#include "potentials/tersoff.h"
#endif
-#define INJECT 160
+#define INJECT 800
#define NR_ATOMS 10
+#define R_C 1.5
+#define T_C 10.0
+#define INJ_LENX (10*ALBE_LC_SIC)
+#define INJ_LENY (10*ALBE_LC_SIC)
+#define INJ_LENZ (10*ALBE_LC_SIC)
+#define INJ_OFFSET (ALBE_LC_SI/8.0)
+
+#define LCNTX 50
+#define LCNTY 50
+#define LCNTZ 50
+#define PRERUN 1000
+#define POSTRUN 10000
+
+#define R_TITLE "Insertion of 8000 carbon atoms in silicon"
+#define LOG_E 10
+#define LOG_T 10
+#define LOG_P 10
+#define LOG_S 100
+#define LOG_V 100
typedef struct s_hp {
int a_count; /* atom count */
u8 quit; /* quit mark */
+ int argc; /* arg count */
+ char **argv; /* args */
} t_hp;
-#define TC 50
-
int hook(void *moldyn,void *hook_params) {
t_moldyn *md;
/* last schedule add if there is enough carbon inside */
if(hp->a_count==(INJECT*NR_ATOMS)) {
hp->quit=1;
- moldyn_add_schedule(md,10000,1.0);
+ moldyn_add_schedule(md,POSTRUN,1.0);
return 0;
}
/* more relaxing time for too high temperatures */
- if(md->t-md->t_ref>TC) {
- moldyn_add_schedule(md,100,1.0);
+ if(md->t-md->t_ref>T_C) {
+ moldyn_add_schedule(md,10,1.0);
return 0;
}
/* inject carbon atoms */
- printf("injecting another 10 carbon atoms ...\n");
+ printf("injecting another %d carbon atoms ...(-> %d / %d)\n",
+ NR_ATOMS,hp->a_count+NR_ATOMS,INJECT*NR_ATOMS);
for(j=0;j<NR_ATOMS;j++) {
run=1;
while(run) {
- r.x=rand_get_double(&(md->random))*md->dim.x*0.37;
- r.y=rand_get_double(&(md->random))*md->dim.y*0.37;
- r.z=rand_get_double(&(md->random))*md->dim.z*0.37;
+ r.x=(rand_get_double(&(md->random))-0.5)*INJ_LENX;
+ r.x+=INJ_OFFSET;
+ r.y=(rand_get_double(&(md->random))-0.5)*INJ_LENY;
+ r.y+=INJ_OFFSET;
+ r.z=(rand_get_double(&(md->random))-0.5)*INJ_LENZ;
+ r.z+=INJ_OFFSET;
+ /* assume valid coordinates */
+ run=0;
for(i=0;i<md->count;i++) {
atom=&(md->atom[i]);
v3_sub(&dist,&(atom->r),&r);
d=v3_absolute_square(&dist);
- if(d>1.0)
- run=0;
+ /* reject coordinates */
+ if(d<R_C) {
+ run=1;
+ break;
+ }
}
}
v.x=0; v.y=0; v.z=0;
- add_atom(md,C,M_C,1,
+ //add_atom(md,C,M_C,1,
+ add_atom(md,SI,M_SI,1,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
&r,&v);
}
hp->a_count+=NR_ATOMS;
/* add schedule for simulating injected atoms ;) */
- moldyn_add_schedule(md,100,1.0);
+ moldyn_add_schedule(md,10,1.0);
return 0;
}
int main(int argc,char **argv) {
/* check argv */
- if(argc!=3) {
- printf("[sic] usage: %s <logdir> <temperatur>\n",argv[0]);
- return -1;
- }
+ //if(argc!=3) {
+ // printf("[sic] usage: %s <logdir> <temperatur>\n",argv[0]);
+ // return -1;
+ //}
/* main moldyn structure */
t_moldyn md;
t_tersoff_mult_params tp;
t_albe_mult_params ap;
- /* atom injection counter */
- int inject;
-
/* testing location & velocity vector */
t_3dvec r,v;
memset(&r,0,sizeof(t_3dvec));
/* cutoff radius */
#ifdef ALBE
set_cutoff(&md,ALBE_S_SI);
+ //set_cutoff(&md,ALBE_S_C);
#else
set_cutoff(&md,TM_S_SI);
+ //set_cutoff(&md,TM_S_C);
#endif
/*
/* set (initial) dimensions of simulation volume */
#ifdef ALBE
- set_dim(&md,20*ALBE_LC_SI,20*ALBE_LC_SI,20*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_dim(&md,LCNTX*ALBE_LC_SI,LCNTY*ALBE_LC_SI,LCNTZ*ALBE_LC_SI,TRUE);
