cleaned partial lattice create + added defect feature, adabted md code +

[physik/posic.git] / TODO.txt

diff --git a/TODO.txt b/TODO.txt
index 570ee54..8712c9d 100644 (file)
--- a/TODO.txt
+++ b/TODO.txt
@@ -1,19 +1,23 @@
 interstitial simulations
 ************************
 
-  DOUBLECHECK with PARCAS !!!!
-
-  - visualize md.movie (converter tool - maybe good!)
-  - more checking ...
+-  more DOUBLECHECKs with PARCAS !!!!
 
 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
  - introduce/improve fill command (multiple fills)
 
+ - anneal -> from current to T with rate R
+
  - check virial calc, where does the - come from?
 
  - angular distribution
@@ -25,8 +29,18 @@ implement
 
  - improve diff calc
 
- - make it parallel! (mpi/openmp) <- email to ralfu (asap)
-   * openmp: doch auf verlet listen (pointer problem!)
+ - pthreads:
+
+   * threads nur einmal oeffnen
+   * verteilung auf laufende threads
+
+ - potentials:
+   
+   * tersoff fast                      ***
+   * modifief tersoff/albe             ***
+   * stillinger weber                  ***
+   * eam
+   * edip
 
  - optimize code!
 
@@ -44,6 +58,9 @@ implement
    * -> 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
@@ -61,7 +78,7 @@ simulation runs
 - tctrl only in outer regions
 - only 1 atom per timestep
 - EXTENDED C-C cutoff
-- different sized SiC prec in Si (4:5! diff temperatures)
+- different sized SiC prec in Si (4:5! diff temperatures)      ***
 - melting exps (both, anneal + interface method)
 - interstitials:
   - more interstitial combinations