X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=fa1cb6670c49db53ceb843af21f5869bfb43a120;hb=4bf9958c9ed62371b6d620c7ca167bd9993d2148;hp=82b371018cfc11fa99bef055030b541b079b03d2;hpb=a33fe7f5d4d7e09b5b52f5f4dadd462cf868ec2f;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index 82b3710..fa1cb66 100644
--- a/sic.c
+++ b/sic.c
@@ -15,7 +15,6 @@
 #include "posic.h"
 
 int main(int argc,char **argv) {
-printf("%d\n",sizeof(t_atom));
 	/* main moldyn structure */
 	t_moldyn md;
 
@@ -86,7 +85,6 @@ printf("%d\n",sizeof(t_atom));
 	/* cutoff radius */
 	printf("[sic] setting cutoff radius\n");
 	set_cutoff(&md,TM_S_SI);
-	//set_cutoff(&md,1.0*LC_SI);
 
 	/* set (initial) dimensions of simulation volume */
 	printf("[sic] setting dimensions\n");
@@ -99,8 +97,8 @@ printf("%d\n",sizeof(t_atom));
 	/* create the lattice / place atoms */
 	printf("[sic] creating atoms\n");
 	create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
-	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP,
-	               //ATOM_ATTR_2BP,
+	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+	               //ATOM_ATTR_2BP|ATOM_ATTR_HB,
 	               0,4,4,4);
 
 	/* setting a nearest neighbour distance for the moldyn checks */
@@ -108,7 +106,7 @@ printf("%d\n",sizeof(t_atom));
 
 	/* set temperature */
 	printf("[sic] setting temperature\n");
-	set_temperature(&md,10.0);
+	set_temperature(&md,273.0);
 	
 	/* initial thermal fluctuations of particles */
 	printf("[sic] thermal init\n");
@@ -116,12 +114,12 @@ printf("%d\n",sizeof(t_atom));
 
 	/* create the simulation schedule */
 	printf("[sic] adding schedule\n");
-	moldyn_add_schedule(&md,1000,1.0e-15);
+	moldyn_add_schedule(&md,100,1.0e-15);
 
 	/* activate logging */
 	printf("[sic] activate logging\n");
-	moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",10);
-	moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",10);
+	moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",1);
+	moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",1);
 
 	/*
 	 * let's do the actual md algorithm now