projects
/
physik
/
posic.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
runtime schedule adding and injection of c atoms
[physik/posic.git]
/
sic.c
diff --git
a/sic.c
b/sic.c
index
5bdfeea
..
751cb06
100644
(file)
--- a/
sic.c
+++ b/
sic.c
@@
-21,8
+21,15
@@
#include "potentials/tersoff.h"
#endif
#include "potentials/tersoff.h"
#endif
-#define INJECT 1
-#define NR_ATOMS 4
+#define INJECT 160
+#define NR_ATOMS 10
+
+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) {
int hook(void *moldyn,void *hook_params) {
@@
-32,30
+39,45
@@
int hook(void *moldyn,void *hook_params) {
unsigned char run;
int i,j;
t_atom *atom;
unsigned char run;
int i,j;
t_atom *atom;
+ t_hp *hp;
md=moldyn;
md=moldyn;
+ hp=hook_params;
-// vortrag
-set_temperature(moldyn,(4-md->schedule.count)*1000.0);
-
set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0)
;
+ /* quit */
+ if(hp->quit)
+
return 0
;
-return 0;
+ /* switch on t scaling */
+ if(md->schedule.count==0)
+ set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0);
- printf("\nschedule hook: ");
+ /* 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);
+ return 0;
+ }
+
+ /* more relaxing time for too high temperatures */
+ if(md->t-md->t_ref>TC) {
+ moldyn_add_schedule(md,100,1.0);
+ return 0;
+ }
- if(!(md->schedule.count%2)) {
- /* add carbon at random place, and enable t scaling */
-
for(j=0;j<NR_ATOMS;j++) {
+ /* inject carbon atoms */
+ printf("injecting another 10 carbon atoms ...\n");
+ for(j=0;j<NR_ATOMS;j++) {
run=1;
while(run) {
run=1;
while(run) {
- r.x=rand_get_double(&(md->random))*md->dim.x;
- r.y=rand_get_double(&(md->random))*md->dim.y;
- r.z=rand_get_double(&(md->random))*md->dim.z;
+ 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
;
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>
TM_R_C
)
+ if(d>
1.0
)
run=0;
}
}
run=0;
}
}
@@
-63,15
+85,11
@@
return 0;
add_atom(md,C,M_C,1,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
&r,&v);
add_atom(md,C,M_C,1,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
&r,&v);
- }
- printf("adding atoms & enable t scaling\n");
- set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0);
- }
- else {
- /* disable t scaling */
- printf("disabling t scaling\n");
- set_pt_scale(md,0,0,0,0);
}
}
+ hp->a_count+=NR_ATOMS;
+
+ /* add schedule for simulating injected atoms ;) */
+ moldyn_add_schedule(md,100,1.0);
return 0;
}
return 0;
}
@@
-87,6
+105,9
@@
int main(int argc,char **argv) {
/* main moldyn structure */
t_moldyn md;
/* main moldyn structure */
t_moldyn md;
+ /* hook parameter structure */
+ t_hp hookparam;
+
/* potential parameters */
t_tersoff_mult_params tp;
t_albe_mult_params ap;
/* potential parameters */
t_tersoff_mult_params tp;
t_albe_mult_params ap;
@@
-210,9
+231,9
@@
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,8*ALBE_LC_SI,8*ALBE_LC_SI,8
*ALBE_LC_SI,TRUE);
+
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_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,8*ALBE_LC_SIC,8*ALBE_LC_SIC,8*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);
#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);
@@
-224,18
+245,18
@@
int main(int argc,char **argv) {
/* create the lattice / place atoms */
#ifdef ALBE
/* create the lattice / place atoms */
#ifdef ALBE
-
//
create_lattice(&md,DIAMOND,ALBE_LC_SI,SI,M_SI,
+ create_lattice(&md,DIAMOND,ALBE_LC_SI,SI,M_SI,
//create_lattice(&md,DIAMOND,ALBE_LC_C,C,M_C,
#else
//create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
#endif
//create_lattice(&md,DIAMOND,ALBE_LC_C,C,M_C,
#else
//create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
#endif
-
//
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+ ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
// ATOM_ATTR_2BP|ATOM_ATTR_HB,
// ATOM_ATTR_2BP|ATOM_ATTR_HB,
-
// 0,8,8,8
,NULL);
+
0,20,20,20
,NULL);
// 1,8,8,8,NULL);
/* create zinkblende structure */
// 1,8,8,8,NULL);
/* create zinkblende structure */
- /*
*/
+ /*
#ifdef ALBE
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,
#ifdef ALBE
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,
@@
-255,7
+276,7
@@
int main(int argc,char **argv) {
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
1,8,8,8,&r);
#endif
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
1,8,8,8,&r);
#endif
-
/*
*/
+ */
/* check for right atom placing */
moldyn_bc_check(&md);
/* check for right atom placing */
moldyn_bc_check(&md);
@@
-297,21
+318,20
@@
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_
mean
_skip(&md,500);
+ set_
avg
_skip(&md,500);
/* 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 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_
d
IRECT,1.0);
+ //set_pt_scale(&md,0,0,T_SCALE_
D
IRECT,1.0);
//set_pt_scale(&md,P_SCALE_BERENDSEN,0.001,0,0);
/* initial thermal fluctuations of particles (in equilibrium) */
thermal_init(&md,TRUE);
/* create the simulation schedule */
//set_pt_scale(&md,P_SCALE_BERENDSEN,0.001,0,0);
/* initial thermal fluctuations of particles (in equilibrium) */
thermal_init(&md,TRUE);
/* create the simulation schedule */
- /* initial configuration */
- 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);
//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);
@@
-319,15
+339,13
@@
int main(int argc,char **argv) {
//moldyn_add_schedule(&md,1000,1.0);
/* adding atoms */
//for(inject=0;inject<INJECT;inject++) {
//moldyn_add_schedule(&md,1000,1.0);
/* adding atoms */
//for(inject=0;inject<INJECT;inject++) {
- // /* injecting atom and run with enabled t scaling */
- // moldyn_add_schedule(&md,900,1.0);
- // /* continue running with disabled t scaling */
- // moldyn_add_schedule(&md,1100,1.0);
+ // /* injecting atoms */
+ // moldyn_add_schedule(&md,10,1.0);
//}
//}
-
/* schedule hook function */
/* schedule hook function */
- moldyn_set_schedule_hook(&md,&hook,NULL);
+ memset(&hookparam,0,sizeof(t_hp));
+ moldyn_set_schedule_hook(&md,&hook,&hookparam);
/* activate logging */
moldyn_set_log_dir(&md,argv[1]);
/* activate logging */
moldyn_set_log_dir(&md,argv[1]);