X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=1e29a85d9647341d316def20e9f1a097046d41f3;hb=1d83ceb2ce2ff5150fd079f1066b7f583e38c8f4;hp=cbb81a3b5fe5d9311c699c304c34eecc69c1936c;hpb=1d32be0a3b47add316f22f506b8595d56ac09a34;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index cbb81a3..1e29a85 100644
--- a/sic.c
+++ b/sic.c
@@ -107,20 +107,19 @@ int main(int argc,char **argv) {
 	set_pbc(&md,TRUE,TRUE,TRUE);
 
 	/* create the lattice / place atoms */
-	printf("[sic] creating atoms\n");
+	//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);
+	//               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;
+	r.x=2.7/2;	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;
+	r.x=-2.7/2;	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 */
@@ -133,7 +132,7 @@ int main(int argc,char **argv) {
 
 	/* set p/t scaling */
 	printf("[sic] set p/t scaling\n");
-	set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100*tau);
+	set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
 	
 	/* initial thermal fluctuations of particles (in equilibrium) */
 	printf("[sic] thermal init\n");
@@ -141,12 +140,13 @@ 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,1000,1.0);
 
 	/* 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_dir(&md,"saves/test");
+	moldyn_set_log(&md,LOG_TOTAL_ENERGY,10);
+	moldyn_set_log(&md,VISUAL_STEP,10);
 
 	/*
 	 * let's do the actual md algorithm now