interstitial simulations
************************

  DOUBLECHECK with PARCAS !!!!

  - visualize md.movie (converter tool - maybe good!)
  - more checking ...

implement
*********

 - improve ins_m_atoms (merge to general ins_atoms function maybe)
 - clean up mdrun
 - introduce/improve fill command (multiple fills)

 - check virial calc, where does the - come from?

 - angular distribution
 - structfactoranalyze (see nordlund paper)

 - filled atoms need atom attrib?!?!? or aattr pre prerun

 - bond_analyze to dump xyz file of atoms

 - make it parallel! (mpi/openmp) <- email to ralfu (asap)
   * openmp: doch auf verlet listen (pointer problem!)

 - optimize code!

   * 6.56
   * -> 6.16 (albe_potential_force_calc) unoptimized
   * -> 7.05 first variable optimization
   * -> 5.53 2nd variable mod (moving out of blocks)
   * -> 5.12 source c files (orig albe) /wo float-store (otherwise 9.x)
   * -> 5.00 source c, fpu_set() (orig albe)
   * -> 5.04 source c, fpu_set() (albe fast) (same w -finline-functions)
   * -> 4.55 source c, fpu(), albe orig, fast-math ;)
   * -> 4.12 source c, fpu(), albe fast
   * -> 4.06 source c, fpu(), albe fast, arch opts
   * -> 3.54 ^ + c,d,h,gamma opts
   * -> 3.50 ^ + static lists
   * -> 3.37 source c, albe f, arch opts, c,d,h,gamma
             + lowmem lists (test for bigger + atoms!)

   todo:
    - listen ! estimate time
    - more in fast (also think about -> 'type')
    - algo! (though i don't believe!)
    - inline
    - openmp (num_thread copies of neighbour_i)
      + pthreads (simultaneously!)

simulation runs
***************

- cryst simulations: reasonable pctrl?
- even higher temperatures
- tctrl only in outer regions
- cryst of molten area with cryst area next to it
- only 1 atom per timestep
- EXTENDED C-C cutoff
- different sized SiC prec in Si (4:5! diff temperatures)
- more interstitial combinations
- melting exps (both, anneal + interface method)
- characterize interstitials by PCF, then inc temperature

learn
*****

- ab initio / dft itself (find good docs)
- checkout abinit in the same time
- checkout thight binding
- of course md theory!

write
*****

- results >> thesis!