t=TEMPERATURE;
printf("placing silicon atoms ... ");
- count=create_lattice(DIAMOND,Si,M_SI,LC_SI,a,b,c,&si);
- printf("(%d) ok!\n",count);
+ //count=create_lattice(DIAMOND,Si,M_SI,LC_SI,a,b,c,&si);
+ //printf("(%d) ok!\n",count);
+ count=2;
+ si=malloc(2*sizeof(t_atom));
+ si[0].r.x=2.0;
+ si[0].r.y=0;
+ si[0].r.z=0;
+ si[0].element=Si;
+ si[0].mass=14.0;
+ si[1].r.x=-2.0;
+ si[1].r.y=0;
+ si[1].r.z=0;
+ si[1].element=Si;
+ si[1].mass=14.0;
printf("setting thermal fluctuations\n");
- thermal_init(si,&random,count,t);
-
+ //thermal_init(si,&random,count,t);
+ v3_zero(&(si[0].v));
+ v3_zero(&(si[1].v));
/* check kinetic energy */
md.atom=si;
md.potential=potential_lennard_jones;
md.force=force_lennard_jones;
- md.cutoff_square=((LC_SI/4.0)*(LC_SI/4.0));
+ //md.cutoff_square=((LC_SI/4.0)*(LC_SI/4.0));
+ md.cutoff_square=36.0;
md.pot_params=&lj;
md.integrate=velocity_verlet;
md.time_steps=RUNS;
help=lj.sigma6*lj.sigma6;
lj.sigma6*=help;
lj.sigma12=lj.sigma6*lj.sigma6;
- lj.epsilon=1;
+ lj.epsilon=10000;
u=get_e_pot(&md);