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  1. Jan 11, 2019
  2. Mar 12, 2018
  3. Nov 15, 2017
    • carlocamilloni's avatar
      PlumedMain: · b4f11844
      carlocamilloni authored
      - added some info in the error message of the parser
      - std::string everywhere
      b4f11844
  4. Oct 11, 2017
    • Giovanni Bussi's avatar
      changed ApiVersion · 5f116da7
      Giovanni Bussi authored
      Api version incremented for consistency, even though there was
      no change in between v2.3 and v2.4
      5f116da7
  5. Jul 23, 2017
  6. Jun 19, 2017
    • Giovanni's avatar
      Fix 241 (#248) · 5952dbec
      Giovanni authored
      * speed up of sharing and applying in plumed core
      the main differences are:
      - new member of class atoms to track unique local atoms (i.e. all the atoms needed by plumed action in a domain)
      - positions are retrieved only for unique local atoms
      - forces are zeroed only for unique local aotms
      - forces are applied only for unique local atoms
      in a system of 200K atoms on 4 mpi rank with plumed using only 4 atoms the
      sharing and applyign time improves by 2 order of magnitudes
      
      * removed leftover printf
      
      * core: make it a bit faster also without domain decomposition
      
      * astyle
      
      * fix-241: unique atoms are update only if:
      - particle decomposition has been updated
      - domain decomposition has been updated
      - replica-exchange step
      - neighbour lists have been updated
      overall this should make the sharing code even faster
      
      * actionAtomistic have now a list of local atoms that is updated on:
      - neighbour list step
      - update of the pd/dd list
      this allow to simplify the loop for the generation of global local list of unique atoms
      
      * atoms: small tweaks
      
      * fix: reallocate memory less often
      
      * fix: for the scalar case there is no need to generate the list of unique atoms
      
      * style
      
      * few comments
      5952dbec
  7. Jun 08, 2017
  8. Jun 06, 2017
  9. May 11, 2017
  10. Apr 25, 2017
  11. Apr 21, 2017
  12. Mar 05, 2017
  13. Feb 28, 2017
  14. Feb 27, 2017
  15. Feb 23, 2017
  16. Feb 22, 2017
  17. Feb 14, 2017
  18. Jan 30, 2017
  19. Jan 29, 2017
  20. Jan 26, 2017
  21. Jan 10, 2017
  22. Oct 06, 2016
  23. Jul 28, 2016
    • Giovanni Bussi's avatar
      Renamed temporary files. · 6c856fa9
      Giovanni Bussi authored
      These are the files generated automatically with the cmd
      dictionaries. I renamed them to inc which is a more standard
      extension for include files.
      6c856fa9
  24. Jun 21, 2016
  25. Jun 13, 2016
  26. May 13, 2016
  27. May 04, 2016
  28. Apr 04, 2016
    • Giovanni Bussi's avatar
      Made plumed tolerate noEOL only in input · 606a0121
      Giovanni Bussi authored
      No EOL at the end of the file is only tolerated in input file
      (e.g. plumed.dat) and not in other files (including HILLS files).
      
      Indeed, when using multiple walkers, it is possible that transiently
      the HILLS file from other walkers have incomplete lines.
      With this fix, those lines are ignored and read at the next iteration.
      
      This fixes #190
      606a0121
  29. Mar 09, 2016
  30. Feb 26, 2016
  31. Feb 01, 2016
  32. Jan 29, 2016
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