//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.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.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.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 ! */
/* set temperature */
// &r,&v);
/* setting a nearest neighbour distance for the moldyn checks */
set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */
/* set temperature */
- printf("[sic] setting temperature\n");
- set_temperature(&md,273.0+1410.0);
+ printf("[sic] setting temperature -> %f\n",273+atof(argv[2]));
+ //set_temperature(&md,273.0+1410.0);
//set_temperature(&md,273.0+450.0);
//set_temperature(&md,273.0);
//set_temperature(&md,1.0);
//set_temperature(&md,0.0);
//set_temperature(&md,273.0+450.0);
//set_temperature(&md,273.0);
//set_temperature(&md,1.0);
//set_temperature(&md,0.0);
printf("[sic] set p/t scaling\n");
//set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,
// T_SCALE_BERENDSEN,100.0);
printf("[sic] set p/t scaling\n");
//set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,
// T_SCALE_BERENDSEN,100.0);
- moldyn_set_log_dir(&md,"saves/test");
- moldyn_set_log(&md,LOG_TOTAL_ENERGY,200);
- moldyn_set_log(&md,VISUAL_STEP,200);
+ moldyn_set_log_dir(&md,argv[1]);
+ moldyn_set_log(&md,LOG_TOTAL_ENERGY,1);
+ moldyn_set_log(&md,VISUAL_STEP,1);