X-Git-Url: https://www.hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=sic.c;h=375c6d54b38756aef74f12431075dd8fd6b446fc;hp=fa2a396acd7fd1437a26c6c19b97ce30bf484235;hb=HEAD;hpb=e1348f10aff2c0bb1040108181d13fcb48db5af2

diff --git a/sic.c b/sic.c
index fa2a396..375c6d5 100644
--- a/sic.c
+++ b/sic.c
@@ -8,125 +8,247 @@
 #include <math.h>
  
 #include "moldyn.h"
-#include "posic.h"
 
 /* potential */
 #include "potentials/harmonic_oscillator.h"
 #include "potentials/lennard_jones.h"
 #include "potentials/albe.h"
-
 #ifdef TERSOFF_ORIG
 #include "potentials/tersoff_orig.h"
 #else
 #include "potentials/tersoff.h"
 #endif
 
-#define INJECT		1
-#define NR_ATOMS	1
-#define R_C		1.0
-#define T_C		10.0
-#define LCNT		5
-
 typedef struct s_hp {
-	int a_count;	/* atom count */
-	u8 quit;	/* quit mark */
-	int argc;	/* arg count */
-	char **argv;	/* args */
+	int prerun_count;	/* prerun count */
+	int insert_count;	/* insert count */
+	int postrun_count;	/* post run count */
+	unsigned char state;	/* current state */
+	int argc;		/* arg count */
+	char **argv;		/* args */
 } t_hp;
 
-int hook(void *moldyn,void *hook_params) {
+#define STATE_PRERUN	0x00
+#define STATE_INSERT	0x01
+#define STATE_POSTRUN	0x02
 
-	t_moldyn *md;
-	t_3dvec r,v,dist;
-	double d;
-	unsigned char run;
-	int i,j;
-	t_atom *atom;
-	t_hp *hp;
+/* include the config file */
+#include "config.h"
 
-	md=moldyn;
-	hp=hook_params;
+int insert_atoms(t_moldyn *moldyn) {
 
-	/* quit */
-	if(hp->quit)
-		return 0;
+	int i,j;
+	u8 run;
+	t_3dvec r,v,dist;
+	double d,dmin;
 
-	/* switch on t scaling */
-	if(md->schedule.count==0)
-		set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0);
+	t_atom *atom;
 
-	/* last schedule add if there is enough carbon inside */
-	if(hp->a_count==(INJECT*NR_ATOMS)) {
-		hp->quit=1;
-		moldyn_add_schedule(md,5000,1.0);
-		return 0;
-	}
+	atom=moldyn->atom;
 
-	/* more relaxing time for too high temperatures */
-	if(md->t-md->t_ref>T_C) {
-		moldyn_add_schedule(md,10,1.0);
-		return 0;
-	}
+	v.x=0; v.y=0; v.z=0;
 
