X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=a890270fede20f6080fec30a8f3f9b63af997c16;hb=9f6af2cd82a72451741b68ca333f94c6c1d2eec5;hp=47ba5964cfc50a0a05a0efab3558c1909aa2136a;hpb=739b15653fb12151e0fafd3998c5d13a423aa754;p=physik%2Fposic.git diff --git a/sic.c b/sic.c index 47ba596..a890270 100644 --- a/sic.c +++ b/sic.c @@ -8,17 +8,29 @@ #include #include "moldyn.h" -#include "math/math.h" -#include "init/init.h" -#include "visual/visual.h" #include "posic.h" -#define TRUE 1 -#define FALSE 0 +int hook(void *moldyn,void *hook_params) { + + t_moldyn *md; + + md=moldyn; + + /* decrease temperature in every hook */ + 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; @@ -27,7 +39,7 @@ int main(int argc,char **argv) { t_ho_params ho; t_tersoff_mult_params tp; - /* misc variables, mainly to initialize stuff */ + /* testing location & velocity vector */ t_3dvec r,v; /* initialize moldyn */ @@ -37,64 +49,142 @@ int main(int argc,char **argv) { set_int_alg(&md,MOLDYN_INTEGRATE_VERLET); /* choose potential */ - //set_potential(&md,MOLDYN_1BP,tersoff_mult_1bp,&tp); - //set_potential(&md,MOLDYN_2BP,tersoff_mult_2bp,&tp); - //set_potential(&md,MOLDYN_3BP,tersoff_mult_3bp,&tp); - set_potential(&md,MOLDYN_2BP,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); /* * potential parameters */ /* lennard jones */ - lj.sigma6=LJ_SIGMA_SI*LJ_SIGMA_SI*LJ_SIGMA; + 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.spring_constant=1; + ho.spring_constant=.1; - /* cutoff radius */ - set_cutoff(&md,LC_SI); + /* + * tersoff mult potential parameters for SiC + */ + tp.S[0]=TM_S_SI; + tp.R[0]=TM_R_SI; + tp.A[0]=TM_A_SI; + tp.B[0]=TM_B_SI; + tp.lambda[0]=TM_LAMBDA_SI; + tp.mu[0]=TM_MU_SI; + tp.beta[0]=TM_BETA_SI; + tp.n[0]=TM_N_SI; + tp.c[0]=TM_C_SI; + tp.d[0]=TM_D_SI; + tp.h[0]=TM_H_SI; + + tp.S[1]=TM_S_C; + tp.R[1]=TM_R_C; + tp.A[1]=TM_A_C; + tp.B[1]=TM_B_C; + tp.lambda[1]=TM_LAMBDA_C; + tp.mu[1]=TM_MU_C; + tp.beta[1]=TM_BETA_C; + tp.n[1]=TM_N_C; + tp.c[1]=TM_C_C; + tp.d[1]=TM_D_C; + tp.h[1]=TM_H_C; + + tp.chi=TM_CHI_SIC; + + tersoff_mult_complete_params(&tp); /* set (initial) dimensions of simulation volume */ - 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 */ set_pbc(&md,TRUE,TRUE,TRUE); /* create the lattice / place atoms */ - memset(&v,0,sizeof(t_3dvec)); - r.y=0; - r.z=0; - r.x=0.23*sqrt(3.0)*LC_SI/2.0; - add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v); - r.x=-r.x; - add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v); + 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=0.28*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); + + /* setting a nearest neighbour distance for the moldyn checks */ + set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */ /* set temperature */ - set_temperature(&md,0.0); + //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(&md,atof(argv[2])+273.0); + + /* set pressure */ + set_pressure(&md,ATM); + + /* set p/t scaling */ + //set_pt_scale(&md,P_SCALE_BERENDSEN,100.0, + // 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); - /* initial thermal fluctuations of particles */ - thermal_init(&md); + /* initial thermal fluctuations of particles (in equilibrium) */ + thermal_init(&md,TRUE); /* create the simulation schedule */ - moldyn_add_schedule(&md,10000,1.0e-15); + moldyn_add_schedule(&md,100,1.0); + moldyn_add_schedule(&md,100,1.0); + moldyn_add_schedule(&md,100,1.0); + moldyn_add_schedule(&md,100,1.0); + moldyn_add_schedule(&md,100,1.0); + moldyn_add_schedule(&md,100,1.0); + moldyn_add_schedule(&md,100,1.0); + moldyn_add_schedule(&md,100,1.0); + + /* schedule hook function */ + moldyn_set_schedule_hook(&md,&hook,NULL); + + /* activate logging */ + moldyn_set_log_dir(&md,argv[1]); + moldyn_set_log(&md,LOG_TOTAL_ENERGY,1); + moldyn_set_log(&md,VISUAL_STEP,10); /* * let's do the actual md algorithm now * * integration of newtons equations */ - moldyn_integrate(&md); /* close */ - - link_cell_shutdown(&md); - moldyn_shutdown(&md); return 0;