X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=blobdiff_plain;f=sic.c;h=b10c6816a33a7ac60c085970f9b76cb02450e8c4;hb=a9fbc66448c52bc4138176739b33d17ba86b7eae;hp=2cd32eb04853a4c14518561999f9d6a429d9e5a1;hpb=dece53fc37f9ebb52b33c9743333c213be2d6f26;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index 2cd32eb..b10c681 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;
 
@@ -24,6 +23,12 @@ printf("%d\n",sizeof(t_atom));
 	t_ho_params ho;
 	t_tersoff_mult_params tp;
 
+	/* misc parameters */
+	double tau;
+
+	/* values */
+	tau=1.0e-15;	/* delta t = 1 fs */
+
 	/* initialize moldyn */
 	printf("[sic] moldyn init\n");
 	moldyn_init(&md,argc,argv);
@@ -98,7 +103,8 @@ 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_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 */
@@ -106,20 +112,24 @@ printf("%d\n",sizeof(t_atom));
 
 	/* set temperature */
 	printf("[sic] setting temperature\n");
-	set_temperature(&md,273.0+450.0);
+	set_temperature(&md,0.0);
+
+	/* set p/t scaling */
+	printf("[sic] set p/t scaling\n");
+	set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100*tau);
 	
-	/* initial thermal fluctuations of particles */
+	/* initial thermal fluctuations of particles (in equilibrium) */
 	printf("[sic] thermal init\n");
-	thermal_init(&md);
+	thermal_init(&md,TRUE);
 
 	/* create the simulation schedule */
 	printf("[sic] adding schedule\n");
-	moldyn_add_schedule(&md,10000,1.0e-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",100);
-	moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",100);
+	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