int main(int argc,char **argv) {
t_moldyn md;
-
t_atom *si;
-
t_visual vis;
-
t_random random;
int a,b,c;
- double t,e,u;
+ double e,u;
double help;
t_3dvec p;
int count;
t_lj_params lj;
+ t_ho_params ho;
- char fb[32]="saves/lj_test";
+ /* parse arguments */
+ a=moldyn_parse_argv(&md,argc,argv);
+ if(a<0) return -1;
/* init */
-
+ moldyn_log_init(&md,&vis);
rand_init(&random,NULL,1);
random.status|=RAND_STAT_VERBOSE;
// printf("%f %f\n",rand_get_gauss(&random),
// rand_get_gauss(&random));
- visual_init(&vis,fb);
-
a=LEN_X;
b=LEN_Y;
c=LEN_Z;
/* set for 'bounding atoms' */
- //vis.dim.x=a*LC_SI;
- //vis.dim.y=b*LC_SI;
- //vis.dim.z=c*LC_SI;
-
- t=TEMPERATURE;
+ vis.dim.x=a*LC_SI;
+ vis.dim.y=b*LC_SI;
+ vis.dim.z=c*LC_SI;
+ /* init lattice */
printf("placing silicon atoms ... ");
count=create_lattice(DIAMOND,SI,M_SI,LC_SI,a,b,c,&si);
printf("(%d) ok!\n",count);
-
/* testing purpose
count=2;
si=malloc(2*sizeof(t_atom));
- si[0].r.x=0.16e-9;
+ si[0].r.x=0.13*sqrt(3.0)*LC_SI/2.0;
si[0].r.y=0;
si[0].r.z=0;
si[0].element=SI;
si[0].mass=M_SI;
- si[1].r.x=-0.16e-9;
+ si[1].r.x=-si[0].r.x;
si[1].r.y=0;
si[1].r.z=0;
si[1].element=SI;
si[1].mass=M_SI;
*/
- printf("setting thermal fluctuations\n");
- thermal_init(si,&random,count,t);
- //v3_zero(&(si[0].v));
- //v3_zero(&(si[1].v));
-
- /* check kinetic energy */
-
- e=get_e_kin(si,count);
- printf("kinetic energy: %.40f [J]\n",e);
- printf("3/2 N k T = %.40f [J]\n",1.5*count*K_BOLTZMANN*t);
-
- /* check total momentum */
- p=get_total_p(si,count);
- printf("total momentum: %.30f [Ns]\n",v3_norm(&p));
-
- /* check potential energy */
+ /* moldyn init (now si is a valid address) */
md.count=count;
md.atom=si;
md.potential=potential_lennard_jones;
md.force=force_lennard_jones;
+ //md.potential=potential_harmonic_oscillator;
+ //md.force=force_harmonic_oscillator;
md.cutoff=R_CUTOFF;
md.cutoff_square=(R_CUTOFF*R_CUTOFF);
md.pot_params=&lj;
+ //md.pot_params=&ho;
md.integrate=velocity_verlet;
- md.time_steps=RUNS;
- md.tau=TAU;
+ //md.time_steps=RUNS;
+ //md.tau=TAU;
md.status=0;
md.visual=&vis;
- md.write=WRITE_FILE;
+ printf("setting thermal fluctuations (T=%f K)\n",md.t);
+ thermal_init(&md,&random,count);
+ //for(a=0;a<count;a++) v3_zero(&(si[0].v));
+
+ /* check kinetic energy */
+
+ e=get_e_kin(si,count);
+ printf("kinetic energy: %.40f [J]\n",e);
+ printf("3/2 N k T = %.40f [J]\n",1.5*count*K_BOLTZMANN*md.t);
+
+ /* check total momentum */
+ p=get_total_p(si,count);
+ printf("total momentum: %.30f [Ns]\n",v3_norm(&p));
+
+ /* check potential energy */
lj.sigma6=LJ_SIGMA_SI*LJ_SIGMA_SI;
help=lj.sigma6*lj.sigma6;
lj.sigma6*=help;
lj.sigma12=lj.sigma6*lj.sigma6;
- lj.epsilon=LJ_EPSILON_SI;
+ lj.epsilon4=4.0*LJ_EPSILON_SI;
+
+ ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
+ ho.spring_constant=1.0;
u=get_e_pot(&md);
md.dim.z=c*LC_SI;
printf("estimated accurate time step: %.30f [s]\n",
- estimate_time_step(&md,3.0,t));
+ estimate_time_step(&md,3.0,md.t));
/*
/* close */
- visual_tini(&vis);
-
rand_close(&random);
+
+ moldyn_shutdown(&md);
return 0;
}