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++) {
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);
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
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) */
/* 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);
* integration of newtons equations
*/
moldyn_integrate(&md);
-#ifdef DEBUG
+#ifdef dEBUG
return 0;
#endif