X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=posic.c;h=5ff3bc1b7f03a6378bb549009e7c8db9e9806256;hb=45b27e01673a6cc5bebecb49c51d7f587917483e;hp=926e20c4e43ee38965e0bb62e01b87b09f7b858d;hpb=83775c491117faa149281d0302fc8b8064d6b080;p=physik%2Fposic.git

diff --git a/posic.c b/posic.c
index 926e20c..5ff3bc1 100644
--- a/posic.c
+++ b/posic.c
@@ -1,9 +1,11 @@
 /*
  * posic.c - precipitation process of silicon carbide in silicon
  *
- * author: Frank Zirkelbach <hackbard@hackdaworld.org>
+ * author: Frank Zirkelbach <frank.zirkelbach@physik.uni-augsburg.de>
  *
  */
+
+#include <math.h>
  
 #include "moldyn.h"
 #include "math/math.h"
@@ -29,8 +31,9 @@ int main(int argc,char **argv) {
 	int count;
 
 	t_lj_params lj;
+	t_ho_params ho;
 
-	char fb[32]="saves/fcc_test";
+	char fb[32]="saves/lj_test";
 
 	/* init */
 
@@ -48,6 +51,10 @@ int main(int argc,char **argv) {
 	b=LEN_Y;
 	c=LEN_Z;
 
+	vis.dim.x=a*LC_SI;
+	vis.dim.y=b*LC_SI;
+	vis.dim.z=c*LC_SI;
+
 	t=TEMPERATURE;
 
 	printf("placing silicon atoms ... ");
@@ -55,16 +62,16 @@ int main(int argc,char **argv) {
 	//printf("(%d) ok!\n",count);
 	count=2;
 	si=malloc(2*sizeof(t_atom));
-	si[0].r.x=2.0;
+	si[0].r.x=0.16e-9;
 	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[0].element=SI;
+	si[0].mass=M_SI;
+	si[1].r.x=-0.16e-9;
 	si[1].r.y=0;
 	si[1].r.z=0;
-	si[1].element=Si;
-	si[1].mass=14.0;
+	si[1].element=SI;
+	si[1].mass=M_SI;
 
 	printf("setting thermal fluctuations\n");
 	//thermal_init(si,&random,count,t);
@@ -74,56 +81,65 @@ int main(int argc,char **argv) {
 	/* check kinetic energy */
 
 	e=get_e_kin(si,count);
-	printf("kinetic energy: %f\n",e);
-	printf("3/2 N k T = %f\n",1.5*count*K_BOLTZMANN*t);
+	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: %f\n",v3_norm(&p));
+	printf("total momentum: %.30f [Ns]\n",v3_norm(&p));
 
 	/* check potential energy */
 	md.count=count;
 	md.atom=si;
 	md.potential=potential_lennard_jones;
+	//md.potential=potential_harmonic_oscillator;
 	md.force=force_lennard_jones;
+	//md.force=force_harmonic_oscillator;
 	//md.cutoff_square=((LC_SI/4.0)*(LC_SI/4.0));
-	md.cutoff_square=36.0;
+	md.cutoff=(0.4e-9);
+	md.cutoff_square=(0.6e-9*0.6e-9);
 	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.write=WRITE_FILE;
 
-	lj.sigma6=3.0/16.0*LC_SI*LC_SI;
+	lj.sigma6=LJ_SIGMA_SI*LJ_SIGMA_SI;
 	help=lj.sigma6*lj.sigma6;
 	lj.sigma6*=help;
 	lj.sigma12=lj.sigma6*lj.sigma6;
-	lj.epsilon=10000;
+	lj.epsilon=LJ_EPSILON_SI;
+
+	ho.equilibrium_distance=0.3e-9;
+	ho.spring_constant=1.0e-9;
 
 	u=get_e_pot(&md);
 
-	printf("potential energy: %f\n",u);
-	printf("total energy (1): %f\n",e+u);
-	printf("total energy (2): %f\n",get_total_energy(&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,t));
+
+
 	/*
 	 * let's do the actual md algorithm now
 	 *
 	 * integration of newtons equations
 	 */
 
-	/* visualize */
-	//visual_atoms(&vis,0.0,si,count);
-	
-
 	moldyn_integrate(&md);
 
-	printf("total energy (after integration): %f\n",get_total_energy(&md));
+	printf("total energy (after integration): %.40f [J]\n",
+	       get_total_energy(&md));
 
 	/* close */