/* 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);
/* cutoff radius */
printf("[sic] setting cutoff radius\n");
- set_cutoff(&md,LC_SI);
+ 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");
/* create the simulation schedule */
printf("[sic] adding schedule\n");
- moldyn_add_schedule(&md,1000,1.0e-15);
+ 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",50);
+ moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",100);
/*
* let's do the actual md algorithm now