X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=5f2a8db98637c8388e15a7682b45570651168943;hb=20409ee0c545235c9246edde2d3cda5de0ddabde;hp=f8e6ce1cb367b75535deaf676c1fab10b5c45a6b;hpb=e2c5d8b0eb4ce6faeb48830634eef522dbdb52b0;p=physik%2Fposic.git diff --git a/sic.c b/sic.c index f8e6ce1..5f2a8db 100644 --- a/sic.c +++ b/sic.c @@ -22,7 +22,15 @@ #endif #define INJECT 1 -#define NR_ATOMS 4 +#define NR_ATOMS 1 +#define R_C 2.0 +#define T_C 10.0 +#define LCNT 2 + +typedef struct s_hp { + int a_count; /* atom count */ + u8 quit; /* quit mark */ +} t_hp; int hook(void *moldyn,void *hook_params) { @@ -32,38 +40,63 @@ int hook(void *moldyn,void *hook_params) { unsigned char run; int i,j; t_atom *atom; + t_hp *hp; md=moldyn; + hp=hook_params; + + /* quit */ + if(hp->quit) + return 0; + + /* switch on t scaling */ + if(md->schedule.count==0) + set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0); + + /* last schedule add if there is enough carbon inside */ + if(hp->a_count==(INJECT*NR_ATOMS)) { + hp->quit=1; + moldyn_add_schedule(md,5000,1.0); + return 0; + } + + /* more relaxing time for too high temperatures */ + if(md->t-md->t_ref>T_C) { + moldyn_add_schedule(md,10,1.0); + return 0; + } - if(!(md->schedule.count%2)) { - /* add carbon at random place, and enable t scaling */ - for(j=0;j %d / %d)\n", + NR_ATOMS,hp->a_count+NR_ATOMS,INJECT*NR_ATOMS); + for(j=0;jrandom))*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))-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;icount;i++) { atom=&(md->atom[i]); v3_sub(&dist,&(atom->r),&r); d=v3_absolute_square(&dist); - if(d>TM_R_C) - run=0; + /* reject coordinates */ + if(da_count+=NR_ATOMS; + + /* add schedule for simulating injected atoms ;) */ + moldyn_add_schedule(md,10,1.0); return 0; } @@ -79,6 +112,9 @@ int main(int argc,char **argv) { /* main moldyn structure */ t_moldyn md; + /* hook parameter structure */ + t_hp hookparam; + /* potential parameters */ t_tersoff_mult_params tp; t_albe_mult_params ap; @@ -202,13 +238,13 @@ int main(int argc,char **argv) { /* 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,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 - //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 */ @@ -216,38 +252,38 @@ int main(int argc,char **argv) { /* 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 - // 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, - // 0,8,8,8,NULL); - // 1,8,8,8,NULL); + 0,LCNT,LCNT,LCNT,NULL); + // 1,LCNT,LCNT,LCNT,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, 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, - 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, - 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, - 1,8,8,8,&r); + 1,LCNT,LCNT,LCNT,&r); #endif - /**/ + */ /* check for right atom placing */ moldyn_bc_check(&md); @@ -289,21 +325,20 @@ int main(int argc,char **argv) { set_pressure(&md,BAR); /* set amount of steps to skip before average calc */ - set_mean_skip(&md,1000); + 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) */ 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); @@ -311,15 +346,13 @@ int main(int argc,char **argv) { //moldyn_add_schedule(&md,1000,1.0); /* adding atoms */ //for(inject=0;inject