X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=807355924802253d27728052f954b1fa2b394a8e;hb=0acbade9c8d1ed354c333955dc2c5575540a9236;hp=d6e85fb1d3d236e8f0521d7c3aa763c606d50829;hpb=ade81aa2afb15f22e98ed9595ff303d4fedfe122;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index d6e85fb..8073559 100644
--- 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 */
-	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(&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");
@@ -127,12 +127,12 @@ int main(int argc,char **argv) {
 
 	/* create the simulation schedule */
 	printf("[sic] adding schedule\n");
-	moldyn_add_schedule(&md,10000,1.0e-15);
+	moldyn_add_schedule(&md,100,1.0e-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",100);
+	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