Merge branch 'leadoff'

[physik/posic.git] / TODO.txt

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+parcas
+******
+more DOUBLECHECKs with PARCAS !!!!
+
+  * E_kin
+  * x/y/z(t) of both
+  * video of hex -> 100db
+
+implement
+*********
+
+ - improve ins_m_atoms (merge to general ins_atoms function maybe)
+
+   * modified first: try rules to better distribute Si and C   ***
+   * general cleanup
+   * type 1 square, type 2 radius!
+
+ - clean up mdrun
+ - config sanity checks
+
+ - anneal -> from current to T with rate R
+
+ - check virial calc, where does the - come from?
+
+ - angular distribution
+ - structurfactoranalyze (see nordlund paper)
+
+ - filled atoms need atom attrib?!?!? or aattr pre prerun
+
+ - bond_analyze to dump xyz file of atoms
+
+ - improve diff calc
+
+ - pthreads:
+
+   * threads nur einmal oeffnen
+   * verteilung auf laufende threads
+
+ - potentials:
+   
+   * tersoff fast
+   * meam
+
+ - 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!)
+   * -> 3.31(36) ^ + inline v_calc
+
+   * -> 4.44 orig albe, lowmem, source c, arch opts
+
+   todo:
+    - listen ! estimate time
+    - more in fast (also think about -> 'type')
+    - inline
+
+simulation runs
+***************
+
+- start with small nuclei and amorphous surrounding
+- tctrl only in outer regions
+- only 1 atom per timestep
+- melting exps (both, anneal + interface method)
+- interstitials:
+  - sic ints (compare!)
+  - more interstitial combinations
+  - 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!
+