/* potential parameters */
t_lj_params lj;
t_ho_params ho;
- t_tersoff_mult_params tp;
+ //t_tersoff_mult_params tp;
/* misc variables, mainly to initialize stuff */
t_3dvec r,v;
+ /* temperature */
+ double t;
+
/* 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_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;
ho.spring_constant=1;
/* cutoff radius */
- set_cutoff(&md,LC_SI);
+ printf("[sic] setting cutoff radius\n");
+ set_cutoff(&md,5*LC_SI);
/* set (initial) dimensions of simulation volume */
+ printf("[sic] setting dimensions\n");
set_dim(&md,10*LC_SI,10*LC_SI,10*LC_SI,TRUE);
+ printf("%.15f <---\n",md.vis.dim.x);
/* 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");
memset(&v,0,sizeof(t_3dvec));
r.y=0;
r.z=0;
add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
/* set temperature */
+ printf("[sic] setting temperature\n");
set_temperature(&md,0.0);
/* initial thermal fluctuations of particles */
+ printf("[sic] thermal init\n");
thermal_init(&md);
/* create the simulation schedule */
+ printf("[sic] adding schedule\n");
moldyn_add_schedule(&md,10000,1.0e-15);
+ /* activate logging */
+ printf("[sic] activate logging\n");
+ moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",100);
+ moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",100);
+
/*
* 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 */
- link_cell_shutdown(&md);
-
+ printf("[sic] shutdown\n");
moldyn_shutdown(&md);
return 0;