-	/* inject carbon atoms */
-	printf("injecting another %d carbon atoms ...(-> %d / %d)\n",
-	       NR_ATOMS,hp->a_count+NR_ATOMS,INJECT*NR_ATOMS);
-	for(j=0;j<NR_ATOMS;j++) {
+	for(j=0;j<INS_ATOMS;j++) {
 		run=1;
 		while(run) {
-			r.x=(rand_get_double(&(md->random))-0.5)*md->dim.x*0.37;
-			r.y=(rand_get_double(&(md->random))-0.5)*md->dim.y*0.37;
-			r.z=(rand_get_double(&(md->random))-0.5)*md->dim.z*0.37;
-			//r.x=(1.0*atoi(hp->argv[3])-4.5)/9.0*ALBE_LC_SI;
-			//r.y=(1.0*atoi(hp->argv[4])-4.5)/9.0*ALBE_LC_SI;
-			//r.z=(1.0*atoi(hp->argv[5])-4.5)/9.0*ALBE_LC_SI;
+#ifdef INS_TETRA
+			// tetrahedral
+			r.x=0.0;
+			r.y=0.0;
+			r.z=0.0;
+#endif
+#ifdef INS_HEXA
+			// hexagonal
+			r.x=-1.0/8.0*ALBE_LC_SI;
+			r.y=-1.0/8.0*ALBE_LC_SI;
+			r.z=1.0/8.0*ALBE_LC_SI;
+#endif
+#ifdef INS_110DB
+			// 110 dumbbell
+			r.x=(-0.5+0.25+0.125)*ALBE_LC_SI;
+			r.y=(-0.5+0.25+0.125)*ALBE_LC_SI;
+			r.z=(-0.5+0.25)*ALBE_LC_SI;
+			moldyn->atom[4372].r.x=(-0.5+0.125+0.125)*ALBE_LC_SI;
+			moldyn->atom[4372].r.y=(-0.5+0.125+0.125)*ALBE_LC_SI;
+#endif
+#ifdef INS_001DB
+			// 001 dumbbell
+			r.x=(-0.5+0.25)*ALBE_LC_SI;
+			r.y=(-0.5+0.25)*ALBE_LC_SI;
+			r.z=(-0.1)*ALBE_LC_SI;
+			moldyn->atom[4372].r.z=(-0.4)*ALBE_LC_SI;
+#endif
+#ifdef INS_USER
+			// 001 dumbbell
+			r.x=INS_UX*ALBE_LC_SI;
+			r.y=INS_UY*ALBE_LC_SI;
+			r.z=INS_UZ*ALBE_LC_SI;
+#endif
+#ifdef INS_RAND
+			// random
+#ifdef INS_DYNAMIC_LEN
+			r.x=(rand_get_double(&(moldyn->random))-0.5)*\
+			    moldyn->dim.x;
+			r.y=(rand_get_double(&(moldyn->random))-0.5)*\
+			    moldyn->dim.y;
+			r.z=(rand_get_double(&(moldyn->random))-0.5)*\
+			    moldyn->dim.z;
+#else
+			r.x=(rand_get_double(&(moldyn->random))-0.5)*INS_LENX;
+			r.y=(rand_get_double(&(moldyn->random))-0.5)*INS_LENY;
+			r.z=(rand_get_double(&(moldyn->random))-0.5)*INS_LENZ;
+#endif
+#endif
+			// offset
+			r.x+=INS_OFFSET;
+			r.y+=INS_OFFSET;
+			r.z+=INS_OFFSET;
 			/* assume valid coordinates */
 			run=0;
-			for(i=0;i<md->count;i++) {
-				atom=&(md->atom[i]);
+			dmin=10000000000.0;		// for sure too high!
+			for(i=0;i<moldyn->count;i++) {
+				atom=&(moldyn->atom[i]);
 				v3_sub(&dist,&(atom->r),&r);
+				check_per_bound(moldyn,&dist);
 				d=v3_absolute_square(&dist);
 				/* reject coordinates */
-				if(d<R_C) {
+				if(d<INS_R_C) {
+					//printf("atom %d - %f\n",i,d);
 					run=1;
 					break;
 				}
+				if(d<dmin)
+					dmin=d;
 			}
 		}
-		v.x=0; v.y=0; v.z=0;
-		add_atom(md,C,M_C,1,
-		         ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+		add_atom(moldyn,INS_TYPE,INS_BRAND,
+		         ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|\
+			 INS_ATTR,
 		         &r,&v);
+		printf(" %02d: atom %d | %f %f %f | %f\n",
+		       j,moldyn->count-1,r.x,r.y,r.z,dmin);
+	}
+
+	return 0;
+}
+
+int sic_hook(void *moldyn,void *hook_params) {
+
+	t_hp *hp;
+	t_moldyn *md;
+	int steps;
+	double tau;
+	double dt;
+	double dp;
+
+	hp=hook_params;
+	md=moldyn;
+
+	tau=1.0;
+	steps=0;
+
+	/* switch on t scaling */
+	if(md->schedule.count==0)
+		set_pt_scale(md,P_SCALE_BERENDSEN,P_SCALE_TAU,
+		                T_SCALE_BERENDSEN,T_SCALE_TAU);
+
+	/* my lousy state machine ! */
+
+	/* switch to insert state immediately */
+	if(hp->state==STATE_PRERUN)
+		hp->state=STATE_INSERT;
+	
+	switch(hp->state) {
+		case STATE_INSERT:
+			goto insert;
+			break;
+		case STATE_POSTRUN:
+			goto postrun;
+			break;
+		default:
+			printf("[sic hook] unknown state\n");
+			return -1;
 	}
-	hp->a_count+=NR_ATOMS;
 
