X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=b5d4596fe7fc542ed79901768a21f7ec7cf112bf;hb=f3e4193447ac49a8953515910d4b4e6ce2c7608b;hp=a890270fede20f6080fec30a8f3f9b63af997c16;hpb=9f6af2cd82a72451741b68ca333f94c6c1d2eec5;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index a890270..b5d4596 100644
--- a/sic.c
+++ b/sic.c
@@ -17,8 +17,14 @@ int hook(void *moldyn,void *hook_params) {
 
 	md=moldyn;
 
-	/* decrease temperature in every hook */
-	set_temperature(md,md->t_ref-100.0);
+ 	/* switch to direct scaling in first hook */	
+	if(md->schedule.count==0)
+		set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0);
+	/* switch off temp scaling in second hook */
+	if(md->schedule.count==1)
+		set_pt_scale(md,0,0,0,0);
+		
+	//set_temperature(md,md->t_ref-100.0);
 
 	return 0;
 }
@@ -58,7 +64,7 @@ int main(int argc,char **argv) {
 
 	/* cutoff radius */
 	//set_cutoff(&md,TM_S_SI);
-	set_cutoff(&md,2*LC_SI);
+	set_cutoff(&md,2*LC_SI*0.5*sqrt(1.5));
 
 	/*
 	 * potential parameters
@@ -107,16 +113,17 @@ int main(int argc,char **argv) {
 	tersoff_mult_complete_params(&tp);
 
 	/* set (initial) dimensions of simulation volume */
-	set_dim(&md,6*LC_SI,6*LC_SI,6*LC_SI,TRUE);
+	set_dim(&md,8*LC_SI*0.5*sqrt(1.5),8*LC_SI*0.5*sqrt(1.5),8*LC_SI*0.5*sqrt(1.5),TRUE);
 
 	/* set periodic boundary conditions in all directions */
 	set_pbc(&md,TRUE,TRUE,TRUE);
 
 	/* create the lattice / place atoms */
-	create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
+	create_lattice(&md,FCC,LC_SI*0.5*sqrt(1.5),SI,M_SI,
+	//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,
-	               0,6,6,6);
+	               0,8,8,8);
 	moldyn_bc_check(&md);
 
 	/* testing configuration */
@@ -153,29 +160,26 @@ int main(int argc,char **argv) {
 	/* set p/t scaling */
 	//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_DIRECT,1.0);
 	//set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,0,0);
 	
 	/* initial thermal fluctuations of particles (in equilibrium) */
 	thermal_init(&md,TRUE);
 
 	/* create the simulation schedule */
-	moldyn_add_schedule(&md,100,1.0);
-	moldyn_add_schedule(&md,100,1.0);
-	moldyn_add_schedule(&md,100,1.0);
-	moldyn_add_schedule(&md,100,1.0);
-	moldyn_add_schedule(&md,100,1.0);
-	moldyn_add_schedule(&md,100,1.0);
-	moldyn_add_schedule(&md,100,1.0);
-	moldyn_add_schedule(&md,100,1.0);
+	moldyn_add_schedule(&md,1001,1.0);
+	//moldyn_add_schedule(&md,501,1.0);
+	//moldyn_add_schedule(&md,501,1.0);
 
 	/* schedule hook function */
-	moldyn_set_schedule_hook(&md,&hook,NULL);
+	//moldyn_set_schedule_hook(&md,&hook,NULL);
 
 	/* 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,VISUAL_STEP,10);
+	moldyn_set_log(&md,CREATE_REPORT,0);
 
 	/*
 	 * let's do the actual md algorithm now