X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=bc10e314fe3b11121fe3b6b1b86a475cb13af6fe;hb=72df64eacc634e315f2205fc7bd2406223f92bf3;hp=8c0e648cf544ad454d7a45d9421314213cc3a31a;hpb=d9e7f195bbb219ad4c2de0e5f54d023ef9e669fb;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index 8c0e648..bc10e31 100644
--- a/sic.c
+++ b/sic.c
@@ -107,20 +107,24 @@ int main(int argc,char **argv) {
 	set_pbc(&md,TRUE,TRUE,TRUE);
 
 	/* 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);
+	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);
 
 	/* 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=2.45/2;	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=-2.45/2;	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 */
 	set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */
@@ -128,11 +132,12 @@ int main(int argc,char **argv) {
 	/* set temperature */
 	printf("[sic] setting temperature\n");
 	//set_temperature(&md,273.0+450.0);
-	set_temperature(&md,0.0);
+	set_temperature(&md,1.0);
+	//set_temperature(&md,273.0);
 
 	/* 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");
@@ -140,12 +145,13 @@ int main(int argc,char **argv) {
 
 	/* create the simulation schedule */
 	printf("[sic] adding schedule\n");
-	moldyn_add_schedule(&md,100,1.0);
+	moldyn_add_schedule(&md,1000,1.0);
 
 	/* 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_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