more foo

[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;
-       t_tersoff_mult_params tp;
+       //t_tersoff_mult_params tp;
 
        /* 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);
@@ -61,7 +64,7 @@ int main(int argc,char **argv) {
 
        /* 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");
@@ -91,12 +94,12 @@ int main(int argc,char **argv) {
 
        /* create the simulation schedule */
        printf("[sic] adding schedule\n");
-       moldyn_add_schedule(&md,1000,1.0e-15);
+       moldyn_add_schedule(&md,10000,1.0e-15);
 
        /* 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",50);
+       moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",100);
 
        /*
         * let's do the actual md algorithm now