1 interstitial simulations
2 ************************
4 - more DOUBLECHECKs with PARCAS !!!!
9 - improve ins_m_atoms (merge to general ins_atoms function maybe)
11 * modified first: try rules to better distribute Si and C ***
13 * type 1 square, type 2 radius!
16 - config sanity checks
17 - introduce/improve fill command (multiple fills)
19 - anneal -> from current to T with rate R
21 - check virial calc, where does the - come from?
23 - angular distribution
24 - structurfactoranalyze (see nordlund paper)
26 - filled atoms need atom attrib?!?!? or aattr pre prerun
28 - bond_analyze to dump xyz file of atoms
34 * threads nur einmal oeffnen
35 * verteilung auf laufende threads
40 * modifief tersoff/albe ***
41 * stillinger weber ***
48 * -> 6.16 (albe_potential_force_calc) unoptimized
49 * -> 7.05 first variable optimization
50 * -> 5.53 2nd variable mod (moving out of blocks)
51 * -> 5.12 source c files (orig albe) /wo float-store (otherwise 9.x)
52 * -> 5.00 source c, fpu_set() (orig albe)
53 * -> 5.04 source c, fpu_set() (albe fast) (same w -finline-functions)
54 * -> 4.55 source c, fpu(), albe orig, fast-math ;)
55 * -> 4.12 source c, fpu(), albe fast
56 * -> 4.06 source c, fpu(), albe fast, arch opts
57 * -> 3.54 ^ + c,d,h,gamma opts
58 * -> 3.50 ^ + static lists
59 * -> 3.37 source c, albe f, arch opts, c,d,h,gamma
60 + lowmem lists (test for bigger + atoms!)
61 * -> 3.31(36) ^ + inline v_calc
63 * -> 4.44 orig albe, lowmem, source c, arch opts
66 - listen ! estimate time
67 - more in fast (also think about -> 'type')
68 - algo! (though i don't believe!)
70 - openmp (num_thread copies of neighbour_i)
71 + pthreads (simultaneously!)
76 - cryst simulations: reasonable pctrl?
77 - even higher temperatures
78 - tctrl only in outer regions
79 - only 1 atom per timestep
81 - different sized SiC prec in Si (4:5! diff temperatures) ***
82 - melting exps (both, anneal + interface method)
84 - more interstitial combinations
85 - characterize interstitials by PCF, then inc temperature
90 - ab initio / dft itself (find good docs)
91 - checkout abinit in the same time
92 - checkout thight binding
93 - of course md theory!