X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=f97ffe872b2938523f5dc1259f56cd240643a270;hb=cb177e7c208a85b45d77b09fcada23b62d0248b5;hp=0d3b79802010a03284162f6a0ffb4c1c678c8076;hpb=bb3e6f4ab3dfea9083e0d5b7d403ee6197f4041d;p=physik%2Fposic.git diff --git a/sic.c b/sic.c index 0d3b798..f97ffe8 100644 --- a/sic.c +++ b/sic.c @@ -8,13 +8,35 @@ #include #include "moldyn.h" -#include "math/math.h" -#include "init/init.h" -#include "visual/visual.h" #include "posic.h" +int hook(void *moldyn,void *hook_params) { + + t_moldyn *md; + + md=moldyn; + + /* switch to direct scaling in first hook */ + if(md->schedule.count==0) + set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0); + /* switch off temp scaling in second hook */ + if(md->schedule.count==1) + set_pt_scale(md,0,0,0,0); + + //set_temperature(md,md->t_ref-100.0); + + return 0; +} + int main(int argc,char **argv) { + + /* check argv */ + if(argc!=3) { + printf("[sic] usage: %s \n",argv[0]); + return -1; + } + /* main moldyn structure */ t_moldyn md; @@ -23,30 +45,27 @@ int main(int argc,char **argv) { t_ho_params ho; t_tersoff_mult_params tp; - /* misc parameters */ - double tau; - /* testing location & velocity vector */ t_3dvec r,v; - /* values */ - tau=1.0e-15; /* delta t = 1 fs */ - /* 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_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); + + /* cutoff radius */ + //set_cutoff(&md,TM_S_SI); + //set_cutoff(&md,2*LC_SI*0.5*sqrt(1.5)); + set_cutoff(&md,2.0*LC_SI); /* * potential parameters @@ -57,10 +76,12 @@ int main(int argc,char **argv) { 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.spring_constant=1; + //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 @@ -93,72 +114,74 @@ int main(int argc,char **argv) { tersoff_mult_complete_params(&tp); - /* cutoff radius */ - printf("[sic] setting cutoff radius\n"); - set_cutoff(&md,TM_S_SI); - //set_cutoff(&md,2*LC_SI); - /* set (initial) dimensions of simulation volume */ - printf("[sic] setting dimensions\n"); - set_dim(&md,5*LC_SI,5*LC_SI,5*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,DIAMOND,LC_SI,SI,M_SI, - ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB, - 0,5,5,5); + //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, + 0,6,6,6); + moldyn_bc_check(&md); /* testing configuration */ - //r.x=-0.55*0.25*sqrt(3.0)*LC_SI; v.x=0; - //r.y=0; v.y=0; - //r.z=0; v.z=0; - //add_atom(&md,SI,M_SI,0,ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,&r,&v); - //r.x=+0.55*0.25*sqrt(3.0)*LC_SI; v.x=0; - //r.y=0; v.y=0; - //r.z=0; v.z=0; - //add_atom(&md,SI,M_SI,0,ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|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\n"); - //set_temperature(&md,273.0+450.0); - set_temperature(&md,0.0); + //r.x=0.28*sqrt(3)*LC_SI/2; v.x=0; + //r.x=1.75*LC_SI; v.x=-0.01; + //r.y=0; v.y=0; + //r.z=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); + //r.x=-r.x; v.x=-v.x; + //r.y=0; v.y=0; + //r.z=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); + + /* set temperature & pressure */ + set_temperature(&md,atof(argv[2])+273.0); + set_pressure(&md,ATM); /* set p/t scaling */ - printf("[sic] set p/t scaling\n"); - set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100*tau); + //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,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,100,1.0e-15); + moldyn_add_schedule(&md,101,1.0); + //moldyn_add_schedule(&md,501,1.0); + //moldyn_add_schedule(&md,501,1.0); + + /* schedule hook function */ + //moldyn_set_schedule_hook(&md,&hook,NULL); /* activate logging */ - printf("[sic] activate logging\n"); - moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",1); - moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",1); + moldyn_set_log_dir(&md,argv[1]); + moldyn_set_report(&md,"Frank Zirkelbach","Test 1"); + moldyn_set_log(&md,LOG_TOTAL_ENERGY,1); + moldyn_set_log(&md,VISUAL_STEP,1); + moldyn_set_log(&md,CREATE_REPORT,0); /* * let's do the actual md algorithm now * * integration of newtons equations */ - - printf("[sic] integration start, go get a coffee ...\n"); moldyn_integrate(&md); /* close */ - - printf("[sic] shutdown\n"); moldyn_shutdown(&md); return 0;