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  1. Jul 23, 2017
  2. Jul 21, 2017
  3. Jul 05, 2017
  4. Jun 28, 2017
  5. Jun 26, 2017
  6. Jun 25, 2017
  7. Jun 24, 2017
  8. Jun 20, 2017
  9. Jun 19, 2017
    • carlocamilloni's avatar
      changes · 2cc901e8
      carlocamilloni authored
      [makedoc]
      2cc901e8
    • 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
    • Giovanni Bussi's avatar
      Merge branch 'v2.3' into v2.4 · 2c651ae0
      Giovanni Bussi authored
      2c651ae0
    • Giovanni Bussi's avatar
      Fixed regtests · 6f4452a9
      Giovanni Bussi authored
      These tests were marked as needing matheval incorrectly
      6f4452a9
    • carlocamilloni's avatar
      Merge branch 'v2.3' into v2.4 · 2c1be001
      carlocamilloni authored
      2c1be001
    • carlocamilloni's avatar
      Committor: fix example · 9b9a753f
      carlocamilloni authored
      [makedoc]
      9b9a753f
  10. Jun 15, 2017
    • Giovanni Bussi's avatar
      Merge branch 'v2.3' into v2.4 · 98065cdd
      Giovanni Bussi authored
      98065cdd
    • Giovanni Bussi's avatar
      Further fix · dedd968a
      Giovanni Bussi authored
      After d669afb2 there was still
      a fix in EffectiveEnergyDrift.cpp when a domain had zero atoms.
      
      This could affect real calculations, so I think this fix should be
      backported to v2.3
      
      Fixes #246
      
      (cherry picked from commit 97d7c422)
      dedd968a
    • Giovanni Bussi's avatar
      Fix #246 · 1172a0b4
      Giovanni Bussi authored
      There was a bug in driver with --debug-pd when, unluckily, the
      last domain had by chance zero atoms
      
      (cherry picked from commit d669afb2)
      1172a0b4
    • Giovanni Bussi's avatar
      Further fix · 97d7c422
      Giovanni Bussi authored
      After d669afb2 there was still
      a fix in EffectiveEnergyDrift.cpp when a domain had zero atoms.
      
      This could affect real calculations, so I think this fix should be
      backported to v2.3
      
      Fixes #246
      97d7c422
    • Giovanni Bussi's avatar
      Fix #246 · d669afb2
      Giovanni Bussi authored
      There was a bug in driver with --debug-pd when, unluckily, the
      last domain had by chance zero atoms
      d669afb2
  11. Jun 14, 2017
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