X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=e2e86262627b76a91ee3d243e01435e5f0ca6824;hb=15b4727e1137600f8f46af027aefd2b5c7a56420;hp=aabb79c7a7c0702e2ae082031cf9dbd21037122a;hpb=115ab83cedba54af2d165b8900781b98c5326b55;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index aabb79c..e2e8626 100644
--- a/sic.c
+++ b/sic.c
@@ -46,11 +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_potential2b_post(&md,tersoff_mult_post_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
@@ -61,10 +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
@@ -97,14 +104,9 @@ int main(int argc,char **argv) {
 
 	tersoff_mult_complete_params(&tp);
 
-	/* cutoff radius */
-	printf("[sic] setting cutoff radius\n");
-	set_cutoff(&md,TM_S_SI);
-	//set_cutoff(&md,2*LC_SI);
-
 	/* set (initial) dimensions of simulation volume */
 	printf("[sic] setting dimensions\n");
-	set_dim(&md,5*LC_SI,5*LC_SI,5*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");
@@ -113,24 +115,26 @@ 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,
-	               0,5,5,5);
+	//               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=2.8/2;	v.x=0;
+	//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_2BP|ATOM_ATTR_HB,
 	//           &r,&v);
-	//r.x=-2.8/2;	v.x=0;
+	//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_2BP|ATOM_ATTR_HB,
 	//           &r,&v);
 
 	/* setting a nearest neighbour distance for the moldyn checks */
@@ -153,21 +157,22 @@ int main(int argc,char **argv) {
 	printf("[sic] set p/t scaling\n");
 	//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,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");
-	//thermal_init(&md,TRUE);
+	thermal_init(&md,TRUE);
 
 	/* create the simulation schedule */
 	printf("[sic] adding schedule\n");
-	moldyn_add_schedule(&md,100,1.0);
+	moldyn_add_schedule(&md,10001,1.0);
 
 	/* activate logging */
 	printf("[sic] activate logging\n");
 	moldyn_set_log_dir(&md,argv[1]);
-	moldyn_set_log(&md,LOG_TOTAL_ENERGY,1);
-	moldyn_set_log(&md,VISUAL_STEP,1);
+	moldyn_set_log(&md,LOG_TOTAL_ENERGY,10);
+	moldyn_set_log(&md,VISUAL_STEP,100);
 
 	/*
 	 * let's do the actual md algorithm now