foo

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index c4355b3..aabb79c 100644 (file)
--- a/sic.c
+++ b/sic.c
@@ -112,26 +112,26 @@ 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,
-       //               0,5,5,5);
-       //moldyn_bc_check(&md);
+       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);
+       moldyn_bc_check(&md);
 
        /* testing configuration */
-       r.x=2.8/2;      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.x=2.8/2;    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,
        //           ATOM_ATTR_2BP,
-                  &r,&v);
-       r.x=-2.8/2;     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=-2.8/2;   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,
        //           ATOM_ATTR_2BP,
-                  &r,&v);
+       //           &r,&v);
 
        /* setting a nearest neighbour distance for the moldyn checks */
        set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */
@@ -153,7 +153,7 @@ int main(int argc,char **argv) {
        printf("[sic] set p/t scaling\n");
        //set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,
        //                 T_SCALE_BERENDSEN,100.0);
-       //set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
+       set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
        
        /* initial thermal fluctuations of particles (in equilibrium) */
        printf("[sic] thermal init\n");
@@ -161,13 +161,13 @@ int main(int argc,char **argv) {
 
        /* create the simulation schedule */
        printf("[sic] adding schedule\n");
-       moldyn_add_schedule(&md,10000,.1);
+       moldyn_add_schedule(&md,100,1.0);
 
        /* activate logging */
        printf("[sic] activate logging\n");
        moldyn_set_log_dir(&md,argv[1]);
        moldyn_set_log(&md,LOG_TOTAL_ENERGY,1);
-       moldyn_set_log(&md,VISUAL_STEP,20);
+       moldyn_set_log(&md,VISUAL_STEP,1);
 
        /*
         * let's do the actual md algorithm now