1 interstitial simulations
2 ************************
4 DOUBLECHECK with PARCAS !!!!
6 - visualize md.movie (converter tool - maybe good!)
12 - improve ins_m_atoms (merge to general ins_atoms function maybe)
14 - introduce/improve fill command (multiple fills)
16 - check virial calc, where does the - come from?
18 - angular distribution
19 - structfactoranalyze (see nordlund paper)
21 - filled atoms need atom attrib?!?!? or aattr pre prerun
23 - bond_analyze to dump xyz file of atoms
25 - make it parallel! (mpi/openmp) <- email to ralfu (asap)
26 * openmp: doch auf verlet listen (pointer problem!)
31 * -> 6.16 (albe_potential_force_calc) unoptimized
32 * -> 7.05 first variable optimization
33 * -> 5.53 2nd variable mod (moving out of blocks)
34 * -> 5.12 source c files (orig albe) /wo float-store (otherwise 9.x)
35 * -> 5.00 source c, fpu_set() (orig albe)
36 * -> 5.04 source c, fpu_set() (albe fast) (same w -finline-functions)
37 * -> 4.55 source c, fpu(), albe orig, fast-math ;)
38 * -> 4.12 source c, fpu(), albe fast
39 * -> 4.06 source c, fpu(), albe fast, arch opts
40 * -> 3.54 ^ + c,d,h,gamma opts
41 * -> 3.50 ^ + static lists
42 * -> 3.37 source c, albe f, arch opts, c,d,h,gamma
43 + lowmem lists (test for bigger + atoms!)
46 - listen ! estimate time
47 - more in fast (also think about -> 'type')
48 - algo! (though i don't believe!)
50 - openmp (num_thread copies of neighbour_i)
51 + pthreads (simultaneously!)
56 - cryst simulations: reasonable pctrl?
57 - even higher temperatures
58 - tctrl only in outer regions
59 - cryst of molten area with cryst area next to it
60 - only 1 atom per timestep
62 - different sized SiC prec in Si (4:5! diff temperatures)
63 - more interstitial combinations
64 - melting exps (both, anneal + interface method)
65 - characterize interstitials by PCF, then inc temperature
70 - ab initio / dft itself (find good docs)
71 - checkout abinit in the same time
72 - checkout thight binding
73 - of course md theory!