added report system, still messing around with virial pressure

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index 5cfbb03..b5d4596 100644 (file)
--- a/sic.c
+++ b/sic.c
@@ -24,10 +24,8 @@ int hook(void *moldyn,void *hook_params) {
        if(md->schedule.count==1)
                set_pt_scale(md,0,0,0,0);
                
-       
        //set_temperature(md,md->t_ref-100.0);
 
-
        return 0;
 }
 
@@ -66,7 +64,7 @@ int main(int argc,char **argv) {
 
        /* cutoff radius */
        //set_cutoff(&md,TM_S_SI);
-       set_cutoff(&md,2*LC_SI);
+       set_cutoff(&md,2*LC_SI*0.5*sqrt(1.5));
 
        /*
         * potential parameters
@@ -115,16 +113,17 @@ int main(int argc,char **argv) {
        tersoff_mult_complete_params(&tp);
 
        /* set (initial) dimensions of simulation volume */
-       set_dim(&md,6*LC_SI,6*LC_SI,6*LC_SI,TRUE);
+       set_dim(&md,8*LC_SI*0.5*sqrt(1.5),8*LC_SI*0.5*sqrt(1.5),8*LC_SI*0.5*sqrt(1.5),TRUE);
 
        /* set periodic boundary conditions in all directions */
        set_pbc(&md,TRUE,TRUE,TRUE);
 
        /* create the lattice / place atoms */
-       create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
+       create_lattice(&md,FCC,LC_SI*0.5*sqrt(1.5),SI,M_SI,
+       //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,
-                      0,6,6,6);
+                      0,8,8,8);
        moldyn_bc_check(&md);
 
        /* testing configuration */
@@ -161,24 +160,26 @@ int main(int argc,char **argv) {
        /* set p/t scaling */
        //set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,
        //                 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,100.0,0,0);
        
        /* initial thermal fluctuations of particles (in equilibrium) */
        thermal_init(&md,TRUE);
 
        /* create the simulation schedule */
-       moldyn_add_schedule(&md,1001,3.0);
-       moldyn_add_schedule(&md,501,1.0);
-       moldyn_add_schedule(&md,501,1.0);
+       moldyn_add_schedule(&md,1001,1.0);
+       //moldyn_add_schedule(&md,501,1.0);
+       //moldyn_add_schedule(&md,501,1.0);
 
        /* schedule hook function */
-       moldyn_set_schedule_hook(&md,&hook,NULL);
+       //moldyn_set_schedule_hook(&md,&hook,NULL);
 
        /* activate logging */
        moldyn_set_log_dir(&md,argv[1]);
-       moldyn_set_log(&md,LOG_TOTAL_ENERGY,5);
-       moldyn_set_log(&md,VISUAL_STEP,50);
+       moldyn_set_report(&md,"Frank Zirkelbach","Test 1");
+       moldyn_set_log(&md,LOG_TOTAL_ENERGY,1);
+       moldyn_set_log(&md,VISUAL_STEP,10);
+       moldyn_set_log(&md,CREATE_REPORT,0);
 
        /*
         * let's do the actual md algorithm now