From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Wed, 10 Sep 2008 20:25:21 +0000 (+0200)
Subject: todo init
X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=f4490b685cfd6a1542560f7c8d0da1da26ee2703;p=physik%2Fposic.git

todo init
---

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!
+