X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=7c40a7e6c8f603f8ff375b08b40c30e8f37ce9ea;hb=180ff86ae35ca0ea6ee857e92e56120e65315d17;hp=649d1e9b149cefd4e1180ecc6a6fd5bdd2adf544;hpb=d0b3c58c84496f5a031f6121f54e2a3d00075b63;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index 649d1e9..7c40a7e 100644
--- a/sic.c
+++ b/sic.c
@@ -61,11 +61,11 @@ int main(int argc,char **argv) {
 
 	/* cutoff radius */
 	printf("[sic] setting cutoff radius\n");
-	set_cutoff(&md,5*LC_SI);
+	set_cutoff(&md,1*LC_SI);
 
 	/* set (initial) dimensions of simulation volume */
 	printf("[sic] setting dimensions\n");
-	set_dim(&md,10*LC_SI,10*LC_SI,10*LC_SI,TRUE);
+	set_dim(&md,4*LC_SI,4*LC_SI,4*LC_SI,TRUE);
 
 	/* set periodic boundary conditions in all directions */
 	printf("[sic] setting periodic boundary conditions\n");
@@ -80,11 +80,14 @@ int main(int argc,char **argv) {
 	//add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
 	//r.x=-r.x;
 	//add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
-	create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,ATOM_ATTR_2BP,0,10,10,10);
+	create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,ATOM_ATTR_2BP,0,4,4,4);
+
+	/* 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);
 	
 	/* initial thermal fluctuations of particles */
 	printf("[sic] thermal init\n");
@@ -92,12 +95,12 @@ 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