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 #define TRUE 1
  18 #define FALSE 0
  19
  20 int main(int argc,char **argv) {
  21
  22         /* main moldyn structure */
  23         t_moldyn md;
  24
  25         /* potential parameters */
  26         t_lj_params lj;
  27         t_ho_params ho;
  28         t_tersoff_mult_params tp;
  29
  30         /* misc variables, mainly to initialize stuff */
  31         t_3dvec r,v;
  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,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
  84         /* set temperature */
  85         printf("[sic] setting temperature\n");
  86         set_temperature(&md,0.0);
  87
  88         /* initial thermal fluctuations of particles */
  89         printf("[sic] thermal init\n");
  90         thermal_init(&md);
  91
  92         /* create the simulation schedule */
  93         printf("[sic] adding schedule\n");
  94         moldyn_add_schedule(&md,1000,1.0e-15);
  95
  96         /* activate logging */
  97         printf("[sic] activate logging\n");
  98         moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",100);
  99         moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",50);
 100
 101         /*
 102          * let's do the actual md algorithm now
 103          *
 104          * integration of newtons equations
 105          */
 106
 107         printf("[sic] integration start, go get a coffee ...\n");
 108         moldyn_integrate(&md);
 109
 110         /* close */
 111
 112         printf("[sic] shutdown\n");
 113         moldyn_shutdown(&md);
 114
 115         return 0;
 116 }
 117