X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=posic.c;h=926e20c4e43ee38965e0bb62e01b87b09f7b858d;hb=83775c491117faa149281d0302fc8b8064d6b080;hp=04d9b7f1ff23bc0d3f5dcf504ff9f6f83b461979;hpb=3961d57b84198e336085fd79263fec40837066a0;p=physik%2Fposic.git

diff --git a/posic.c b/posic.c
index 04d9b7f..926e20c 100644
--- a/posic.c
+++ b/posic.c
@@ -51,12 +51,25 @@ int main(int argc,char **argv) {
 	t=TEMPERATURE;
 
 	printf("placing silicon atoms ... ");
-	count=create_lattice(DIAMOND,Si,M_SI,LC_SI,a,b,c,&si);
-	printf("(%d) ok!\n",count);
+	//count=create_lattice(DIAMOND,Si,M_SI,LC_SI,a,b,c,&si);
+	//printf("(%d) ok!\n",count);
+	count=2;
+	si=malloc(2*sizeof(t_atom));
+	si[0].r.x=2.0;
+	si[0].r.y=0;
+	si[0].r.z=0;
+	si[0].element=Si;
+	si[0].mass=14.0;
+	si[1].r.x=-2.0;
+	si[1].r.y=0;
+	si[1].r.z=0;
+	si[1].element=Si;
+	si[1].mass=14.0;
 
 	printf("setting thermal fluctuations\n");
-	thermal_init(si,&random,count,t);
-
+	//thermal_init(si,&random,count,t);
+	v3_zero(&(si[0].v));
+	v3_zero(&(si[1].v));
 
 	/* check kinetic energy */
 
@@ -73,7 +86,8 @@ int main(int argc,char **argv) {
 	md.atom=si;
 	md.potential=potential_lennard_jones;
 	md.force=force_lennard_jones;
-	md.cutoff_square=((LC_SI/4.0)*(LC_SI/4.0));
+	//md.cutoff_square=((LC_SI/4.0)*(LC_SI/4.0));
+	md.cutoff_square=36.0;
 	md.pot_params=&lj;
 	md.integrate=velocity_verlet;
 	md.time_steps=RUNS;
@@ -85,7 +99,7 @@ int main(int argc,char **argv) {
 	help=lj.sigma6*lj.sigma6;
 	lj.sigma6*=help;
 	lj.sigma12=lj.sigma6*lj.sigma6;
-	lj.epsilon=1;
+	lj.epsilon=10000;
 
 	u=get_e_pot(&md);