X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=f8e6ce1cb367b75535deaf676c1fab10b5c45a6b;hb=e2c5d8b0eb4ce6faeb48830634eef522dbdb52b0;hp=73b2935d1633dd1e2de111cde4f4f4cc91892a35;hpb=a70de3dccbf0a01c39c2643818ec86c0b465caba;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index 73b2935..f8e6ce1 100644
--- a/sic.c
+++ b/sic.c
@@ -35,8 +35,6 @@ int hook(void *moldyn,void *hook_params) {
 
 	md=moldyn;
 
-	printf("\nschedule hook: ");
-
 	if(!(md->schedule.count%2)) {
 		/* add carbon at random place, and enable t scaling */
 		for(j=0;j<NR_ATOMS;j++) {
@@ -82,8 +80,6 @@ int main(int argc,char **argv) {
 	t_moldyn md;
 
 	/* potential parameters */
-	t_lj_params lj;
-	t_ho_params ho;
 	t_tersoff_mult_params tp;
 	t_albe_mult_params ap;
 
@@ -102,56 +98,36 @@ int main(int argc,char **argv) {
 	set_int_alg(&md,MOLDYN_INTEGRATE_VERLET);
 
 	/* choose potential */
-	set_potential1b(&md,tersoff_mult_1bp);
-#ifdef TERSOFF_ORIG
-	set_potential3b_j1(&md,tersoff_mult_2bp);
-	set_potential3b_k1(&md,tersoff_mult_3bp);
-	set_potential3b_j2(&md,tersoff_mult_post_2bp);
-#elif ALBE
-	set_potential1b(&md,albe_mult_1bp);
+#ifdef ALBE
 	set_potential3b_j1(&md,albe_mult_3bp_j1);
 	set_potential3b_k1(&md,albe_mult_3bp_k1);
 	set_potential3b_j2(&md,albe_mult_3bp_j2);
 	set_potential3b_k2(&md,albe_mult_3bp_k2);
 #else
+	set_potential1b(&md,tersoff_mult_1bp);
 	set_potential3b_j1(&md,tersoff_mult_3bp_j1);
 	set_potential3b_k1(&md,tersoff_mult_3bp_k1);
 	set_potential3b_j2(&md,tersoff_mult_3bp_j2);
 	set_potential3b_k2(&md,tersoff_mult_3bp_k2);
 #endif
-	//set_potential2b(&md,lennard_jones);
-	//set_potential2b(&md,harmonic_oscillator);
 
 #ifdef ALBE
 	set_potential_params(&md,&ap);
 #else
 	set_potential_params(&md,&tp);
 #endif
-	//set_potential_params(&md,&lj);
-	//set_potential_params(&md,&ho);
 
 	/* cutoff radius */
+#ifdef ALBE
 	set_cutoff(&md,ALBE_S_SI);
-	//set_cutoff(&md,TM_S_SI);
-	//set_cutoff(&md,LC_SI*sqrt(3.0));
-	//set_cutoff(&md,2.0*LC_SI);
+#else
+	set_cutoff(&md,TM_S_SI);
+#endif
 
 	/*
 	 * potential parameters
 	 */
 
-	/* lennard jones */
-	lj.sigma6=LJ_SIGMA_SI*LJ_SIGMA_SI*LJ_SIGMA_SI;
-	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.equilibrium_distance=LC_SI;
-	ho.spring_constant=LJ_EPSILON_SI;
-
 	/*
          * tersoff mult potential parameters for SiC
 	 */
@@ -217,37 +193,63 @@ int main(int argc,char **argv) {
 	ap.r0_mixed=ALBE_R0_SIC;
 	ap.lambda_m=ALBE_LAMBDA_SIC;
 	ap.mu_m=ALBE_MU_SIC;
+	ap.gamma_m=ALBE_GAMMA_SIC;
+	ap.c_mixed=ALBE_C_SIC;
+	ap.d_mixed=ALBE_D_SIC;
+	ap.h_mixed=ALBE_H_SIC;
 
 	albe_mult_complete_params(&ap);
 
 	/* set (initial) dimensions of simulation volume */
-	set_dim(&md,6*LC_SI,6*LC_SI,6*LC_SI,TRUE);
-	//set_dim(&md,6*LC_C,6*LC_C,6*LC_C,TRUE);
-	//set_dim(&md,6*TM_LC_3C_SIC,6*TM_LC_3C_SIC,6*TM_LC_3C_SIC,TRUE);
+#ifdef ALBE
+	//set_dim(&md,8*ALBE_LC_SI,8*ALBE_LC_SI,8*ALBE_LC_SI,TRUE);
+	//set_dim(&md,8*ALBE_LC_C,8*ALBE_LC_C,8*ALBE_LC_C,TRUE);
+	set_dim(&md,8*ALBE_LC_SIC,8*ALBE_LC_SIC,8*ALBE_LC_SIC,TRUE);
+#else
+	//set_dim(&md,8*LC_SI,8*LC_SI,8*LC_SI,TRUE);
+	//set_dim(&md,8*LC_C,8*LC_C,8*LC_C,TRUE);
+	set_dim(&md,8*TM_LC_SIC,8*TM_LC_SIC,8*TM_LC_SIC,TRUE);
+#endif
 
 	/* set periodic boundary conditions in all directions */
 	set_pbc(&md,TRUE,TRUE,TRUE);
 
