average calc moved, more fscking virial testing

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index 30de328..ba7de3d 100644 (file)
--- 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