X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=682d89ee6fcd46d96b1cb341b6c4b8d708a61a85;hb=ea612b88a0588b8f46fafaebf3b37fb46c83c0cf;hp=e2e86262627b76a91ee3d243e01435e5f0ca6824;hpb=15b4727e1137600f8f46af027aefd2b5c7a56420;p=physik%2Fposic.git diff --git a/sic.c b/sic.c index e2e8626..682d89e 100644 --- a/sic.c +++ b/sic.c @@ -8,9 +8,62 @@ #include #include "moldyn.h" - #include "posic.h" +/* potential */ +#include "potentials/harmonic_oscillator.h" +#include "potentials/lennard_jones.h" +#include "potentials/tersoff.h" + +#define INJECT 20 +#define NR_ATOMS 20 + +int hook(void *moldyn,void *hook_params) { + + t_moldyn *md; + t_3dvec r,v,dist; + double d; + unsigned char run; + int i,j; + t_atom *atom; + + md=moldyn; + + printf("\nschedule hook: "); + + 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; + 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; + } + } + v.x=0; v.y=0; v.z=0; + 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); + } + + return 0; +} + int main(int argc,char **argv) { /* check argv */ @@ -27,36 +80,35 @@ int main(int argc,char **argv) { t_ho_params ho; t_tersoff_mult_params tp; - /* misc parameters */ - double tau; + /* atom injection counter */ + int inject; /* testing location & velocity vector */ t_3dvec r,v; - - /* values */ - tau=1.0e-15; /* delta t = 1 fs */ + memset(&r,0,sizeof(t_3dvec)); + memset(&v,0,sizeof(t_3dvec)); /* initialize moldyn */ - printf("[sic] moldyn init\n"); moldyn_init(&md,argc,argv); /* choose integration algorithm */ - printf("[sic] setting integration algorithm\n"); set_int_alg(&md,MOLDYN_INTEGRATE_VERLET); /* choose potential */ - printf("[sic] selecting potential\n"); - //set_potential1b(&md,tersoff_mult_1bp,&tp); - //set_potential2b(&md,tersoff_mult_2bp,&tp); - //set_potential2b_post(&md,tersoff_mult_post_2bp,&tp); - //set_potential3b(&md,tersoff_mult_3bp,&tp); - set_potential2b(&md,lennard_jones,&lj); - //set_potential2b(&md,harmonic_oscillator,&ho); + set_potential1b(&md,tersoff_mult_1bp); + set_potential2b(&md,tersoff_mult_2bp); + set_potential2b_post(&md,tersoff_mult_post_2bp); + set_potential3b(&md,tersoff_mult_3bp); + //set_potential2b(&md,lennard_jones); + //set_potential2b(&md,harmonic_oscillator); + set_potential_params(&md,&tp); + //set_potential_params(&md,&lj); + //set_potential_params(&md,&ho); /* cutoff radius */ - printf("[sic] setting cutoff radius\n"); - //set_cutoff(&md,TM_S_SI); - set_cutoff(&md,3*LC_SI); + set_cutoff(&md,TM_S_SI); + //set_cutoff(&md,LC_SI*sqrt(3.0)); + //set_cutoff(&md,2.0*LC_SI); /* * potential parameters @@ -71,7 +123,8 @@ int main(int argc,char **argv) { /* harmonic oscillator */ ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI; - ho.spring_constant=.1; + //ho.equilibrium_distance=LC_SI; + ho.spring_constant=LJ_EPSILON_SI; /* * tersoff mult potential parameters for SiC @@ -105,24 +158,23 @@ int main(int argc,char **argv) { tersoff_mult_complete_params(&tp); /* set (initial) dimensions of simulation volume */ - printf("[sic] setting dimensions\n"); - set_dim(&md,10*LC_SI,10*LC_SI,10*LC_SI,TRUE); + set_dim(&md,6*LC_SI,6*LC_SI,6*LC_SI,TRUE); /* set periodic boundary conditions in all directions */ - printf("[sic] setting periodic boundary conditions\n"); set_pbc(&md,TRUE,TRUE,TRUE); /* create the lattice / place atoms */ - printf("[sic] creating atoms\n"); + //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, - // ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB, - ATOM_ATTR_2BP|ATOM_ATTR_HB, - 0,10,10,10); + ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB, + // ATOM_ATTR_2BP|ATOM_ATTR_HB, + 0,6,6,6); moldyn_bc_check(&md); /* testing configuration */ - //r.x=0.28*sqrt(3)*LC_SI/2; v.x=0; - //r.x=1.75*LC_SI; v.x=-0.01; + //r.x=0.27*sqrt(3.0)*LC_SI/2.0; v.x=0; + //r.x=(TM_S_SI+TM_R_SI)/4.0; v.x=0; //r.y=0; v.y=0; //r.z=0; v.z=0; //add_atom(&md,SI,M_SI,0, @@ -136,56 +188,59 @@ int main(int argc,char **argv) { // ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB, // ATOM_ATTR_2BP|ATOM_ATTR_HB, // &r,&v); + //r.x=0; v.x=0; + //r.y=0; v.y=0; + //r.z=sin(M_PI*60.0/180.0)*(TM_S_SI+TM_R_SI)/4.0; v.z=0; + //add_atom(&md,SI,M_SI,0, + // ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB, + // ATOM_ATTR_2BP|ATOM_ATTR_HB, + // &r,&v); - /* setting a nearest neighbour distance for the moldyn checks */ - set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */ - - /* set temperature */ - printf("[sic] setting temperature -> %f\n",273+atof(argv[2])); - //set_temperature(&md,273.0+1410.0); - //set_temperature(&md,273.0+450.0); - //set_temperature(&md,273.0); - //set_temperature(&md,1.0); - //set_temperature(&md,0.0); + /* set temperature & pressure */ set_temperature(&md,atof(argv[2])+273.0); - - /* set pressure */ - printf("[sic] setting pressure\n"); set_pressure(&md,ATM); /* set p/t scaling */ - printf("[sic] set p/t scaling\n"); - //set_pt_scale(&md,P_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_BERENDSEN,100.0); - //set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,0,0); + //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) */ - printf("[sic] thermal init\n"); thermal_init(&md,TRUE); /* create the simulation schedule */ - printf("[sic] adding schedule\n"); - moldyn_add_schedule(&md,10001,1.0); + /* initial configuration */ + moldyn_add_schedule(&md,500,1.0); + /* adding atoms */ + for(inject=0;inject