moldyn_bc_check(&md);
/* testing configuration */
- //r.x=2.95/2; v.x=0;
+ //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_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+ // ATOM_ATTR_2BP,
// &r,&v);
- //r.x=-2.95/2; v.x=0;
+ //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_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+ // ATOM_ATTR_2BP,
// &r,&v);
/* setting a nearest neighbour distance for the moldyn checks */
/* initial thermal fluctuations of particles (in equilibrium) */
printf("[sic] thermal init\n");
- thermal_init(&md,TRUE);
+ //thermal_init(&md,TRUE);
/* create the simulation schedule */
printf("[sic] adding schedule\n");
- moldyn_add_schedule(&md,20000,.1);
- moldyn_add_schedule(&md,10000,.2);
- moldyn_add_schedule(&md,6667,.3);
- moldyn_add_schedule(&md,5000,.4);
- moldyn_add_schedule(&md,4001,.5);
+ 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,100);
- moldyn_set_log(&md,VISUAL_STEP,100);
+ moldyn_set_log(&md,LOG_TOTAL_ENERGY,1);
+ moldyn_set_log(&md,VISUAL_STEP,1);
/*
* let's do the actual md algorithm now