X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=a890270fede20f6080fec30a8f3f9b63af997c16;hb=9f6af2cd82a72451741b68ca333f94c6c1d2eec5;hp=e2e86262627b76a91ee3d243e01435e5f0ca6824;hpb=15b4727e1137600f8f46af027aefd2b5c7a56420;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index e2e8626..a890270 100644
--- a/sic.c
+++ b/sic.c
@@ -11,6 +11,18 @@
 
 #include "posic.h"
 
+int hook(void *moldyn,void *hook_params) {
+
+	t_moldyn *md;
+
+	md=moldyn;
+
+	/* decrease temperature in every hook */
+	set_temperature(md,md->t_ref-100.0);
+
+	return 0;
+}
+
 int main(int argc,char **argv) {
 
 	/* check argv */
@@ -27,25 +39,16 @@ int main(int argc,char **argv) {
 	t_ho_params ho;
 	t_tersoff_mult_params tp;
 
-	/* misc parameters */
-	double tau;
-
 	/* testing location & velocity vector */
 	t_3dvec r,v;
 
-	/* values */
-	tau=1.0e-15;	/* delta t = 1 fs */
-
 	/* 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 */
-	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);
@@ -54,9 +57,8 @@ int main(int argc,char **argv) {
 	//set_potential2b(&md,harmonic_oscillator,&ho);
 
 	/* cutoff radius */
-	printf("[sic] setting cutoff radius\n");
 	//set_cutoff(&md,TM_S_SI);
-	set_cutoff(&md,3*LC_SI);
+	set_cutoff(&md,2*LC_SI);
 
 	/*
 	 * potential parameters
@@ -105,19 +107,16 @@ int main(int argc,char **argv) {
 	tersoff_mult_complete_params(&tp);
 
 	/* 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_dim(&md,6*LC_SI,6*LC_SI,6*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");
 	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,
-	               0,10,10,10);
+	               0,6,6,6);
 	moldyn_bc_check(&md);
 
 	/* testing configuration */
@@ -141,7 +140,6 @@ int main(int argc,char **argv) {
 	set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */
 
 	/* set temperature */
-	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);
@@ -150,42 +148,43 @@ int main(int argc,char **argv) {
 	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,P_SCALE_BERENDSEN,100.0,
 	//                 T_SCALE_BERENDSEN,100.0);
-	//set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
+	set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
 	//set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,0,0);
 	
 	/* initial thermal fluctuations of particles (in equilibrium) */
-	printf("[sic] thermal init\n");
 	thermal_init(&md,TRUE);
 
 	/* create the simulation schedule */
-	printf("[sic] adding schedule\n");
-	moldyn_add_schedule(&md,10001,1.0);
+	moldyn_add_schedule(&md,100,1.0);
+	moldyn_add_schedule(&md,100,1.0);
+	moldyn_add_schedule(&md,100,1.0);
+	moldyn_add_schedule(&md,100,1.0);
+	moldyn_add_schedule(&md,100,1.0);
+	moldyn_add_schedule(&md,100,1.0);
+	moldyn_add_schedule(&md,100,1.0);
+	moldyn_add_schedule(&md,100,1.0);
+
+	/* schedule hook function */
+	moldyn_set_schedule_hook(&md,&hook,NULL);
 
 	/* activate logging */
-	printf("[sic] activate logging\n");
 	moldyn_set_log_dir(&md,argv[1]);
-	moldyn_set_log(&md,LOG_TOTAL_ENERGY,10);
-	moldyn_set_log(&md,VISUAL_STEP,100);
+	moldyn_set_log(&md,LOG_TOTAL_ENERGY,1);
+	moldyn_set_log(&md,VISUAL_STEP,10);
 
 	/*
 	 * 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 */
-
-	printf("[sic] shutdown\n");
 	moldyn_shutdown(&md);
 	
 	return 0;