-	/* add schedule for simulating injected atoms ;) */
-	moldyn_add_schedule(md,10,1.0);
+	/* act according to state */
+
+insert:
+
+	/* assigne values */
+	steps=INS_RELAX;
+	tau=INS_TAU;
+
+	/* check temperature */
+	dt=md->t_avg-md->t_ref;
+	dp=md->p_avg-md->p_ref;
+	if(dt<0)
+		dt=-dt;
+	if(dp<0)
+		dp=-dp;
+	if((dt>INS_DELTA_TC)|(dp>INS_DELTA_PC))
+		goto addsched;
+
+	/* immediately go on if no job is to be done */
+	if(hp->insert_count==INS_RUNS) {
+		printf("    --- leaving insert state ---\n");
+		hp->state=STATE_POSTRUN;
+		goto postrun;
+	}
+
+	/* else -> insert atoms */
+	hp->insert_count+=1;
+	printf("   ### insert atoms (%d/%d) ###\n",
+	       hp->insert_count*INS_ATOMS,INS_RUNS*INS_ATOMS);
+	insert_atoms(md);
+	goto addsched;
+
+postrun:
+
+	/* assigne values */
+	steps=POST_RELAX;
+	tau=POST_TAU;
+
+	/* check temperature */
+	dt=md->t_avg-md->t_ref;
+	dp=md->p_avg-md->p_ref;
+	if(dt<0)
+		dt=-dt;
+	if(dp<0)
+		dp=-dp;
+	if((dt>POST_DELTA_TC)|(dp>POST_DELTA_PC))
+		goto addsched;
+
+	/* immediately return if no job is to be done */
+	if(hp->postrun_count==POST_RUNS) {
+		printf("    --- leaving post run state ---\n");
+		return 0;
+	}
+
+	/* postrun action */
+	hp->postrun_count+=1;
+	printf(" ### postrun (%d/%d) ###\n",
+	       hp->postrun_count,POST_RUNS);
+	set_temperature(md,md->t_ref-POST_DT);
+
+addsched:
+
+	/* reset the average counters */
+	average_reset(md);
+
+	/* add schedule */
+	moldyn_add_schedule(md,steps,tau);
 
 	return 0;
 }
 
 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;
 
 	/* hook parameter structure */
 	t_hp hookparam;
 
-	/* potential parameters */
-	t_tersoff_mult_params tp;
-	t_albe_mult_params ap;
-
-	/* atom injection counter */
-	int inject;
-
 	/* testing location & velocity vector */
 	t_3dvec r,v;
 	memset(&r,0,sizeof(t_3dvec));
@@ -140,155 +262,113 @@ int main(int argc,char **argv) {
 
 	/* choose potential */
 #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);
+	if(set_potential(&md,MOLDYN_POTENTIAL_AM)<0)
+		return -1;
 #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);
+	if(set_potential(&md,MOLDYN_POTENTIAL_TM)<0)
+		return -1;
 #endif
 
-#ifdef ALBE
-	set_potential_params(&md,&ap);
-#else
-	set_potential_params(&md,&tp);
-#endif
-
-	/* cutoff radius */
+	/* cutoff radius & bondlen */
 #ifdef ALBE
 	set_cutoff(&md,ALBE_S_SI);
+	//set_cutoff(&md,ALBE_S_C);
 #else
 	set_cutoff(&md,TM_S_SI);
+	//set_cutoff(&md,TM_S_C);
 #endif
 
 	/*
 	 * potential parameters
 	 */
 
+#ifndef ALBE
 	/*
          * tersoff mult potential parameters for SiC
 	 */
-	tp.S[0]=TM_S_SI;
-	tp.R[0]=TM_R_SI;
-	tp.A[0]=TM_A_SI;
-	tp.B[0]=TM_B_SI;
-	tp.lambda[0]=TM_LAMBDA_SI;
-	tp.mu[0]=TM_MU_SI;
-	tp.beta[0]=TM_BETA_SI;
-	tp.n[0]=TM_N_SI;
-	tp.c[0]=TM_C_SI;
-	tp.d[0]=TM_D_SI;
-	tp.h[0]=TM_H_SI;
-
-	tp.S[1]=TM_S_C;
-	tp.R[1]=TM_R_C;
-	tp.A[1]=TM_A_C;
-	tp.B[1]=TM_B_C;
-	tp.lambda[1]=TM_LAMBDA_C;
-	tp.mu[1]=TM_MU_C;
-	tp.beta[1]=TM_BETA_C;
-	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);
-
+	tersoff_mult_set_params(&md,SI,C);
+#else
 	/*
          * albe mult potential parameters for SiC
 	 */
-	ap.S[0]=ALBE_S_SI;
-	ap.R[0]=ALBE_R_SI;
-	ap.A[0]=ALBE_A_SI;
-	ap.B[0]=ALBE_B_SI;
-	ap.r0[0]=ALBE_R0_SI;
-	ap.lambda[0]=ALBE_LAMBDA_SI;
-	ap.mu[0]=ALBE_MU_SI;
-	ap.gamma[0]=ALBE_GAMMA_SI;
-	ap.c[0]=ALBE_C_SI;
-	ap.d[0]=ALBE_D_SI;
-	ap.h[0]=ALBE_H_SI;
-
-	ap.S[1]=ALBE_S_C;
-	ap.R[1]=ALBE_R_C;
-	ap.A[1]=ALBE_A_C;
-	ap.B[1]=ALBE_B_C;
-	ap.r0[1]=ALBE_R0_C;
-	ap.lambda[1]=ALBE_LAMBDA_C;
-	ap.mu[1]=ALBE_MU_C;
-	ap.gamma[1]=ALBE_GAMMA_C;
-	ap.c[1]=ALBE_C_C;
-	ap.d[1]=ALBE_D_C;
-	ap.h[1]=ALBE_H_C;
-
-	ap.Smixed=ALBE_S_SIC;
-	ap.Rmixed=ALBE_R_SIC;
-	ap.Amixed=ALBE_A_SIC;
-	ap.Bmixed=ALBE_B_SIC;
-	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);
+	albe_mult_set_params(&md,SI,C);
+#endif
 
