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[physik/posic.git]
/
sic.c
diff --git
a/sic.c
b/sic.c
index
9c98857
..
b5a8d93
100644
(file)
--- a/
sic.c
+++ b/
sic.c
@@
-25,11
+25,14
@@
int main(int argc,char **argv) {
/* potential parameters */
t_lj_params lj;
t_ho_params ho;
/* potential parameters */
t_lj_params lj;
t_ho_params ho;
- t_tersoff_mult_params tp;
+
//
t_tersoff_mult_params tp;
/* misc variables, mainly to initialize stuff */
t_3dvec r,v;
/* misc variables, mainly to initialize stuff */
t_3dvec r,v;
+ /* temperature */
+ double t;
+
/* initialize moldyn */
printf("[sic] moldyn init\n");
moldyn_init(&md,argc,argv);
/* initialize moldyn */
printf("[sic] moldyn init\n");
moldyn_init(&md,argc,argv);
@@
-61,7
+64,7
@@
int main(int argc,char **argv) {
/* cutoff radius */
printf("[sic] setting cutoff radius\n");
/* cutoff radius */
printf("[sic] setting cutoff radius\n");
- set_cutoff(&md,LC_SI);
+ set_cutoff(&md,
5*
LC_SI);
/* set (initial) dimensions of simulation volume */
printf("[sic] setting dimensions\n");
/* set (initial) dimensions of simulation volume */
printf("[sic] setting dimensions\n");
@@
-91,12
+94,12
@@
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,1000,1.0e-15);
+ moldyn_add_schedule(&md,1000
0
,1.0e-15);
/* activate logging */
printf("[sic] activate logging\n");
moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",100);
/* activate logging */
printf("[sic] activate logging\n");
moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",100);
- moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",
5
0);
+ moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",
10
0);
/*
* let's do the actual md algorithm now
/*
* let's do the actual md algorithm now