X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=aabb79c7a7c0702e2ae082031cf9dbd21037122a;hb=2d562a1946322ae5b70bdce180321f32adbeab62;hp=c4355b3305a8995a79aa1cc3f90244510cb0364f;hpb=150c5f804a5088a01ef2bb1e934b5e65d10ac23e;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index c4355b3..aabb79c 100644
--- a/sic.c
+++ b/sic.c
@@ -112,26 +112,26 @@ 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,
-	//               0,5,5,5);
-	//moldyn_bc_check(&md);
+	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);
+	moldyn_bc_check(&md);
 
 	/* testing configuration */
-	r.x=2.8/2;	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.x=2.8/2;	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,
 	//           ATOM_ATTR_2BP,
-	           &r,&v);
-	r.x=-2.8/2;	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=-2.8/2;	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,
 	//           ATOM_ATTR_2BP,
-	           &r,&v);
+	//           &r,&v);
 
 	/* setting a nearest neighbour distance for the moldyn checks */
 	set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */
@@ -153,7 +153,7 @@ int main(int argc,char **argv) {
 	printf("[sic] set p/t scaling\n");
 	//set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,
 	//                 T_SCALE_BERENDSEN,100.0);
-	//set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
+	set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
 	
 	/* initial thermal fluctuations of particles (in equilibrium) */
 	printf("[sic] thermal init\n");
@@ -161,13 +161,13 @@ int main(int argc,char **argv) {
 
 	/* create the simulation schedule */
 	printf("[sic] adding schedule\n");
-	moldyn_add_schedule(&md,10000,.1);
+	moldyn_add_schedule(&md,100,1.0);
 
 	/* activate logging */
 	printf("[sic] activate logging\n");
 	moldyn_set_log_dir(&md,argv[1]);
 	moldyn_set_log(&md,LOG_TOTAL_ENERGY,1);
-	moldyn_set_log(&md,VISUAL_STEP,20);
+	moldyn_set_log(&md,VISUAL_STEP,1);
 
 	/*
 	 * let's do the actual md algorithm now