schedule */
for(i=0;i<moldyn->time_steps;i++) {
/* integration according to schedule */
for(i=0;i<moldyn->time_steps;i++) {
@@
-1435,7
+1435,7
@@
return 0;
/* check for log & visualization */
if(e) {
/* check for log & visualization */
if(e) {
- if(!(
i
%e))
+ if(!(
moldyn->total_steps
%e))
dprintf(moldyn->efd,
"%f %f %f %f\n",
moldyn->time,moldyn->ekin/energy_scale,
dprintf(moldyn->efd,
"%f %f %f %f\n",
moldyn->time,moldyn->ekin/energy_scale,
@@
-1443,7
+1443,7
@@
return 0;
get_total_energy(moldyn)/energy_scale);
}
if(m) {
get_total_energy(moldyn)/energy_scale);
}
if(m) {
- if(!(
i
%m)) {
+ if(!(
moldyn->total_steps
%m)) {
momentum=get_total_p(moldyn);
dprintf(moldyn->mfd,
"%f %f %f %f %f\n",moldyn->time,
momentum=get_total_p(moldyn);
dprintf(moldyn->mfd,
"%f %f %f %f %f\n",moldyn->time,
@@
-1452,7
+1452,7
@@
return 0;
}
}
if(p) {
}
}
if(p) {
- if(!(
i
%p)) {
+ if(!(
moldyn->total_steps
%p)) {
dprintf(moldyn->pfd,
"%f %f %f %f %f\n",moldyn->time,
moldyn->p/BAR,moldyn->p_avg/BAR,
dprintf(moldyn->pfd,
"%f %f %f %f %f\n",moldyn->time,
moldyn->p/BAR,moldyn->p_avg/BAR,
@@
-1460,14
+1460,14
@@
return 0;
}
}
if(t) {
}
}
if(t) {
- if(!(
i
%t)) {
+ if(!(
moldyn->total_steps
%t)) {
dprintf(moldyn->tfd,
"%f %f %f\n",
moldyn->time,moldyn->t,moldyn->t_avg);
}
}
if(s) {
dprintf(moldyn->tfd,
"%f %f %f\n",
moldyn->time,moldyn->t,moldyn->t_avg);
}
}
if(s) {
- if(!(
i
%s)) {
+ if(!(
moldyn->total_steps
%s)) {
snprintf(dir,128,"%s/s-%07.f.save",
moldyn->vlsdir,moldyn->time);
fd=open(dir,O_WRONLY|O_TRUNC|O_CREAT,
snprintf(dir,128,"%s/s-%07.f.save",
moldyn->vlsdir,moldyn->time);
fd=open(dir,O_WRONLY|O_TRUNC|O_CREAT,
@@
-1482,14
+1482,14
@@
return 0;
}
}
if(v) {
}
}
if(v) {
- if(!(
i
%v)) {
+ if(!(
moldyn->total_steps
%v)) {
visual_atoms(&(moldyn->vis),moldyn->time,
moldyn->atom,moldyn->count);
}
}
/* display progress */
visual_atoms(&(moldyn->vis),moldyn->time,
moldyn->atom,moldyn->count);
}
}
/* display progress */
- if(!(
i
%10)) {
+ if(!(
moldyn->total_steps
%10)) {
/* get current time */
gettimeofday(&t2,NULL);
/* get current time */
gettimeofday(&t2,NULL);