set_pbc(&md,TRUE,TRUE,TRUE);
/* create the lattice / place atoms */
- printf("[sic] creating atoms\n");
+ //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);
+ // 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;
+ r.x=2.7/2; 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=+0.55*0.25*sqrt(3.0)*LC_SI; v.x=0;
- r.y=0; v.y=0;
- r.z=0; v.z=0;
+ r.x=-2.7/2; 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);
/* setting a nearest neighbour distance for the moldyn checks */
/* set p/t scaling */
printf("[sic] set p/t scaling\n");
- set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100*tau);
+ set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
/* initial thermal fluctuations of particles (in equilibrium) */
printf("[sic] thermal init\n");
/* create the simulation schedule */
printf("[sic] adding schedule\n");
- moldyn_add_schedule(&md,1000,1.0e-15);
+ moldyn_add_schedule(&md,1000,1.0);
/* 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_dir(&md,"saves/test");
+ moldyn_set_log(&md,LOG_TOTAL_ENERGY,10);
+ moldyn_set_log(&md,VISUAL_STEP,10);
/*
* let's do the actual md algorithm now