 	/* create the lattice / place atoms */
-	//create_lattice(&md,CUBIC,LC_SI,SI,M_SI,
-	//create_lattice(&md,FCC,LC_SI,SI,M_SI,
-	create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
-	//create_lattice(&md,DIAMOND,LC_C,C,M_C,
-	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+#ifdef ALBE
+	//create_lattice(&md,DIAMOND,ALBE_LC_SI,SI,M_SI,
+	//create_lattice(&md,DIAMOND,ALBE_LC_C,C,M_C,
+#else
+	//create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
+#endif
+	//               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
 	//               ATOM_ATTR_2BP|ATOM_ATTR_HB,
-	               0,6,6,6,NULL);
-	//               1,6,6,6,NULL);
+	//               0,8,8,8,NULL);
+	//               1,8,8,8,NULL);
 
-	/* create centered zinc blende lattice */
-	//r.x=0.5*0.25*TM_LC_3C_SIC; r.y=r.x; r.z=r.x;
-	//create_lattice(&md,FCC,TM_LC_3C_SIC,SI,M_SI,
-	//               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-	//               0,6,6,6,&r);
-	//r.x+=0.25*TM_LC_3C_SIC; r.y=r.x; r.z=r.x;
-	//create_lattice(&md,FCC,TM_LC_3C_SIC,C,M_C,
-	//               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-	//               1,6,6,6,&r);
+	/* create zinkblende structure */
+	/**/
+#ifdef ALBE
+	r.x=0.5*0.25*ALBE_LC_SIC; r.y=r.x; r.z=r.x;
+	create_lattice(&md,FCC,ALBE_LC_SIC,SI,M_SI,
+	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+	               0,8,8,8,&r);
+	r.x+=0.25*ALBE_LC_SIC; r.y=r.x; r.z=r.x;
+	create_lattice(&md,FCC,ALBE_LC_SIC,C,M_C,
+	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+	               1,8,8,8,&r);
+#else
+	r.x=0.5*0.25*TM_LC_SIC; r.y=r.x; r.z=r.x;
+	create_lattice(&md,FCC,TM_LC_SIC,SI,M_SI,
+	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+	               0,8,8,8,&r);
+	r.x+=0.25*TM_LC_SIC; r.y=r.x; r.z=r.x;
+	create_lattice(&md,FCC,TM_LC_SIC,C,M_C,
+	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+	               1,8,8,8,&r);
+#endif
+	/**/
 
+	/* check for right atom placing */
 	moldyn_bc_check(&md);
 
 	/* testing configuration */
@@ -286,10 +288,14 @@ int main(int argc,char **argv) {
 	set_temperature(&md,atof(argv[2])+273.0);
 	set_pressure(&md,BAR);
 
+	/* set amount of steps to skip before average calc */
+	set_mean_skip(&md,1000);
+
 	/* set p/t scaling */
+	//set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
 	//set_pt_scale(&md,P_SCALE_BERENDSEN,0.001,
 	//                 T_SCALE_BERENDSEN,100.0);
-	//set_pt_scale(&md,0,0,T_SCALE_DIRECT,1.0);
+	//set_pt_scale(&md,0,0,T_SCALE_dIRECT,1.0);
 	//set_pt_scale(&md,P_SCALE_BERENDSEN,0.001,0,0);
 	
 	/* initial thermal fluctuations of particles (in equilibrium) */
@@ -297,7 +303,12 @@ int main(int argc,char **argv) {
 
 	/* create the simulation schedule */
 	/* initial configuration */
-	moldyn_add_schedule(&md,100,1.0);
+	moldyn_add_schedule(&md,10000,1.0);
+	//moldyn_add_schedule(&md,1000,1.0);
+	//moldyn_add_schedule(&md,1000,1.0);
+	//moldyn_add_schedule(&md,1000,1.0);
+	//moldyn_add_schedule(&md,1000,1.0);
+	//moldyn_add_schedule(&md,1000,1.0);
 	/* adding atoms */
 	//for(inject=0;inject<INJECT;inject++) {
 	//	/* injecting atom and run with enabled t scaling */
@@ -306,6 +317,7 @@ int main(int argc,char **argv) {
 	//	moldyn_add_schedule(&md,1100,1.0);
 	//}
 
+
 	/* schedule hook function */
 	moldyn_set_schedule_hook(&md,&hook,NULL);
 
@@ -315,8 +327,8 @@ int main(int argc,char **argv) {
 	moldyn_set_log(&md,LOG_TOTAL_ENERGY,1);
 	moldyn_set_log(&md,LOG_TEMPERATURE,1);
 	moldyn_set_log(&md,LOG_PRESSURE,1);
-	moldyn_set_log(&md,VISUAL_STEP,1);
-	moldyn_set_log(&md,SAVE_STEP,1);
+	moldyn_set_log(&md,VISUAL_STEP,100);
+	moldyn_set_log(&md,SAVE_STEP,100);
 	moldyn_set_log(&md,CREATE_REPORT,0);
 
 	/*
@@ -325,10 +337,14 @@ int main(int argc,char **argv) {
 	 * integration of newtons equations
 	 */
 	moldyn_integrate(&md);
-#ifdef DEBUG
+#ifdef dEBUG
 return 0;
 #endif
 
+	/*
+	 * post processing the data
+	 */
+
 	/* close */
 	moldyn_shutdown(&md);