X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=516ee01ac59fffcf34482fafc97e408ec52de94a;hb=88ea16029cc07a837977f737f4536fa3e881dcee;hp=bc10e314fe3b11121fe3b6b1b86a475cb13af6fe;hpb=72df64eacc634e315f2205fc7bd2406223f92bf3;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index bc10e31..516ee01 100644
--- a/sic.c
+++ b/sic.c
@@ -111,6 +111,7 @@ int main(int argc,char **argv) {
 	create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
 	               0,5,5,5);
+	moldyn_bc_check(&md);
 
 	/* testing configuration */
 	//r.x=2.45/2;	v.x=0;
@@ -131,13 +132,20 @@ int main(int argc,char **argv) {
 
 	/* set temperature */
 	printf("[sic] setting temperature\n");
+	set_temperature(&md,273.0+1410.0);
 	//set_temperature(&md,273.0+450.0);
-	set_temperature(&md,1.0);
 	//set_temperature(&md,273.0);
+	//set_temperature(&md,1.0);
+	//set_temperature(&md,0.0);
+
+	/* set pressure */
+	printf("[sic] setting pressure\n");
+	set_pressure(&md,ATM);
 
 	/* set p/t scaling */
 	printf("[sic] set p/t scaling\n");
-	set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
+	//set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,
+	//                 T_SCALE_BERENDSEN,100.0);
 	
 	/* initial thermal fluctuations of particles (in equilibrium) */
 	printf("[sic] thermal init\n");
@@ -145,13 +153,13 @@ int main(int argc,char **argv) {
 
 	/* create the simulation schedule */
 	printf("[sic] adding schedule\n");
-	moldyn_add_schedule(&md,1000,1.0);
+	moldyn_add_schedule(&md,100001,1.0);
 
 	/* activate logging */
 	printf("[sic] activate logging\n");
 	moldyn_set_log_dir(&md,"saves/test");
-	moldyn_set_log(&md,LOG_TOTAL_ENERGY,10);
-	moldyn_set_log(&md,VISUAL_STEP,10);
+	moldyn_set_log(&md,LOG_TOTAL_ENERGY,200);
+	moldyn_set_log(&md,VISUAL_STEP,200);
 
 	/*
 	 * let's do the actual md algorithm now