/* 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 ! */
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");
/* 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