X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=b5a8d93c1d46f2eb0e1266dce100b706cc21a1c2;hb=76f807f6dda48b6d606309cea79005e612e4f665;hp=47ba5964cfc50a0a05a0efab3558c1909aa2136a;hpb=739b15653fb12151e0fafd3998c5d13a423aa754;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index 47ba596..b5a8d93 100644
--- a/sic.c
+++ b/sic.c
@@ -25,29 +25,35 @@ int main(int argc,char **argv) {
 	/* potential parameters */
 	t_lj_params lj;
 	t_ho_params ho;
-	t_tersoff_mult_params tp;
+	//t_tersoff_mult_params tp;
 
 	/* misc variables, mainly to initialize stuff */
 	t_3dvec r,v;
 
+	/* temperature */
+	double t;
+
 	/* initialize moldyn */
+	printf("[sic] moldyn init\n");
 	moldyn_init(&md,argc,argv);
 
 	/* choose integration algorithm */
+	printf("[sic] setting integration algorithm\n");
 	set_int_alg(&md,MOLDYN_INTEGRATE_VERLET);
 
 	/* choose potential */
-	//set_potential(&md,MOLDYN_1BP,tersoff_mult_1bp,&tp);
-	//set_potential(&md,MOLDYN_2BP,tersoff_mult_2bp,&tp);
-	//set_potential(&md,MOLDYN_3BP,tersoff_mult_3bp,&tp);
-	set_potential(&md,MOLDYN_2BP,lennard_jones,&lj);
+	printf("[sic] selecting potential\n");
+	//set_potential1b(&md,tersoff_mult_1bp,&tp);
+	//set_potential2b(&md,tersoff_mult_2bp,&tp);
+	//set_potential3b(&md,tersoff_mult_3bp,&tp);
+	set_potential2b(&md,lennard_jones,&lj);
 
 	/*
 	 * potential parameters
 	 */
 
 	/* lennard jones */
-	lj.sigma6=LJ_SIGMA_SI*LJ_SIGMA_SI*LJ_SIGMA;
+	lj.sigma6=LJ_SIGMA_SI*LJ_SIGMA_SI*LJ_SIGMA_SI;
 	lj.sigma6*=lj.sigma6;
 	lj.sigma12=lj.sigma6*lj.sigma6;
 	lj.epsilon4=4.0*LJ_EPSILON_SI;
@@ -57,15 +63,19 @@ int main(int argc,char **argv) {
 	ho.spring_constant=1;
 
 	/* cutoff radius */
-	set_cutoff(&md,LC_SI);
+	printf("[sic] setting cutoff radius\n");
+	set_cutoff(&md,5*LC_SI);
 
 	/* set (initial) dimensions of simulation volume */
+	printf("[sic] setting dimensions\n");
 	set_dim(&md,10*LC_SI,10*LC_SI,10*LC_SI,TRUE);
 
 	/* set periodic boundary conditions in all directions */
+	printf("[sic] setting periodic boundary conditions\n");
 	set_pbc(&md,TRUE,TRUE,TRUE);
 
 	/* create the lattice / place atoms */
+	printf("[sic] creating atoms\n");
 	memset(&v,0,sizeof(t_3dvec));
 	r.y=0;
 	r.z=0;
@@ -75,26 +85,34 @@ int main(int argc,char **argv) {
 	add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
 
 	/* set temperature */
+	printf("[sic] setting temperature\n");
 	set_temperature(&md,0.0);
 	
 	/* initial thermal fluctuations of particles */
+	printf("[sic] thermal init\n");
 	thermal_init(&md);
 
 	/* create the simulation schedule */
+	printf("[sic] adding schedule\n");
 	moldyn_add_schedule(&md,10000,1.0e-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);
+
 	/*
 	 * let's do the actual md algorithm now
 	 *
 	 * integration of newtons equations
 	 */
 
+	printf("[sic] integration start, go get a coffee ...\n");
 	moldyn_integrate(&md);
 
 	/* close */
 
-	link_cell_shutdown(&md);
-
+	printf("[sic] shutdown\n");
 	moldyn_shutdown(&md);
 	
 	return 0;