From f4490b685cfd6a1542560f7c8d0da1da26ee2703 Mon Sep 17 00:00:00 2001 From: hackbard Date: Wed, 10 Sep 2008 22:25:21 +0200 Subject: [PATCH] todo init --- TODO.txt | 79 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 79 insertions(+) create mode 100644 TODO.txt diff --git a/TODO.txt b/TODO.txt new file mode 100644 index 0000000..bf6f4ad --- /dev/null +++ b/TODO.txt @@ -0,0 +1,79 @@ +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! + -- 2.39.2