X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=ba7de3d27c0f3ca64b12c0cfb881f302a477a608;hb=998262afd7a8593832a8cbb80f02c0eb42a493ff;hp=30de32874025ff60b8dfae01224730c95032c037;hpb=25c22fe95e80365056c6a7fadc548119360ca8ce;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index 30de328..ba7de3d 100644
--- a/sic.c
+++ b/sic.c
@@ -35,14 +35,6 @@ int hook(void *moldyn,void *hook_params) {
 
 	md=moldyn;
 
-// vortrag
-set_temperature(moldyn,(4-md->schedule.count)*1000.0);
-set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0);
-
-return 0;
-
-	printf("\nschedule hook: ");
-
 	if(!(md->schedule.count%2)) {
 		/* add carbon at random place, and enable t scaling */
 		for(j=0;j<NR_ATOMS;j++) {
@@ -209,7 +201,7 @@ int main(int argc,char **argv) {
 	albe_mult_complete_params(&ap);
 
 	/* set (initial) dimensions of simulation volume */
-#ifdef ALBLE
+#ifdef ALBE
 	//set_dim(&md,8*ALBE_LC_SI,8*ALBE_LC_SI,8*ALBE_LC_SI,TRUE);
 	//set_dim(&md,8*ALBE_LC_C,8*ALBE_LC_C,8*ALBE_LC_C,TRUE);
 	set_dim(&md,8*ALBE_LC_SIC,8*ALBE_LC_SIC,8*ALBE_LC_SIC,TRUE);
@@ -223,7 +215,7 @@ int main(int argc,char **argv) {
 	set_pbc(&md,TRUE,TRUE,TRUE);
 
 	/* create the lattice / place atoms */
-#ifdef ALBLE
+#ifdef ALBE
 	//create_lattice(&md,DIAMOND,ALBE_LC_SI,SI,M_SI,
 	//create_lattice(&md,DIAMOND,ALBE_LC_C,C,M_C,
 #else
@@ -297,13 +289,13 @@ int main(int argc,char **argv) {
 	set_pressure(&md,BAR);
 
 	/* set amount of steps to skip before average calc */
-	set_mean_skip(&md,500);
+	set_avg_skip(&md,1000);
 
 	/* set p/t scaling */
 	//set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
 	//set_pt_scale(&md,P_SCALE_BERENDSEN,0.001,
 	//                 T_SCALE_BERENDSEN,100.0);
-	//set_pt_scale(&md,0,0,T_SCALE_DIRECT,1.0);
+	//set_pt_scale(&md,0,0,T_SCALE_dIRECT,1.0);
 	//set_pt_scale(&md,P_SCALE_BERENDSEN,0.001,0,0);
 	
 	/* initial thermal fluctuations of particles (in equilibrium) */
@@ -311,7 +303,7 @@ int main(int argc,char **argv) {
 
 	/* create the simulation schedule */
 	/* initial configuration */
-	moldyn_add_schedule(&md,1500,1.0);
+	moldyn_add_schedule(&md,10000,1.0);
 	//moldyn_add_schedule(&md,1000,1.0);
 	//moldyn_add_schedule(&md,1000,1.0);
 	//moldyn_add_schedule(&md,1000,1.0);
@@ -345,7 +337,7 @@ int main(int argc,char **argv) {
 	 * integration of newtons equations
 	 */
 	moldyn_integrate(&md);
-#ifdef DEBUG
+#ifdef dEBUG
 return 0;
 #endif