3 more DOUBLECHECKs with PARCAS !!!!
7 * video of hex -> 100db
12 - improve ins_m_atoms (merge to general ins_atoms function maybe)
14 * modified first: try rules to better distribute Si and C ***
16 * type 1 square, type 2 radius!
19 - config sanity checks
21 - anneal -> from current to T with rate R
23 - check virial calc, where does the - come from?
25 - angular distribution
26 - structurfactoranalyze (see nordlund paper)
28 - filled atoms need atom attrib?!?!? or aattr pre prerun
30 - bond_analyze to dump xyz file of atoms
36 * threads nur einmal oeffnen
37 * verteilung auf laufende threads
47 * -> 6.16 (albe_potential_force_calc) unoptimized
48 * -> 7.05 first variable optimization
49 * -> 5.53 2nd variable mod (moving out of blocks)
50 * -> 5.12 source c files (orig albe) /wo float-store (otherwise 9.x)
51 * -> 5.00 source c, fpu_set() (orig albe)
52 * -> 5.04 source c, fpu_set() (albe fast) (same w -finline-functions)
53 * -> 4.55 source c, fpu(), albe orig, fast-math ;)
54 * -> 4.12 source c, fpu(), albe fast
55 * -> 4.06 source c, fpu(), albe fast, arch opts
56 * -> 3.54 ^ + c,d,h,gamma opts
57 * -> 3.50 ^ + static lists
58 * -> 3.37 source c, albe f, arch opts, c,d,h,gamma
59 + lowmem lists (test for bigger + atoms!)
60 * -> 3.31(36) ^ + inline v_calc
62 * -> 4.44 orig albe, lowmem, source c, arch opts
65 - listen ! estimate time
66 - more in fast (also think about -> 'type')
72 - start with small nuclei and amorphous surrounding
73 - tctrl only in outer regions
74 - only 1 atom per timestep
75 - melting exps (both, anneal + interface method)
78 - more interstitial combinations
79 - characterize interstitials by PCF, then inc temperature
84 - ab initio / dft itself (find good docs)
85 - checkout abinit in the same time
86 - checkout thight binding
87 - of course md theory!