bc check probs

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index 5f50bd8..0d3b798 100644 (file)
--- a/sic.c
+++ b/sic.c
@@ -26,6 +26,9 @@ int main(int argc,char **argv) {
        /* misc parameters */
        double tau;
 
+       /* testing location & velocity vector */
+       t_3dvec r,v;
+
        /* values */
        tau=1.0e-15;    /* delta t = 1 fs */
 
@@ -93,10 +96,11 @@ int main(int argc,char **argv) {
        /* cutoff radius */
        printf("[sic] setting cutoff radius\n");
        set_cutoff(&md,TM_S_SI);
+       //set_cutoff(&md,2*LC_SI);
 
        /* set (initial) dimensions of simulation volume */
        printf("[sic] setting dimensions\n");
-       set_dim(&md,3*LC_SI,3*LC_SI,3*LC_SI,TRUE);
+       set_dim(&md,5*LC_SI,5*LC_SI,5*LC_SI,TRUE);
 
        /* set periodic boundary conditions in all directions */
        printf("[sic] setting periodic boundary conditions\n");
@@ -106,14 +110,24 @@ int main(int argc,char **argv) {
        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,
-                      0,3,3,3);
+                      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);
 
        /* setting a nearest neighbour distance for the moldyn checks */
-       set_nn_dist(&md,sqrt(3.0)*LC_SI/4.0); /* diamond ! */
+       set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */
 
        /* set temperature */
        printf("[sic] setting temperature\n");
+       //set_temperature(&md,273.0+450.0);
        set_temperature(&md,0.0);
 
        /* set p/t scaling */