X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=blobdiff_plain;f=sic.c;h=c4355b3305a8995a79aa1cc3f90244510cb0364f;hb=150c5f804a5088a01ef2bb1e934b5e65d10ac23e;hp=45e671fe9439796e9554c542137ffe4f8ce775b4;hpb=60f40345bc4fcd8448d724dc67bbb512ec081bd4;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index 45e671f..c4355b3 100644
--- a/sic.c
+++ b/sic.c
@@ -12,6 +12,13 @@
 #include "posic.h"
 
 int main(int argc,char **argv) {
+
+	/* check argv */
+	if(argc!=3) {
+		printf("[sic] usage: %s <logdir> <temperatur>\n",argv[0]);
+		return -1;
+	}
+
 	/* main moldyn structure */
 	t_moldyn md;
 
@@ -105,35 +112,38 @@ int main(int argc,char **argv) {
 
 	/* 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_HB,
-	               0,5,5,5);
-	moldyn_bc_check(&md);
+	//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;
-	//r.y=0;		v.y=0;
-	//r.z=0;		v.z=0;
-	//add_atom(&md,SI,M_SI,0,
-	//           ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-	//           &r,&v);
-	//r.x=-2.45/2;	v.x=0;
-	//r.y=0;		v.y=0;
-	//r.z=0;		v.z=0;
-	//add_atom(&md,SI,M_SI,0,
-	//           ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-	//           &r,&v);
+	r.x=2.8/2;	v.x=0;
+	r.y=0;		v.y=0;
+	r.z=0;		v.z=0;
+	add_atom(&md,SI,M_SI,0,
+	           ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP,//|ATOM_ATTR_HB,
+	//           ATOM_ATTR_2BP,
+	           &r,&v);
+	r.x=-2.8/2;	v.x=0;
+	r.y=0;		v.y=0;
+	r.z=0;		v.z=0;
+	add_atom(&md,SI,M_SI,0,
+	           ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP,//|ATOM_ATTR_HB,
+	//           ATOM_ATTR_2BP,
+	           &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 */
-	printf("[sic] setting temperature\n");
-	set_temperature(&md,273.0+1410.0);
+	printf("[sic] setting temperature -> %f\n",273+atof(argv[2]));
+	//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(&md,atof(argv[2])+273.0);
 
 	/* set pressure */
 	printf("[sic] setting pressure\n");
@@ -143,20 +153,21 @@ int main(int argc,char **argv) {
 	printf("[sic] set p/t scaling\n");
 	//set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,
 	//                 T_SCALE_BERENDSEN,100.0);
+	//set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
 	
 	/* initial thermal fluctuations of particles (in equilibrium) */
 	printf("[sic] thermal init\n");
-	thermal_init(&md,TRUE);
+	//thermal_init(&md,TRUE);
 
 	/* create the simulation schedule */
 	printf("[sic] adding schedule\n");
-	moldyn_add_schedule(&md,100001,1.0);
+	moldyn_add_schedule(&md,10000,.1);
 
 	/* activate logging */
 	printf("[sic] activate logging\n");
-	moldyn_set_log_dir(&md,"saves/si_melting_point");
-	moldyn_set_log(&md,LOG_TOTAL_ENERGY,200);
-	moldyn_set_log(&md,VISUAL_STEP,200);
+	moldyn_set_log_dir(&md,argv[1]);
+	moldyn_set_log(&md,LOG_TOTAL_ENERGY,1);
+	moldyn_set_log(&md,VISUAL_STEP,20);
 
 	/*
 	 * let's do the actual md algorithm now