X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=26bb8c8a87898390a10da1b974b7be7facd238fc;hb=746278fb5c566b621b70c78b38d8b6c0b4e2677f;hp=5f50bd802440865c0585ff57e9f5395c35fa387c;hpb=01be83f52829176f95a7fa6bb38a9f3518d44aa9;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index 5f50bd8..26bb8c8 100644
--- a/sic.c
+++ b/sic.c
@@ -96,7 +96,7 @@ int main(int argc,char **argv) {
 
 	/* set (initial) dimensions of simulation volume */
 	printf("[sic] setting dimensions\n");
-	set_dim(&md,3*LC_SI,3*LC_SI,3*LC_SI,TRUE);
+	set_dim(&md,5*LC_SI,5*LC_SI,5*LC_SI,TRUE);
 
 	/* set periodic boundary conditions in all directions */
 	printf("[sic] setting periodic boundary conditions\n");
@@ -106,15 +106,17 @@ int main(int argc,char **argv) {
 	printf("[sic] creating atoms\n");
 	create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+	               //ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP,
 	               //ATOM_ATTR_2BP|ATOM_ATTR_HB,
-	               0,3,3,3);
+	               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 temperature */
 	printf("[sic] setting temperature\n");
-	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");
@@ -126,12 +128,12 @@ int main(int argc,char **argv) {
 
 	/* create the simulation schedule */
 	printf("[sic] adding schedule\n");
-	moldyn_add_schedule(&md,100,1.0e-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",1);
-	moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",1);
+	moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",100);
+	moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",100);
 
 	/*
 	 * let's do the actual md algorithm now