 	/* set (initial) dimensions of simulation volume */
 #ifdef ALBE
-	set_dim(&md,LCNT*ALBE_LC_SI,LCNT*ALBE_LC_SI,LCNT*ALBE_LC_SI,TRUE);
-	//set_dim(&md,LCNT*ALBE_LC_C,LCNT*ALBE_LC_C,LCNT*ALBE_LC_C,TRUE);
-	//set_dim(&md,LCNT*ALBE_LC_SIC,LCNT*ALBE_LC_SIC,LCNT*ALBE_LC_SIC,TRUE);
+ #ifdef INIT_SI
+	set_dim(&md,LCNTX*ALBE_LC_SI,LCNTY*ALBE_LC_SI,LCNTZ*ALBE_LC_SI,TRUE);
+ #endif
+ #ifdef INIT_C
+	set_dim(&md,LCNTX*ALBE_LC_C,LCNTY*ALBE_LC_C,LCNTZ*ALBE_LC_C,TRUE);
+ #endif
+ #ifdef INIT_3CSIC
+	set_dim(&md,LCNTX*ALBE_LC_SIC,LCNTY*ALBE_LC_SIC,LCNTZ*ALBE_LC_SIC,TRUE);
+ #endif
 #else
-	//set_dim(&md,LCNT*LC_SI,LCNT*LC_SI,LCNT*LC_SI,TRUE);
-	//set_dim(&md,LCNT*LC_C,LCNT*LC_C,LCNT*LC_C,TRUE);
-	set_dim(&md,LCNT*TM_LC_SIC,LCNT*TM_LC_SIC,LCNT*TM_LC_SIC,TRUE);
+ #ifdef INIT_SI
+	set_dim(&md,LCNTX*LC_SI,LCNTY*LC_SI,LCNTZ*LC_SI,TRUE);
+ #endif
+ #ifdef INIT_C
+	set_dim(&md,LCNTX*LC_C,LCNTY*LC_C,LCNTZ*LC_C,TRUE);
+ #endif
+ #ifdef INIT_3CSIC
+	set_dim(&md,LCNTX*TM_LC_SIC,LCNTY*TM_LC_SIC,LCNTZ*TM_LC_SIC,TRUE);
+ #endif
 #endif
 
 	/* set periodic boundary conditions in all directions */
 	set_pbc(&md,TRUE,TRUE,TRUE);
 
 	/* create the lattice / place atoms */
+
+	// diamond
 #ifdef ALBE
-	create_lattice(&md,DIAMOND,ALBE_LC_SI,SI,M_SI,
-	//create_lattice(&md,DIAMOND,ALBE_LC_C,C,M_C,
+ #ifdef INIT_SI
+	create_lattice(&md,DIAMOND,ALBE_LC_SI,SI,
+	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+		       0,LCNTX,LCNTY,LCNTZ,NULL,0,NULL);
+ #endif
+ #ifdef INIT_C
+	create_lattice(&md,DIAMOND,ALBE_LC_C,C,
+	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+		       1,LCNTX,LCNTY,LCNTZ,NULL,0,NULL);
+ #endif
 #else
-	//create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
-#endif
+ #ifdef INIT_SI
+	create_lattice(&md,DIAMOND,LC_SI,SI,
+	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+		       0,LCNTX,LCNTY,LCNTZ,NULL,0,NULL);
+ #endif
+ #ifdef INIT_C
+	create_lattice(&md,DIAMOND,LC_C,SI,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-	//               ATOM_ATTR_2BP|ATOM_ATTR_HB,
-	               0,LCNT,LCNT,LCNT,NULL);
-	//               1,LCNT,LCNT,LCNT,NULL);
+		       1,LCNTX,LCNTY,LCNTZ,NULL,0,NULL);
+ #endif
+#endif
 
