X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=7ab3dc92d979eadfec8a148d4757fa21fe3a6ab8;hb=785f05e0c0ddb57428dc71b0a3f7798673799871;hp=47ba5964cfc50a0a05a0efab3558c1909aa2136a;hpb=739b15653fb12151e0fafd3998c5d13a423aa754;p=physik%2Fposic.git diff --git a/sic.c b/sic.c index 47ba596..7ab3dc9 100644 --- a/sic.c +++ b/sic.c @@ -8,17 +8,18 @@ #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 main(int argc,char **argv) { + /* check argv */ + if(argc!=2) { + printf("[sic] error: arg1 (vis/log/save location) "); + printf("must be given!\n"); + return -1; + } + /* main moldyn structure */ t_moldyn md; @@ -27,27 +28,37 @@ int main(int argc,char **argv) { t_ho_params ho; t_tersoff_mult_params tp; - /* misc variables, mainly to initialize stuff */ - t_3dvec r,v; + /* 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 */ - //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); + 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); /* * 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; @@ -56,32 +67,104 @@ int main(int argc,char **argv) { ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI; ho.spring_constant=1; + /* + * 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); + /* cutoff radius */ - set_cutoff(&md,LC_SI); + printf("[sic] setting cutoff radius\n"); + set_cutoff(&md,TM_S_SI); + //set_cutoff(&md,2*LC_SI); /* set (initial) dimensions of simulation volume */ - set_dim(&md,10*LC_SI,10*LC_SI,10*LC_SI,TRUE); + printf("[sic] setting dimensions\n"); + set_dim(&md,5*LC_SI,5*LC_SI,5*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 */ - 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); + 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); + moldyn_bc_check(&md); + + /* testing configuration */ + //r.x=2.45/2; 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=-2.45/2; 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 */ - set_temperature(&md,0.0); + printf("[sic] setting temperature\n"); + //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 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, + // T_SCALE_BERENDSEN,100.0); - /* initial thermal fluctuations of particles */ - thermal_init(&md); + /* initial thermal fluctuations of particles (in equilibrium) */ + printf("[sic] thermal init\n"); + thermal_init(&md,TRUE); /* create the simulation schedule */ - moldyn_add_schedule(&md,10000,1.0e-15); + printf("[sic] adding schedule\n"); + moldyn_add_schedule(&md,30001,1.0); + + /* activate logging */ + printf("[sic] activate logging\n"); + moldyn_set_log_dir(&md,argv[1]); + moldyn_set_log(&md,LOG_TOTAL_ENERGY,200); + moldyn_set_log(&md,VISUAL_STEP,200); /* * let's do the actual md algorithm now @@ -89,12 +172,12 @@ int main(int argc,char **argv) { * integration of newtons equations */ + printf("[sic] integration start, go get a coffee ...\n"); moldyn_integrate(&md); /* close */ - link_cell_shutdown(&md); - + printf("[sic] shutdown\n"); moldyn_shutdown(&md); return 0;