X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=e2e86262627b76a91ee3d243e01435e5f0ca6824;hb=15b4727e1137600f8f46af027aefd2b5c7a56420;hp=b10c6816a33a7ac60c085970f9b76cb02450e8c4;hpb=a9fbc66448c52bc4138176739b33d17ba86b7eae;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index b10c681..e2e8626 100644
--- a/sic.c
+++ b/sic.c
@@ -8,13 +8,17 @@
 #include <math.h>
  
 #include "moldyn.h"
-#include "math/math.h"
-#include "init/init.h"
-#include "visual/visual.h"
 
 #include "posic.h"
 
 int main(int argc,char **argv) {
+
+	/* check argv */
+	if(argc!=3) {
+		printf("[sic] usage: %s <logdir> <temperatur>\n",argv[0]);
+		return -1;
+	}
+
 	/* main moldyn structure */
 	t_moldyn md;
 
@@ -26,6 +30,9 @@ int main(int argc,char **argv) {
 	/* misc parameters */
 	double tau;
 
+	/* testing location & velocity vector */
+	t_3dvec r,v;
+
 	/* values */
 	tau=1.0e-15;	/* delta t = 1 fs */
 
@@ -39,10 +46,17 @@ int main(int argc,char **argv) {
 
 	/* choose potential */
 	printf("[sic] selecting potential\n");
-	set_potential1b(&md,tersoff_mult_1bp,&tp);
-	set_potential2b(&md,tersoff_mult_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
@@ -53,10 +67,11 @@ int main(int argc,char **argv) {
 	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
@@ -83,18 +98,15 @@ int main(int argc,char **argv) {
 	tp.n[1]=TM_N_C;
 	tp.c[1]=TM_C_C;
 	tp.d[1]=TM_D_C;
+	tp.h[1]=TM_H_C;
 
 	tp.chi=TM_CHI_SIC;
 
 	tersoff_mult_complete_params(&tp);
 
-	/* cutoff radius */
-	printf("[sic] setting cutoff radius\n");
-	set_cutoff(&md,TM_S_SI);
-
 	/* set (initial) dimensions of simulation volume */
 	printf("[sic] setting dimensions\n");
-	set_dim(&md,4*LC_SI,4*LC_SI,4*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");
@@ -103,20 +115,50 @@ int main(int argc,char **argv) {
 	/* 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,
-	               //ATOM_ATTR_2BP|ATOM_ATTR_HB,
-	               0,4,4,4);
+	//               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=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_HB,
+	//           &r,&v);
+	//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_HB,
+	//           &r,&v);
 
 	/* setting a nearest neighbour distance for the moldyn checks */
-	set_nn_dist(&md,sqrt(3.0)*LC_SI/4.0); /* diamond ! */
+	set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */
 
 	/* set temperature */
-	printf("[sic] setting temperature\n");
-	set_temperature(&md,0.0);
+	printf("[sic] setting temperature -> %f\n",273+atof(argv[2]));
+	//set_temperature(&md,273.0+1410.0);
+	//set_temperature(&md,273.0+450.0);
+	//set_temperature(&md,273.0);
+	//set_temperature(&md,1.0);
+	//set_temperature(&md,0.0);
+	set_temperature(&md,atof(argv[2])+273.0);
+
+	/* set pressure */
+	printf("[sic] setting pressure\n");
+	set_pressure(&md,ATM);
 
 	/* set p/t scaling */
 	printf("[sic] set p/t scaling\n");
-	set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100*tau);
+	//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,P_SCALE_BERENDSEN,100.0,0,0);
 	
 	/* initial thermal fluctuations of particles (in equilibrium) */
 	printf("[sic] thermal init\n");
@@ -124,12 +166,13 @@ int main(int argc,char **argv) {
 
 	/* create the simulation schedule */
 	printf("[sic] adding schedule\n");
-	moldyn_add_schedule(&md,100,1.0e-15);
+	moldyn_add_schedule(&md,10001,1.0);
 
 	/* activate logging */
 	printf("[sic] activate logging\n");
-	moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",1);
-	moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",1);
+	moldyn_set_log_dir(&md,argv[1]);
+	moldyn_set_log(&md,LOG_TOTAL_ENERGY,10);
+	moldyn_set_log(&md,VISUAL_STEP,100);
 
 	/*
 	 * let's do the actual md algorithm now