-	/* create zinkblende structure */
-	/*
-#ifdef ALBE
+	// zinkblende 
+#ifdef INIT_3CSIC
+ #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,
+	create_lattice(&md,FCC,ALBE_LC_SIC,SI,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-	               0,LCNT,LCNT,LCNT,&r);
+	               0,LCNTX,LCNTY,LCNTZ,&r,0,NULL);
 	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,LCNT,LCNT,LCNT,&r);
-#else
+	create_lattice(&md,FCC,ALBE_LC_SIC,C,
+	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB|ATOM_ATTR_VB,
+	               1,LCNTX,LCNTY,LCNTZ,&r,0,NULL);
+ #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,
+	create_lattice(&md,FCC,TM_LC_SIC,SI,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-	               0,LCNT,LCNT,LCNT,&r);
+	               0,LCNTX,LCNTY,LCNTZ,&r,0,NULL);
 	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,
+	create_lattice(&md,FCC,TM_LC_SIC,C,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-	               1,LCNT,LCNT,LCNT,&r);
+	               1,LCNTX,LCNTY,LCNTZ,&r,0,NULL);
+ #endif
 #endif
-	*/
 
 	/* check for right atom placing */
 	moldyn_bc_check(&md);
@@ -327,14 +407,14 @@ int main(int argc,char **argv) {
 
 	/* set temperature & pressure */
 	set_temperature(&md,atof(argv[2])+273.0);
-	set_pressure(&md,BAR);
+	set_pressure(&md,0.0);
 
 	/* set amount of steps to skip before average calc */
-	set_avg_skip(&md,1000);
+	set_avg_skip(&md,AVG_SKIP);
 
 	/* set p/t scaling */
 	//set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
-	//set_pt_scale(&md,P_SCALE_BERENDSEN,0.001,
+	//set_pt_scale(&md,P_SCALE_BERENDSEN,0.01/(100*GPA),
 	//                 T_SCALE_BERENDSEN,100.0);
 	//set_pt_scale(&md,0,0,T_SCALE_DIRECT,1.0);
 	//set_pt_scale(&md,P_SCALE_BERENDSEN,0.001,0,0);
@@ -343,34 +423,30 @@ int main(int argc,char **argv) {
 	thermal_init(&md,TRUE);
 
 	/* create the simulation schedule */
-	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);
-	//moldyn_add_schedule(&md,1000,1.0);
-	/* adding atoms */
-	//for(inject=0;inject<INJECT;inject++) {
-	//	/* injecting atoms */
-	//	moldyn_add_schedule(&md,10,1.0);
-	//}
+	moldyn_add_schedule(&md,PRERUN,PRE_TAU);
 
 	/* schedule hook function */
 	memset(&hookparam,0,sizeof(t_hp));
 	hookparam.argc=argc;
 	hookparam.argv=argv;
-	moldyn_set_schedule_hook(&md,&hook,&hookparam);
+	moldyn_set_schedule_hook(&md,&sic_hook,&hookparam);
+	//moldyn_set_schedule_hook(&md,&hook_del_atom,&hookparam);
+	//moldyn_add_schedule(&md,POSTRUN,1.0);
 
 	/* activate logging */
 	moldyn_set_log_dir(&md,argv[1]);
-	moldyn_set_report(&md,"Frank Zirkelbach","Test 1");
-	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,100);
-	moldyn_set_log(&md,SAVE_STEP,100);
+	moldyn_set_report(&md,"Frank Zirkelbach",R_TITLE);
+	moldyn_set_log(&md,LOG_TOTAL_ENERGY,LOG_E);
+	moldyn_set_log(&md,LOG_TEMPERATURE,LOG_T);
+	moldyn_set_log(&md,LOG_PRESSURE,LOG_P);
+	moldyn_set_log(&md,LOG_VOLUME,LOG_V);
+	moldyn_set_log(&md,VISUAL_STEP,LOG_A);
+	moldyn_set_log(&md,SAVE_STEP,LOG_S);
 	moldyn_set_log(&md,CREATE_REPORT,0);
 
+	/* next neighbour distance for critical checking */
+	set_nn_dist(&md,0.25*ALBE_LC_SI*sqrt(3.0));
+
 	/*
 	 * let's do the actual md algorithm now
 	 *