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");
/* 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");
/* 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",100);
+ 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