+ //set_dim(&md,LCNTX*ALBE_LC_C,LCNTY*ALBE_LC_C,LCNTZ*ALBE_LC_C,TRUE);
+ //set_dim(&md,LCNTX*ALBE_LC_SIC,LCNTY*ALBE_LC_SIC,LCNTZ*ALBE_LC_SIC,TRUE);
#else
- //set_dim(&md,8*LC_SI,8*LC_SI,8*LC_SI,TRUE);
- //set_dim(&md,8*LC_C,8*LC_C,8*LC_C,TRUE);
- set_dim(&md,8*TM_LC_SIC,8*TM_LC_SIC,8*TM_LC_SIC,TRUE);
+ set_dim(&md,LCNTX*LC_SI,LCNT*LC_SI,LCNT*LC_SI,TRUE);
+ //set_dim(&md,LCNTX*LC_C,LCNTY*LC_C,LCNTZ*LC_C,TRUE);
+ //set_dim(&md,LCNTX*TM_LC_SIC,LCNTY*TM_LC_SIC,LCNTZ*TM_LC_SIC,TRUE);
#endif
/* set periodic boundary conditions in all directions */
#endif
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
// ATOM_ATTR_2BP|ATOM_ATTR_HB,
- 0,20,20,20,NULL);
- // 1,8,8,8,NULL);
+ 0,LCNTX,LCNTY,LCNTZ,NULL);
+ // 1,LCNTX,LCNTY,LCNTZ,NULL);
/* create zinkblende structure */
/*
r.x=0.5*0.25*ALBE_LC_SIC; r.y=r.x; r.z=r.x;
create_lattice(&md,FCC,ALBE_LC_SIC,SI,M_SI,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
- 0,8,8,8,&r);
+ 0,LCNTX,LCNTY,LCNTZ,&r);
r.x+=0.25*ALBE_LC_SIC; r.y=r.x; r.z=r.x;
create_lattice(&md,FCC,ALBE_LC_SIC,C,M_C,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
- 1,8,8,8,&r);
+ 1,LCNTX,LCNTY,LCNTZ,&r);
#else
r.x=0.5*0.25*TM_LC_SIC; r.y=r.x; r.z=r.x;
create_lattice(&md,FCC,TM_LC_SIC,SI,M_SI,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
- 0,8,8,8,&r);
+ 0,LCNTX,LCNTY,LCNTZ,&r);
r.x+=0.25*TM_LC_SIC; r.y=r.x; r.z=r.x;
create_lattice(&md,FCC,TM_LC_SIC,C,M_C,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
- 1,8,8,8,&r);
+ 1,LCNTX,LCNTY,LCNTZ,&r);
#endif
*/
set_pressure(&md,BAR);
/* set amount of steps to skip before average calc */
- set_avg_skip(&md,500);
+ set_avg_skip(&md,(8.0/10.0*PRERUN));
/* set p/t scaling */
//set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
thermal_init(&md,TRUE);
/* create the simulation schedule */
- moldyn_add_schedule(&md,1000,1.0);
- //moldyn_add_schedule(&md,1000,1.0);
- //moldyn_add_schedule(&md,1000,1.0);
- //moldyn_add_schedule(&md,1000,1.0);
- //moldyn_add_schedule(&md,1000,1.0);
- //moldyn_add_schedule(&md,1000,1.0);
- /* adding atoms */
- //for(inject=0;inject<INJECT;inject++) {
- // /* injecting atoms */
- // moldyn_add_schedule(&md,10,1.0);
- //}
+ moldyn_add_schedule(&md,PRERUN,1.0);
/* schedule hook function */
memset(&hookparam,0,sizeof(t_hp));
+ hookparam.argc=argc;
+ hookparam.argv=argv;
moldyn_set_schedule_hook(&md,&hook,&hookparam);
/* activate logging */
moldyn_set_log_dir(&md,argv[1]);
- moldyn_set_report(&md,"Frank Zirkelbach","Test 1");
- moldyn_set_log(&md,LOG_TOTAL_ENERGY,1);
- moldyn_set_log(&md,LOG_TEMPERATURE,1);
- moldyn_set_log(&md,LOG_PRESSURE,1);
- moldyn_set_log(&md,VISUAL_STEP,100);
- moldyn_set_log(&md,SAVE_STEP,100);
+ moldyn_set_report(&md,"Frank Zirkelbach",R_TITLE);
+ moldyn_set_log(&md,LOG_TOTAL_ENERGY,LOG_E);
+ moldyn_set_log(&md,LOG_TEMPERATURE,LOG_T);
+ moldyn_set_log(&md,LOG_PRESSURE,LOG_P);
+ moldyn_set_log(&md,VISUAL_STEP,LOG_V);
+ moldyn_set_log(&md,SAVE_STEP,LOG_S);
moldyn_set_log(&md,CREATE_REPORT,0);
/*
projects / physik / posic.git / blobdiff