printf("[sic] selecting potential\n");
set_potential1b(&md,tersoff_mult_1bp,&tp);
set_potential2b(&md,tersoff_mult_2bp,&tp);
+ set_potential2b_post(&md,tersoff_mult_post_2bp,&tp);
set_potential3b(&md,tersoff_mult_3bp,&tp);
//set_potential2b(&md,lennard_jones,&lj);
/* set (initial) dimensions of simulation volume */
printf("[sic] setting dimensions\n");
- set_dim(&md,3*LC_SI,3*LC_SI,3*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_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,
- 0,3,3,3);
+ 0,5,5,5);
/* setting a nearest neighbour distance for the moldyn checks */
set_nn_dist(&md,sqrt(3.0)*LC_SI/4.0); /* diamond ! */
/* set temperature */
printf("[sic] setting temperature\n");
- set_temperature(&md,0.0);
+ set_temperature(&md,273.0+450.0);
+ //set_temperature(&md,0.0);
/* set p/t scaling */
printf("[sic] set p/t scaling\n");
/* create the simulation schedule */
printf("[sic] adding schedule\n");
- moldyn_add_schedule(&md,10,1.0e-15);
+ moldyn_add_schedule(&md,10000,1.0e-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",100);
+ moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",100);
/*
* let's do the actual md algorithm now