security ci

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index 9c98857..9cb2c55 100644 (file)
--- a/sic.c
+++ b/sic.c
@@ -30,6 +30,9 @@ int main(int argc,char **argv) {
        /* misc variables, mainly to initialize stuff */
        t_3dvec r,v;
 
+       /* temperature */
+       double t;
+
        /* initialize moldyn */
        printf("[sic] moldyn init\n");
        moldyn_init(&md,argc,argv);
@@ -80,6 +83,10 @@ 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");
@@ -88,15 +95,18 @@ 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,1000,1.0e-15);
+       moldyn_add_schedule(&md,10000,1.0e-12);
 
        /* activate logging */
        printf("[sic] activate logging\n");
-       moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",100);
-       moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",50);
+       moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",1);
+       moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",1);
 
        /*
         * let's do the actual md algorithm now