X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=749600f58b6fe1371b5cc1ac1aa6049e23e7b364;hb=684bf7c398cdfa98549b0c7a1fa37e6dc5b35bea;hp=6dc00274419ea5eb5e333bcae3e780e2e0651f4f;hpb=5db010c4414a56e61298c7a42c7b7ca7ca46d40e;p=physik%2Fposic.git diff --git a/sic.c b/sic.c index 6dc0027..749600f 100644 --- a/sic.c +++ b/sic.c @@ -21,15 +21,33 @@ #include "potentials/tersoff.h" #endif -#define INJECT 1600 -#define NR_ATOMS 1 -#define R_C 2.0 +#define INJECT 800 +#define NR_ATOMS 10 +#define R_C 1.5 #define T_C 10.0 -#define LCNT 20 +#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; int hook(void *moldyn,void *hook_params) { @@ -56,7 +74,7 @@ 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; - moldyn_add_schedule(md,5000,1.0); + moldyn_add_schedule(md,POSTRUN,1.0); return 0; } @@ -72,9 +90,12 @@ int hook(void *moldyn,void *hook_params) { for(j=0;jrandom))-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; + 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;icount;i++) { @@ -89,7 +110,8 @@ int hook(void *moldyn,void *hook_params) { } } 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); } @@ -104,10 +126,10 @@ int hook(void *moldyn,void *hook_params) { int main(int argc,char **argv) { /* check argv */ - if(argc!=3) { - printf("[sic] usage: %s \n",argv[0]); - return -1; - } + //if(argc!=3) { + // printf("[sic] usage: %s \n",argv[0]); + // return -1; + //} /* main moldyn structure */ t_moldyn md; @@ -119,9 +141,6 @@ int main(int argc,char **argv) { 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)); @@ -156,8 +175,10 @@ int main(int argc,char **argv) { /* 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 /* @@ -238,13 +259,13 @@ int main(int argc,char **argv) { /* set (initial) dimensions of simulation volume */ #ifdef ALBE - 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); + 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,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); + 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 */ @@ -259,8 +280,8 @@ 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, - 0,LCNT,LCNT,LCNT,NULL); - // 1,LCNT,LCNT,LCNT,NULL); + 0,LCNTX,LCNTY,LCNTZ,NULL); + // 1,LCNTX,LCNTY,LCNTZ,NULL); /* create zinkblende structure */ /* @@ -268,20 +289,20 @@ 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, - 0,LCNT,LCNT,LCNT,&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,LCNT,LCNT,LCNT,&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,LCNT,LCNT,LCNT,&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,LCNT,LCNT,LCNT,&r); + 1,LCNTX,LCNTY,LCNTZ,&r); #endif */ @@ -325,7 +346,7 @@ int main(int argc,char **argv) { set_pressure(&md,BAR); /* set amount of steps to skip before average calc */ - set_avg_skip(&md,1000); + set_avg_skip(&md,(8.0/10.0*PRERUN)); /* set p/t scaling */ //set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0); @@ -338,30 +359,22 @@ int main(int argc,char **argv) { 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