X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=751cb066d10ea97e3b19334875ba1a9f031edb35;hb=a34e2dc3f17670f3b91d9b63a1d3a44832e4fc85;hp=73b2935d1633dd1e2de111cde4f4f4cc91892a35;hpb=a70de3dccbf0a01c39c2643818ec86c0b465caba;p=physik%2Fposic.git diff --git a/sic.c b/sic.c index 73b2935..751cb06 100644 --- a/sic.c +++ b/sic.c @@ -21,8 +21,15 @@ #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) { @@ -32,24 +39,45 @@ 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; - printf("\nschedule hook: "); + /* 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,10000,1.0); + return 0; + } - if(!(md->schedule.count%2)) { - /* add carbon at random place, and enable t scaling */ - for(j=0;jt-md->t_ref>TC) { + moldyn_add_schedule(md,100,1.0); + return 0; + } + + /* inject carbon atoms */ + printf("injecting another 10 carbon atoms ...\n"); + 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))*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;icount;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; } } @@ -57,15 +85,11 @@ int hook(void *moldyn,void *hook_params) { 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; } @@ -81,9 +105,10 @@ int main(int argc,char **argv) { /* main moldyn structure */ t_moldyn md; + /* hook parameter structure */ + t_hp hookparam; + /* potential parameters */ - t_lj_params lj; - t_ho_params ho; t_tersoff_mult_params tp; t_albe_mult_params ap; @@ -102,56 +127,36 @@ int main(int argc,char **argv) { set_int_alg(&md,MOLDYN_INTEGRATE_VERLET); /* choose potential */ - set_potential1b(&md,tersoff_mult_1bp); -#ifdef TERSOFF_ORIG - set_potential3b_j1(&md,tersoff_mult_2bp); - set_potential3b_k1(&md,tersoff_mult_3bp); - set_potential3b_j2(&md,tersoff_mult_post_2bp); -#elif ALBE - set_potential1b(&md,albe_mult_1bp); +#ifdef ALBE set_potential3b_j1(&md,albe_mult_3bp_j1); set_potential3b_k1(&md,albe_mult_3bp_k1); set_potential3b_j2(&md,albe_mult_3bp_j2); set_potential3b_k2(&md,albe_mult_3bp_k2); #else + set_potential1b(&md,tersoff_mult_1bp); set_potential3b_j1(&md,tersoff_mult_3bp_j1); set_potential3b_k1(&md,tersoff_mult_3bp_k1); set_potential3b_j2(&md,tersoff_mult_3bp_j2); set_potential3b_k2(&md,tersoff_mult_3bp_k2); #endif - //set_potential2b(&md,lennard_jones); - //set_potential2b(&md,harmonic_oscillator); #ifdef ALBE set_potential_params(&md,&ap); #else set_potential_params(&md,&tp); #endif - //set_potential_params(&md,&lj); - //set_potential_params(&md,&ho); /* cutoff radius */ +#ifdef ALBE set_cutoff(&md,ALBE_S_SI); - //set_cutoff(&md,TM_S_SI); - //set_cutoff(&md,LC_SI*sqrt(3.0)); - //set_cutoff(&md,2.0*LC_SI); +#else + set_cutoff(&md,TM_S_SI); +#endif /* * potential parameters */ - /* lennard jones */ - lj.sigma6=LJ_SIGMA_SI*LJ_SIGMA_SI*LJ_SIGMA_SI; - lj.sigma6*=lj.sigma6; - lj.sigma12=lj.sigma6*lj.sigma6; - lj.epsilon4=4.0*LJ_EPSILON_SI; - lj.uc=lj.epsilon4*(lj.sigma12/pow(md.cutoff,12.0)-lj.sigma6/pow(md.cutoff,6)); - - /* harmonic oscillator */ - ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI; - //ho.equilibrium_distance=LC_SI; - ho.spring_constant=LJ_EPSILON_SI; - /* * tersoff mult potential parameters for SiC */ @@ -217,37 +222,63 @@ int main(int argc,char **argv) { ap.r0_mixed=ALBE_R0_SIC; ap.lambda_m=ALBE_LAMBDA_SIC; ap.mu_m=ALBE_MU_SIC; + ap.gamma_m=ALBE_GAMMA_SIC; + ap.c_mixed=ALBE_C_SIC; + ap.d_mixed=ALBE_D_SIC; + ap.h_mixed=ALBE_H_SIC; albe_mult_complete_params(&ap); /* set (initial) dimensions of simulation volume */ - set_dim(&md,6*LC_SI,6*LC_SI,6*LC_SI,TRUE); - //set_dim(&md,6*LC_C,6*LC_C,6*LC_C,TRUE); - //set_dim(&md,6*TM_LC_3C_SIC,6*TM_LC_3C_SIC,6*TM_LC_3C_SIC,TRUE); +#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); +#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); +#endif /* set periodic boundary conditions in all directions */ set_pbc(&md,TRUE,TRUE,TRUE); /* create the lattice / place atoms */ - //create_lattice(&md,CUBIC,LC_SI,SI,M_SI, - //create_lattice(&md,FCC,LC_SI,SI,M_SI, - create_lattice(&md,DIAMOND,LC_SI,SI,M_SI, - //create_lattice(&md,DIAMOND,LC_C,C,M_C, +#ifdef ALBE + 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_2BP|ATOM_ATTR_HB, - 0,6,6,6,NULL); - // 1,6,6,6,NULL); - - /* create centered zinc blende lattice */ - //r.x=0.5*0.25*TM_LC_3C_SIC; r.y=r.x; r.z=r.x; - //create_lattice(&md,FCC,TM_LC_3C_SIC,SI,M_SI, - // ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB, - // 0,6,6,6,&r); - //r.x+=0.25*TM_LC_3C_SIC; r.y=r.x; r.z=r.x; - //create_lattice(&md,FCC,TM_LC_3C_SIC,C,M_C, - // ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB, - // 1,6,6,6,&r); + 0,20,20,20,NULL); + // 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, + ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB, + 0,8,8,8,&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); +#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); + 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); +#endif + */ + /* check for right atom placing */ moldyn_bc_check(&md); /* testing configuration */ @@ -286,7 +317,11 @@ int main(int argc,char **argv) { set_temperature(&md,atof(argv[2])+273.0); set_pressure(&md,BAR); + /* set amount of steps to skip before average calc */ + 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_pt_scale(&md,0,0,T_SCALE_DIRECT,1.0); @@ -296,18 +331,21 @@ int main(int argc,char **argv) { thermal_init(&md,TRUE); /* create the simulation schedule */ - /* initial configuration */ - moldyn_add_schedule(&md,100,1.0); + 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); /* adding atoms */ //for(inject=0;inject