X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=c4355b3305a8995a79aa1cc3f90244510cb0364f;hb=150c5f804a5088a01ef2bb1e934b5e65d10ac23e;hp=3408895d66db15a8aa1fc9dd2ad8448de5dfa7c4;hpb=dfbe75140f5a113f898809c529a882034507f6d1;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index 3408895..c4355b3 100644
--- a/sic.c
+++ b/sic.c
@@ -8,13 +8,17 @@
 #include <math.h>
  
 #include "moldyn.h"
-#include "math/math.h"
-#include "init/init.h"
-#include "visual/visual.h"
 
 #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;
 
@@ -26,6 +30,9 @@ int main(int argc,char **argv) {
 	/* misc parameters */
 	double tau;
 
+	/* testing location & velocity vector */
+	t_3dvec r,v;
+
 	/* values */
 	tau=1.0e-15;	/* delta t = 1 fs */
 
@@ -41,6 +48,7 @@ int main(int argc,char **argv) {
 	printf("[sic] selecting potential\n");
 	set_potential1b(&md,tersoff_mult_1bp,&tp);
 	set_potential2b(&md,tersoff_mult_2bp,&tp);
+	set_potential2b_post(&md,tersoff_mult_post_2bp,&tp);
 	set_potential3b(&md,tersoff_mult_3bp,&tp);
 	//set_potential2b(&md,lennard_jones,&lj);
 
@@ -92,10 +100,11 @@ int main(int argc,char **argv) {
 	/* cutoff radius */
 	printf("[sic] setting cutoff radius\n");
 	set_cutoff(&md,TM_S_SI);
+	//set_cutoff(&md,2*LC_SI);
 
 	/* set (initial) dimensions of simulation volume */
 	printf("[sic] setting dimensions\n");
-	set_dim(&md,3*LC_SI,3*LC_SI,3*LC_SI,TRUE);
+	set_dim(&md,5*LC_SI,5*LC_SI,5*LC_SI,TRUE);
 
 	/* set periodic boundary conditions in all directions */
 	printf("[sic] setting periodic boundary conditions\n");
@@ -103,34 +112,62 @@ 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,
-	               //ATOM_ATTR_2BP|ATOM_ATTR_HB,
-	               0,3,3,3);
+	//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=2.8/2;	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,sqrt(3.0)*LC_SI/4.0); /* diamond ! */
+	set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */
 
 	/* set temperature */
-	printf("[sic] setting temperature\n");
-	set_temperature(&md,0.0);
+	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");
+	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*tau);
+	//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,10,1.0e-15);
+	moldyn_add_schedule(&md,10000,.1);
 
 	/* activate logging */
 	printf("[sic] activate logging\n");
-	moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",1);
-	moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",1);
+	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