X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=7855cc2e38eb81ab935c2bbd38c1746b10e2e52a;hb=0d2926a23ea7bbf7654da88770c827ad041357a5;hp=751cb066d10ea97e3b19334875ba1a9f031edb35;hpb=a34e2dc3f17670f3b91d9b63a1d3a44832e4fc85;p=physik%2Fposic.git diff --git a/sic.c b/sic.c index 751cb06..7855cc2 100644 --- a/sic.c +++ b/sic.c @@ -21,16 +21,42 @@ #include "potentials/tersoff.h" #endif -#define INJECT 160 -#define NR_ATOMS 10 +//#define INJECT 800 +#define INJECT 1 +#define NR_ATOMS 1 +#define R_C 1.5 +#define T_C 5.0 +//#define INJ_LENX (1*ALBE_LC_SIC) +//#define INJ_LENY (1*ALBE_LC_SIC) +//#define INJ_LENZ (1*ALBE_LC_SIC) +#define INJ_LENX (1*ALBE_LC_SI) +#define INJ_LENY (1*ALBE_LC_SI) +#define INJ_LENZ (1*ALBE_LC_SI) +#define INJ_TYPE_SILICON +//#define INJ_TYPE_CARBON +#define INJ_OFFSET (ALBE_LC_SI/8.0) +#define RELAX_S 20 + +#define LCNTX 5 +#define LCNTY 5 +#define LCNTZ 5 +#define PRERUN 10 +#define POSTRUN 2000 + +#define R_TITLE "Silicon self-interstitial" +#define LOG_E 10 +#define LOG_T 10 +#define LOG_P 10 +#define LOG_S 100 +#define LOG_V 20 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; @@ -55,41 +81,54 @@ 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,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,RELAX_S,1.0); return 0; } /* inject carbon atoms */ - printf("injecting another 10 carbon atoms ...\n"); + printf("injecting another %d atoms ... (-> %d / %d)\n", + NR_ATOMS,hp->a_count+NR_ATOMS,INJECT*NR_ATOMS); for(j=0;jrandom))*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;icount;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(da_count+=NR_ATOMS; /* add schedule for simulating injected atoms ;) */ - moldyn_add_schedule(md,100,1.0); + moldyn_add_schedule(md,RELAX_S,1.0); return 0; } @@ -97,10 +136,10 @@ 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; @@ -112,9 +151,6 @@ 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)); @@ -149,8 +185,10 @@ 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 /* @@ -231,13 +269,13 @@ int main(int argc,char **argv) { /* 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,LCNTY*LC_SI,LCNTZ*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 */ @@ -248,12 +286,12 @@ int main(int argc,char **argv) { 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, + create_lattice(&md,DIAMOND,LC_SI,SI,M_SI, #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 */ /* @@ -261,20 +299,20 @@ 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, - 0,8,8,8,&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 */ @@ -318,7 +356,7 @@ int main(int argc,char **argv) { 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); @@ -331,30 +369,22 @@ 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