X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=0d3b79802010a03284162f6a0ffb4c1c678c8076;hb=bb3e6f4ab3dfea9083e0d5b7d403ee6197f4041d;hp=cbb81a3b5fe5d9311c699c304c34eecc69c1936c;hpb=1d32be0a3b47add316f22f506b8595d56ac09a34;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index cbb81a3..0d3b798 100644
--- a/sic.c
+++ b/sic.c
@@ -108,20 +108,19 @@ int main(int argc,char **argv) {
 
 	/* create the lattice / place atoms */
 	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_2BP|ATOM_ATTR_HB,
-	   //            0,5,5,5);
+	create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
+	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+	               0,5,5,5);
 
 	/* testing configuration */
-	r.x=-0.55*0.25*sqrt(3.0)*LC_SI;	v.x=0;
-	r.y=0;			v.y=0;
-	r.z=0;			v.z=0;
-	add_atom(&md,SI,M_SI,0,ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,&r,&v);
-	r.x=+0.55*0.25*sqrt(3.0)*LC_SI;	v.x=0;
-	r.y=0;			v.y=0;
-	r.z=0;			v.z=0;
-	add_atom(&md,SI,M_SI,0,ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,&r,&v);
+	//r.x=-0.55*0.25*sqrt(3.0)*LC_SI;	v.x=0;
+	//r.y=0;			v.y=0;
+	//r.z=0;			v.z=0;
+	//add_atom(&md,SI,M_SI,0,ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,&r,&v);
+	//r.x=+0.55*0.25*sqrt(3.0)*LC_SI;	v.x=0;
+	//r.y=0;			v.y=0;
+	//r.z=0;			v.z=0;
+	//add_atom(&md,SI,M_SI,0,ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,&r,&v);
 
 	/* setting a nearest neighbour distance for the moldyn checks */
 	set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */
@@ -141,12 +140,12 @@ 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,100,1.0e-15);
 
 	/* activate logging */
 	printf("[sic] activate logging\n");
-	moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",10);
-	moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",10);
+	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