bc check probs

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index cbb81a3..0d3b798 100644 (file)
--- a/sic.c
+++ b/sic.c
@@ -108,20 +108,19 @@ int main(int argc,char **argv) {
 
        /* create the lattice / place atoms */
        printf("[sic] creating atoms\n");
-       //create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
-        //              ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-         //             //ATOM_ATTR_2BP|ATOM_ATTR_HB,
-          //            0,5,5,5);
+       create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
+                      ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+                      0,5,5,5);
 
        /* testing configuration */
-       r.x=-0.55*0.25*sqrt(3.0)*LC_SI; v.x=0;
-       r.y=0;                  v.y=0;
-       r.z=0;                  v.z=0;
-       add_atom(&md,SI,M_SI,0,ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,&r,&v);
-       r.x=+0.55*0.25*sqrt(3.0)*LC_SI; v.x=0;
-       r.y=0;                  v.y=0;
-       r.z=0;                  v.z=0;
-       add_atom(&md,SI,M_SI,0,ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,&r,&v);
+       //r.x=-0.55*0.25*sqrt(3.0)*LC_SI;       v.x=0;
+       //r.y=0;                        v.y=0;
+       //r.z=0;                        v.z=0;
+       //add_atom(&md,SI,M_SI,0,ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,&r,&v);
+       //r.x=+0.55*0.25*sqrt(3.0)*LC_SI;       v.x=0;
+       //r.y=0;                        v.y=0;
+       //r.z=0;                        v.z=0;
+       //add_atom(&md,SI,M_SI,0,ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,&r,&v);
 
        /* setting a nearest neighbour distance for the moldyn checks */
        set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */
@@ -141,12 +140,12 @@ int main(int argc,char **argv) {
 
        /* create the simulation schedule */
        printf("[sic] adding schedule\n");
-       moldyn_add_schedule(&md,1000,1.0e-15);
+       moldyn_add_schedule(&md,100,1.0e-15);
 
        /* activate logging */
        printf("[sic] activate logging\n");
-       moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",10);
-       moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",10);
+       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