X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=f97ffe872b2938523f5dc1259f56cd240643a270;hb=cb177e7c208a85b45d77b09fcada23b62d0248b5;hp=7e1249c074e52ca70d20cfa2f15cbdfc94575a0f;hpb=c0ddf2bdd8067456f39f6b63fe2261624ebde6b7;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index 7e1249c..f97ffe8 100644
--- a/sic.c
+++ b/sic.c
@@ -121,8 +121,8 @@ int main(int argc,char **argv) {
 	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,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,
@@ -146,32 +146,21 @@ 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_nn_dist(&md,LC_SI);
-
-	/* 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,
+	//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,100.0,0,0);
+	//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,100001,1.0);
+	moldyn_add_schedule(&md,101,1.0);
 	//moldyn_add_schedule(&md,501,1.0);
 	//moldyn_add_schedule(&md,501,1.0);
 
@@ -182,7 +171,7 @@ int main(int argc,char **argv) {
 	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,1000);
+	moldyn_set_log(&md,VISUAL_STEP,1);
 	moldyn_set_log(&md,CREATE_REPORT,0);
 
 	/*