projects
/
physik
/
posic.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
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
************************
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)
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)
- 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
- check virial calc, where does the - come from?
- angular distribution
@@
-25,8
+29,18
@@
implement
- improve diff calc
- 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!
- 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!)
* -> 3.50 ^ + 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
todo:
- listen ! estimate time
@@
-61,7
+78,7
@@
simulation runs
- tctrl only in outer regions
- only 1 atom per timestep
- EXTENDED C-C cutoff
- 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
- melting exps (both, anneal + interface method)
- interstitials:
- more interstitial combinations