/* misc parameters */
double tau;
+ /* testing location & velocity vector */
+ t_3dvec r,v;
+
/* values */
tau=1.0e-15; /* delta t = 1 fs */
/* 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,2*LC_SI,2*LC_SI,2*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");
/* 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,
- 0,2,2,2);
+ //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);
+
+ /* 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,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,1000,1.0e-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",10);
+ moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",10);
/*
* let's do the actual md algorithm now