X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=blobdiff_plain;f=sic.c;h=8c0e648cf544ad454d7a45d9421314213cc3a31a;hb=d9e7f195bbb219ad4c2de0e5f54d023ef9e669fb;hp=5f50bd802440865c0585ff57e9f5395c35fa387c;hpb=15dd7ee084a5db24a3e1a15428cd47e8d61fda5b;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index 5f50bd8..8c0e648 100644
--- a/sic.c
+++ b/sic.c
@@ -26,6 +26,9 @@ int main(int argc,char **argv) {
 	/* misc parameters */
 	double tau;
 
+	/* testing location & velocity vector */
+	t_3dvec r,v;
+
 	/* values */
 	tau=1.0e-15;	/* delta t = 1 fs */
 
@@ -93,27 +96,38 @@ int main(int argc,char **argv) {
 	/* cutoff radius */
 	printf("[sic] setting cutoff radius\n");
 	set_cutoff(&md,TM_S_SI);
+	//set_cutoff(&md,2*LC_SI);
 
 	/* set (initial) dimensions of simulation volume */
 	printf("[sic] setting dimensions\n");
-	set_dim(&md,3*LC_SI,3*LC_SI,3*LC_SI,TRUE);
+	set_dim(&md,5*LC_SI,5*LC_SI,5*LC_SI,TRUE);
 
 	/* set periodic boundary conditions in all directions */
 	printf("[sic] setting periodic boundary conditions\n");
 	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,
-	               //ATOM_ATTR_2BP|ATOM_ATTR_HB,
-	               0,3,3,3);
+	//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);
 
 	/* setting a nearest neighbour distance for the moldyn checks */
-	set_nn_dist(&md,sqrt(3.0)*LC_SI/4.0); /* diamond ! */
+	set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */
 
 	/* set temperature */
 	printf("[sic] setting temperature\n");
+	//set_temperature(&md,273.0+450.0);
 	set_temperature(&md,0.0);
 
 	/* set p/t scaling */
@@ -126,7 +140,7 @@ 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,100,1.0);
 
 	/* activate logging */
 	printf("[sic] activate logging\n");