more updates -> testing

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index 9cb2c55..5d85534 100644 (file)
--- 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