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added Makefile ...
[physik/posic.git]
/
posic.c
diff --git
a/posic.c
b/posic.c
index
8bbfe0e
..
236e208
100644
(file)
--- a/
posic.c
+++ b/
posic.c
@@
-22,10
+22,9
@@
int main(int argc,char **argv) {
t_random random;
int a,b,c;
t_random random;
int a,b,c;
- double e
,u
;
+ double e;
double help;
t_3dvec p;
double help;
t_3dvec p;
- int count;
t_lj_params lj;
t_ho_params ho;
t_lj_params lj;
t_ho_params ho;
@@
-53,12
+52,12
@@
int main(int argc,char **argv) {
vis.dim.y=b*LC_SI;
vis.dim.z=c*LC_SI;
vis.dim.y=b*LC_SI;
vis.dim.z=c*LC_SI;
- /* init lattice
*/
+ /* init lattice
printf("placing silicon atoms ... ");
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;
+
md.
count=create_lattice(DIAMOND,SI,M_SI,LC_SI,a,b,c,&si);
+ printf("(%d) ok!\n",
md.
count);
+ testing purpose */
+
md.
count=2;
si=malloc(2*sizeof(t_atom));
si[0].r.x=0.13*sqrt(3.0)*LC_SI/2.0;
si[0].r.y=0;
si=malloc(2*sizeof(t_atom));
si[0].r.x=0.13*sqrt(3.0)*LC_SI/2.0;
si[0].r.y=0;
@@
-70,40
+69,38
@@
int main(int argc,char **argv) {
si[1].r.z=0;
si[1].element=SI;
si[1].mass=M_SI;
si[1].r.z=0;
si[1].element=SI;
si[1].mass=M_SI;
- */
+
/*
*/
/* moldyn init (now si is a valid address) */
/* moldyn init (now si is a valid address) */
- md.count=count;
md.atom=si;
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.potential_force_function=lennard_jones;
+ //md.potential_force_function=harmonic_oscillator;
+ md.cutoff=R_CUTOFF*LC_SI;
md.pot_params=&lj;
//md.pot_params=&ho;
md.pot_params=&lj;
//md.pot_params=&ho;
- md.integrate=velocity_verlet;
- //md.time_steps=RUNS;
- //md.tau=TAU;
md.status=0;
md.visual=&vis;
md.status=0;
md.visual=&vis;
+ /* dimensions of the simulation cell */
+ md.dim.x=a*LC_SI;
+ md.dim.y=b*LC_SI;
+ md.dim.z=c*LC_SI;
printf("setting thermal fluctuations (T=%f K)\n",md.t);
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));
+
// thermal_init(&md,&random
);
+
for(a=0;a<md.
count;a++) v3_zero(&(si[0].v));
/* check kinetic energy */
/* check kinetic energy */
- e=get_e_kin(si,count);
+ e=get_e_kin(si,
md.
count);
printf("kinetic energy: %.40f [J]\n",e);
printf("kinetic energy: %.40f [J]\n",e);
- printf("3/2 N k T = %.40f [J]\n",1.5*count*K_BOLTZMANN*md.t);
+ printf("3/2 N k T = %.40f [J] (T=%f [K])\n",
+ 1.5*md.count*K_BOLTZMANN*md.t,md.t);
/* check total momentum */
/* check total momentum */
- p=get_total_p(si,count);
+ p=get_total_p(si,
md.
count);
printf("total momentum: %.30f [Ns]\n",v3_norm(&p));
printf("total momentum: %.30f [Ns]\n",v3_norm(&p));
- /*
check potential energy
*/
+ /*
potential paramters
*/
lj.sigma6=LJ_SIGMA_SI*LJ_SIGMA_SI;
help=lj.sigma6*lj.sigma6;
lj.sigma6*=help;
lj.sigma6=LJ_SIGMA_SI*LJ_SIGMA_SI;
help=lj.sigma6*lj.sigma6;
lj.sigma6*=help;
@@
-113,20
+110,9
@@
int main(int argc,char **argv) {
ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
ho.spring_constant=1.0;
ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
ho.spring_constant=1.0;
- u=get_e_pot(&md);
-
- printf("potential energy: %.40f [J]\n",u);
- printf("total energy (1): %.40f [J]\n",e+u);
- printf("total energy (2): %.40f [J]\n",get_total_energy(&md));
-
- md.dim.x=a*LC_SI;
- md.dim.y=b*LC_SI;
- md.dim.z=c*LC_SI;
-
printf("estimated accurate time step: %.30f [s]\n",
estimate_time_step(&md,3.0,md.t));
printf("estimated accurate time step: %.30f [s]\n",
estimate_time_step(&md,3.0,md.t));
-
/*
* let's do the actual md algorithm now
*
/*
* let's do the actual md algorithm now
*
@@
-140,6
+126,8
@@
int main(int argc,char **argv) {
/* close */
/* close */
+ link_cell_shutdown(&md);
+
rand_close(&random);
moldyn_shutdown(&md);
rand_close(&random);
moldyn_shutdown(&md);