X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=b5a8d93c1d46f2eb0e1266dce100b706cc21a1c2;hb=76f807f6dda48b6d606309cea79005e612e4f665;hp=9c988573bae2b736f58a677f5abaadc0fb96abfe;hpb=7aface2e184e527132819f17b0fa18a6e1ba4bc3;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index 9c98857..b5a8d93 100644
--- 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