set_pbc(&md,TRUE,TRUE,TRUE);
/* 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);
+ //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);
/* 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 ! */
/* create the simulation schedule */
printf("[sic] adding schedule\n");
- moldyn_add_schedule(&md,100,1.0e-15);
+ moldyn_add_schedule(&md,100,1.0);
/* activate logging */
printf("[sic] activate logging\n");