projects
/
physik
/
posic.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
more tersoff changes, still a mess!
[physik/posic.git]
/
sic.c
diff --git
a/sic.c
b/sic.c
index
d6e85fb
..
8073559
100644
(file)
--- a/
sic.c
+++ b/
sic.c
@@
-110,12
+110,12
@@
int main(int argc,char **argv) {
0,5,5,5);
/* setting a nearest neighbour distance for the moldyn checks */
0,5,5,5);
/* setting a nearest neighbour distance for the moldyn checks */
- set_nn_dist(&md,
sqrt(3.0)*LC_SI/4.0
); /* diamond ! */
+ set_nn_dist(&md,
0.25*sqrt(3.0)*LC_SI
); /* diamond ! */
/* set temperature */
printf("[sic] setting temperature\n");
/* set temperature */
printf("[sic] setting temperature\n");
- set_temperature(&md,273.0+450.0);
-
//
set_temperature(&md,0.0);
+
//
set_temperature(&md,273.0+450.0);
+ set_temperature(&md,0.0);
/* set p/t scaling */
printf("[sic] set p/t scaling\n");
/* set p/t scaling */
printf("[sic] set p/t scaling\n");
@@
-127,12
+127,12
@@
int main(int argc,char **argv) {
/* create the simulation schedule */
printf("[sic] adding schedule\n");
/* create the simulation schedule */
printf("[sic] adding schedule\n");
- moldyn_add_schedule(&md,100
00
,1.0e-15);
+ moldyn_add_schedule(&md,100,1.0e-15);
/* activate logging */
printf("[sic] activate logging\n");
/* activate logging */
printf("[sic] activate logging\n");
- moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",1
00
);
- moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",1
00
);
+ moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",1);
+ moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",1);
/*
* let's do the actual md algorithm now
/*
* let's do the actual md algorithm now