From: hackbard Date: Thu, 12 Jul 2007 19:07:20 +0000 (+0000) Subject: runtime schedule adding and injection of c atoms X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=a34e2dc3f17670f3b91d9b63a1d3a44832e4fc85;p=physik%2Fposic.git runtime schedule adding and injection of c atoms --- diff --git a/sic.c b/sic.c index ba7de3d..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) { @@ -32,22 +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; + + /* 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; + } + + /* 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;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; } } @@ -55,15 +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; } @@ -79,6 +105,9 @@ 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; @@ -202,9 +231,9 @@ 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,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,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); @@ -216,18 +245,18 @@ 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); + 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, @@ -247,7 +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 - /**/ + */ /* check for right atom placing */ moldyn_bc_check(&md); @@ -289,21 +318,20 @@ 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,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); + //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 +339,13 @@ int main(int argc,char **argv) { //moldyn_add_schedule(&md,1000,1.0); /* adding atoms */ //for(inject=0;inject