X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=5d85534df5d8620710d388df03f5e2b8ae0f9791;hb=3ce21f4433c04699bb6f47f0332a6f0e3c462f5e;hp=9cb2c554f42c0d81e98e202ab12223d65c19b976;hpb=56fe12b9eabe0cfa493e2f1b1d0d7d219ae8705b;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index 9cb2c55..5d85534 100644
--- a/sic.c
+++ b/sic.c
@@ -25,7 +25,7 @@ int main(int argc,char **argv) {
 	/* potential parameters */
 	t_lj_params lj;
 	t_ho_params ho;
-	t_tersoff_mult_params tp;
+	//t_tersoff_mult_params tp;
 
 	/* misc variables, mainly to initialize stuff */
 	t_3dvec r,v;
@@ -64,11 +64,12 @@ int main(int argc,char **argv) {
 
 	/* cutoff radius */
 	printf("[sic] setting cutoff radius\n");
-	set_cutoff(&md,LC_SI);
+	set_cutoff(&md,5*LC_SI);
 
 	/* set (initial) dimensions of simulation volume */
 	printf("[sic] setting dimensions\n");
 	set_dim(&md,10*LC_SI,10*LC_SI,10*LC_SI,TRUE);
+	printf("%.15f <---\n",md.vis.dim.x);
 
 	/* set periodic boundary conditions in all directions */
 	printf("[sic] setting periodic boundary conditions\n");
@@ -83,10 +84,6 @@ int main(int argc,char **argv) {
 	add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
 	r.x=-r.x;
 	add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
-	printf("[sic] check: there are %d atoms\n",md.count);
-	printf("[sic] check: atoms x pos: %.15f %.15f\n",md.atom[0].r.x,md.atom[1].r.x);
-	printf("[sic] check: atoms x vel: %.15f %.15f\n",md.atom[0].v.x,md.atom[1].v.x);
-	printf("[sic] check: atoms mass: %.35f %.35f\n",md.atom[0].mass,md.atom[1].mass);
 
 	/* set temperature */
 	printf("[sic] setting temperature\n");
@@ -95,18 +92,15 @@ int main(int argc,char **argv) {
 	/* initial thermal fluctuations of particles */
 	printf("[sic] thermal init\n");
 	thermal_init(&md);
-	printf("[sic] check: there are %d atoms\n",md.count);
-	printf("[sic] check: atoms x pos: %.15f %.15f\n",md.atom[0].r.x,md.atom[1].r.x);
-	printf("[sic] check: atoms x vel: %.15f %.15f\n",md.atom[0].v.x,md.atom[1].v.x);
 
 	/* create the simulation schedule */
 	printf("[sic] adding schedule\n");
-	moldyn_add_schedule(&md,10000,1.0e-12);
+	moldyn_add_schedule(&md,10000,1.0e-15);
 
 	/* 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(&md,LOG_TOTAL_ENERGY,"saves/test-energy",100);
+	moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",100);
 
 	/*
 	 * let's do the actual md algorithm now