/* choose potential */
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_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_potential2b(&md,harmonic_oscillator,&ho);
+
+ /* cutoff radius */
+ printf("[sic] setting cutoff radius\n");
+ //set_cutoff(&md,TM_S_SI);
+ set_cutoff(&md,3*LC_SI);
/*
* potential parameters
lj.sigma6*=lj.sigma6;
lj.sigma12=lj.sigma6*lj.sigma6;
lj.epsilon4=4.0*LJ_EPSILON_SI;
+ lj.uc=lj.epsilon4*(lj.sigma12/pow(md.cutoff,12.0)-lj.sigma6/pow(md.cutoff,6));
/* harmonic oscillator */
ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
- ho.spring_constant=1;
+ ho.spring_constant=.1;
/*
* tersoff mult potential parameters for SiC
tersoff_mult_complete_params(&tp);
- /* cutoff radius */
- printf("[sic] setting cutoff radius\n");
- set_cutoff(&md,TM_S_SI);
- //set_cutoff(&md,2*LC_SI);
-
/* set (initial) dimensions of simulation volume */
printf("[sic] setting dimensions\n");
- set_dim(&md,5*LC_SI,5*LC_SI,5*LC_SI,TRUE);
+ set_dim(&md,10*LC_SI,10*LC_SI,10*LC_SI,TRUE);
/* set periodic boundary conditions in all directions */
printf("[sic] setting periodic boundary conditions\n");
/* 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);
+ // ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+ ATOM_ATTR_2BP|ATOM_ATTR_HB,
+ 0,10,10,10);
moldyn_bc_check(&md);
/* testing configuration */
- //r.x=2.8/2; v.x=0;
+ //r.x=0.28*sqrt(3)*LC_SI/2; v.x=0;
+ //r.x=1.75*LC_SI; v.x=-0.01;
//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,
+ // ATOM_ATTR_2BP|ATOM_ATTR_HB,
// &r,&v);
- //r.x=-2.8/2; v.x=0;
+ //r.x=-r.x; v.x=-v.x;
//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,
+ // ATOM_ATTR_2BP|ATOM_ATTR_HB,
// &r,&v);
/* setting a nearest neighbour distance for the moldyn checks */
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);
+ //set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,0,0);
/* 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,100,1.0);
+ moldyn_add_schedule(&md,10001,1.0);
/* 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,1);
+ moldyn_set_log(&md,LOG_TOTAL_ENERGY,10);
+ moldyn_set_log(&md,VISUAL_STEP,100);
/*
* let's do the actual md algorithm now