sic.c

   1 /*
   2  * sic.c - investigation of the sic precipitation process of silicon carbide
   3  *
   4  * author: Frank Zirkelbach <frank.zirkelbach@physik.uni-augsburg.de>
   5  *
   6  */
   7
   8 #include <math.h>
   9
  10 #include "moldyn.h"
  11 #include "math/math.h"
  12 #include "init/init.h"
  13 #include "visual/visual.h"
  14
  15 #include "posic.h"
  16
  17 int main(int argc,char **argv) {
  18
  19         /* main moldyn structure */
  20         t_moldyn md;
  21
  22         /* potential parameters */
  23         t_lj_params lj;
  24         t_ho_params ho;
  25         t_tersoff_mult_params tp;
  26
  27         /* misc variables, mainly to initialize stuff */
  28         t_3dvec r,v;
  29
  30         /* temperature */
  31         double t;
  32
  33         /* initialize moldyn */
  34         printf("[sic] moldyn init\n");
  35         moldyn_init(&md,argc,argv);
  36
  37         /* choose integration algorithm */
  38         printf("[sic] setting integration algorithm\n");
  39         set_int_alg(&md,MOLDYN_INTEGRATE_VERLET);
  40
  41         /* choose potential */
  42         printf("[sic] selecting potential\n");
  43         //set_potential1b(&md,tersoff_mult_1bp,&tp);
  44         //set_potential2b(&md,tersoff_mult_2bp,&tp);
  45         //set_potential3b(&md,tersoff_mult_3bp,&tp);
  46         set_potential2b(&md,lennard_jones,&lj);
  47
  48         /*
  49          * potential parameters
  50          */
  51
  52         /* lennard jones */
  53         lj.sigma6=LJ_SIGMA_SI*LJ_SIGMA_SI*LJ_SIGMA_SI;
  54         lj.sigma6*=lj.sigma6;
  55         lj.sigma12=lj.sigma6*lj.sigma6;
  56         lj.epsilon4=4.0*LJ_EPSILON_SI;
  57
  58         /* harmonic oscillator */
  59         ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
  60         ho.spring_constant=1;
  61
  62         /* cutoff radius */
  63         printf("[sic] setting cutoff radius\n");
  64         set_cutoff(&md,5*LC_SI);
  65
  66         /* set (initial) dimensions of simulation volume */
  67         printf("[sic] setting dimensions\n");
  68         set_dim(&md,10*LC_SI,10*LC_SI,10*LC_SI,TRUE);
  69
  70         /* set periodic boundary conditions in all directions */
  71         printf("[sic] setting periodic boundary conditions\n");
  72         set_pbc(&md,TRUE,TRUE,TRUE);
  73
  74         /* create the lattice / place atoms */
  75         printf("[sic] creating atoms\n");
  76         //memset(&v,0,sizeof(t_3dvec));
  77         //r.y=0;
  78         //r.z=0;
  79         //r.x=0.23*sqrt(3.0)*LC_SI/2.0;
  80         //add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
  81         //r.x=-r.x;
  82         //add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
  83         create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,ATOM_ATTR_2BP,0,10,10,10);
  84
  85         /* set temperature */
  86         printf("[sic] setting temperature\n");
  87         set_temperature(&md,0.0);
  88
  89         /* initial thermal fluctuations of particles */
  90         printf("[sic] thermal init\n");
  91         thermal_init(&md);
  92
  93         /* create the simulation schedule */
  94         printf("[sic] adding schedule\n");
  95         moldyn_add_schedule(&md,10000,1.0e-15);
  96
  97         /* activate logging */
  98         printf("[sic] activate logging\n");
  99         moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",100);
 100         moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",100);
 101
 102         /*
 103          * let's do the actual md algorithm now
 104          *
 105          * integration of newtons equations
 106          */
 107
 108         printf("[sic] integration start, go get a coffee ...\n");
 109         moldyn_integrate(&md);
 110
 111         /* close */
 112
 113         printf("[sic] shutdown\n");
 114         moldyn_shutdown(&md);
 115
 116         return 0;
 117 }
 118