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
- 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!
* -> 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
- 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