projects
/
physik
/
posic.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
safety checkin, gergo here!
[physik/posic.git]
/
sic.c
diff --git
a/sic.c
b/sic.c
index
5bdfeea
..
f8e6ce1
100644
(file)
--- a/
sic.c
+++ b/
sic.c
@@
-35,14
+35,6
@@
int hook(void *moldyn,void *hook_params) {
md=moldyn;
md=moldyn;
-// vortrag
-set_temperature(moldyn,(4-md->schedule.count)*1000.0);
-set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0);
-
-return 0;
-
- printf("\nschedule hook: ");
-
if(!(md->schedule.count%2)) {
/* add carbon at random place, and enable t scaling */
for(j=0;j<NR_ATOMS;j++) {
if(!(md->schedule.count%2)) {
/* add carbon at random place, and enable t scaling */
for(j=0;j<NR_ATOMS;j++) {
@@
-297,7
+289,7
@@
int main(int argc,char **argv) {
set_pressure(&md,BAR);
/* set amount of steps to skip before average calc */
set_pressure(&md,BAR);
/* set amount of steps to skip before average calc */
- set_mean_skip(&md,
5
00);
+ set_mean_skip(&md,
10
00);
/* set p/t scaling */
//set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
/* set p/t scaling */
//set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);