X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=2a2c7bc0081b09e8bcbf20e3de4d1e7178ce9507;hb=91e4a00285261865ffce4b9553d153b562c80ee6;hp=5cfbb035810da5de3af88f8156a5ef7acc0e3927;hpb=fb951c04e522e4637618bf622fc67194c2a7b15f;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index 5cfbb03..2a2c7bc 100644
--- a/sic.c
+++ b/sic.c
@@ -24,10 +24,8 @@ int hook(void *moldyn,void *hook_params) {
 	if(md->schedule.count==1)
 		set_pt_scale(md,0,0,0,0);
 		
-	
 	//set_temperature(md,md->t_ref-100.0);
 
-
 	return 0;
 }
 
@@ -66,7 +64,8 @@ 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));
+	set_cutoff(&md,2.0*LC_SI);
 
 	/*
 	 * potential parameters
@@ -80,8 +79,9 @@ int main(int argc,char **argv) {
 	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.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
@@ -121,7 +121,9 @@ int main(int argc,char **argv) {
 	set_pbc(&md,TRUE,TRUE,TRUE);
 
 	/* create the lattice / place atoms */
-	create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
+	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,
 	//               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
 	               ATOM_ATTR_2BP|ATOM_ATTR_HB,
 	               0,6,6,6);
@@ -144,41 +146,33 @@ int main(int argc,char **argv) {
 	//           ATOM_ATTR_2BP|ATOM_ATTR_HB,
 	//           &r,&v);
 
-	/* setting a nearest neighbour distance for the moldyn checks */
-	set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */
-
-	/* set temperature */
-	//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 & pressure */
 	set_temperature(&md,atof(argv[2])+273.0);
-
-	/* set pressure */
 	set_pressure(&md,ATM);
 
 	/* 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_DIRECT,1.0);
-	//set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,0,0);
+	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,P_SCALE_BERENDSEN,0.001,0,0);
 	
 	/* initial thermal fluctuations of particles (in equilibrium) */
 	thermal_init(&md,TRUE);
 
 	/* create the simulation schedule */
-	moldyn_add_schedule(&md,1001,3.0);
-	moldyn_add_schedule(&md,501,1.0);
-	moldyn_add_schedule(&md,501,1.0);
+	moldyn_add_schedule(&md,100001,1.0);
+	//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_log(&md,LOG_TOTAL_ENERGY,5);
-	moldyn_set_log(&md,VISUAL_STEP,50);
+	moldyn_set_report(&md,"Frank Zirkelbach","Test 1");
+	moldyn_set_log(&md,LOG_TOTAL_ENERGY,1);
+	moldyn_set_log(&md,VISUAL_STEP,1000);
+	moldyn_set_log(&md,CREATE_REPORT,0);
 
 	/*
 	 * let's do the actual md algorithm now