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prepared another way of carbon injection
author
hackbard
<hackbard@sage.physik.uni-augsburg.de>
Tue, 17 Jul 2007 15:24:51 +0000
(17:24 +0200)
committer
hackbard
<hackbard@sage.physik.uni-augsburg.de>
Tue, 17 Jul 2007 15:24:51 +0000
(17:24 +0200)
sic.c
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diff --git
a/sic.c
b/sic.c
index
751cb06
..
6dc0027
100644
(file)
--- a/
sic.c
+++ b/
sic.c
@@
-21,16
+21,17
@@
#include "potentials/tersoff.h"
#endif
#include "potentials/tersoff.h"
#endif
-#define INJECT 160
-#define NR_ATOMS 10
+#define INJECT 1600
+#define NR_ATOMS 1
+#define R_C 2.0
+#define T_C 10.0
+#define LCNT 20
typedef struct s_hp {
int a_count; /* atom count */
u8 quit; /* quit mark */
} t_hp;
typedef struct s_hp {
int a_count; /* atom count */
u8 quit; /* quit mark */
} t_hp;
-#define TC 50
-
int hook(void *moldyn,void *hook_params) {
t_moldyn *md;
int hook(void *moldyn,void *hook_params) {
t_moldyn *md;
@@
-55,30
+56,36
@@
int hook(void *moldyn,void *hook_params) {
/* last schedule add if there is enough carbon inside */
if(hp->a_count==(INJECT*NR_ATOMS)) {
hp->quit=1;
/* last schedule add if there is enough carbon inside */
if(hp->a_count==(INJECT*NR_ATOMS)) {
hp->quit=1;
- moldyn_add_schedule(md,
10
000,1.0);
+ moldyn_add_schedule(md,
5
000,1.0);
return 0;
}
/* more relaxing time for too high temperatures */
return 0;
}
/* more relaxing time for too high temperatures */
- if(md->t-md->t_ref>TC) {
- moldyn_add_schedule(md,10
0
,1.0);
+ if(md->t-md->t_ref>T
_
C) {
+ moldyn_add_schedule(md,10,1.0);
return 0;
}
/* inject carbon atoms */
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) {
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)*md->dim.x*0.37;
+ r.y=(rand_get_double(&(md->random))-0.5)*md->dim.y*0.37;
+ r.z=(rand_get_double(&(md->random))-0.5)*md->dim.z*0.37;
+ /* 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);
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;
}
}
v.x=0; v.y=0; v.z=0;
@@
-89,7
+96,7
@@
int hook(void *moldyn,void *hook_params) {
hp->a_count+=NR_ATOMS;
/* add schedule for simulating injected atoms ;) */
hp->a_count+=NR_ATOMS;
/* add schedule for simulating injected atoms ;) */
- moldyn_add_schedule(md,10
0
,1.0);
+ moldyn_add_schedule(md,10,1.0);
return 0;
}
return 0;
}
@@
-231,13
+238,13
@@
int main(int argc,char **argv) {
/* set (initial) dimensions of simulation volume */
#ifdef ALBE
/* 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,
LCNT*ALBE_LC_SI,LCNT*ALBE_LC_SI,LCNT
*ALBE_LC_SI,TRUE);
+ //set_dim(&md,
LCNT*ALBE_LC_C,LCNT*ALBE_LC_C,LCNT
*ALBE_LC_C,TRUE);
+ //set_dim(&md,
LCNT*ALBE_LC_SIC,LCNT*ALBE_LC_SIC,LCNT
*ALBE_LC_SIC,TRUE);
#else
#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,
LCNT*LC_SI,LCNT*LC_SI,LCNT
*LC_SI,TRUE);
+ //set_dim(&md,
LCNT*LC_C,LCNT*LC_C,LCNT
*LC_C,TRUE);
+ set_dim(&md,
LCNT*TM_LC_SIC,LCNT*TM_LC_SIC,LCNT
*TM_LC_SIC,TRUE);
#endif
/* set periodic boundary conditions in all directions */
#endif
/* set periodic boundary conditions in all directions */
@@
-252,8
+259,8
@@
int main(int argc,char **argv) {
#endif
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
// ATOM_ATTR_2BP|ATOM_ATTR_HB,
#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,
LCNT,LCNT,LCNT
,NULL);
+ // 1,
LCNT,LCNT,LCNT
,NULL);
/* create zinkblende structure */
/*
/* create zinkblende structure */
/*
@@
-261,20
+268,20
@@
int main(int argc,char **argv) {
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,
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,
LCNT,LCNT,LCNT
,&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,
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,
LCNT,LCNT,LCNT
,&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,
#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,
LCNT,LCNT,LCNT
,&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,
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,
LCNT,LCNT,LCNT
,&r);
#endif
*/
#endif
*/
@@
-318,7
+325,7
@@
int main(int argc,char **argv) {
set_pressure(&md,BAR);
/* set amount of steps to skip before average calc */
set_pressure(&md,BAR);
/* set amount of steps to skip before average calc */
- set_avg_skip(&md,
5
00);
+ set_avg_skip(&md,
10
00);
/* set p/t scaling */
//set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
/* set p/t scaling */
//set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);