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WIP: MetaD NEIGHBOR list option to sum gaussians #639

Merged
merged 35 commits into from
Nov 19, 2020
Merged

WIP: MetaD NEIGHBOR list option to sum gaussians #639

merged 35 commits into from
Nov 19, 2020

Commits on Nov 8, 2020

  1. MetaD: this commits add the neighbor list option to sum hills 

    this can be usefull with many cvs where grids are either too memory consuming
and/or too slow. I was playing with this idea with OPES and it actually works
pretty well. The neighbor list update at the moment is only openMP parallelised.
this commits add also the openMP parallelisation to the cycle over the gaussians
    @carlocamilloni
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  2. MetaD: some fixes for the OMP implementation

    @carlocamilloni
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  3. MetaD NL, not use mpi for the neighbor list update

    @carlocamilloni
    carlocamilloni committed Nov 8, 2020
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Commits on Nov 9, 2020

  1. MetaD: split getBiasDer and not Der

    @carlocamilloni
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  2. Merge branch 'master' into metad-neighborlist

    @carlocamilloni
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  3. MetaD: more cleaning and NEIGHBOR restart

    @carlocamilloni
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  4. MetaD: added missing components in doc

    @carlocamilloni
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  5. MetaD: some reorganisation and fix

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  6. MetaD: added control for too few hills and openMP

    @carlocamilloni
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  7. MetaD: take also into account mpi threads to avoid the use of too many 

    threads for few hills
    @carlocamilloni
    carlocamilloni committed Nov 9, 2020
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  8. increased the number of gaussians in two regtest to cover better the 

    parallelism
    @carlocamilloni
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Commits on Nov 12, 2020

  1. Fixed grids

    @carlocamilloni
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  2. Merge branch 'master' into metad-neighborlist

    @carlocamilloni
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  3. Metad: cleaning

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  4. MetaD: performanaces and cleaning

    @carlocamilloni
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  5. more std

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  6. added back std::time

    @carlocamilloni
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  7. Merge branch 'master' into metad-neighborlist

    @carlocamilloni
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  8. Metad: fix thread safety without loss of performances

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  9. Merge branch 'master' into metad-neighborlist

    @carlocamilloni
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Commits on Nov 16, 2020

  1. MetaD: some cleaning in the initialisation

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  2. METAD: regtest for CALC_WORK and NLIST

    @carlocamilloni
    carlocamilloni committed Nov 16, 2020
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  3. Metad: added checks that RESTART and WALKERS_MPI 

    behave consistently among the walkers
    @carlocamilloni
    carlocamilloni committed Nov 16, 2020
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  4. Metad: cleaning

    @carlocamilloni
    carlocamilloni committed Nov 16, 2020
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  5. Metad: updated documentation and added 

    NLIST_PARAMETERS to modify the neighbor list rules
    @carlocamilloni
    carlocamilloni committed Nov 16, 2020
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  6. Metad: slightly improved performances of GRID and more docs

    @carlocamilloni
    carlocamilloni committed Nov 16, 2020
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Commits on Nov 17, 2020

  1. MetaD: moved a line in nlistUpdate

    @carlocamilloni
    carlocamilloni committed Nov 17, 2020
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  2. Metad: spelling

    @carlocamilloni
    carlocamilloni committed Nov 17, 2020
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  3. MetaD: in case of WALKERS_MPI the root replica will set the folder 

    from which reading GRID or HILLS files upon RESTART
    @carlocamilloni
    carlocamilloni committed Nov 17, 2020
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  4. doc

    @carlocamilloni
    carlocamilloni committed Nov 17, 2020
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  5. Metad 

    - restart stops if hills not found
- broadcasting avoided if absolute path provided
    @carlocamilloni
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  6. Metad: restart with hills give error if not already restarted from grid

    @carlocamilloni
    carlocamilloni committed Nov 17, 2020
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  7. fixes for new METAD restart checks

    @carlocamilloni
    carlocamilloni committed Nov 17, 2020
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Commits on Nov 18, 2020

  1. fixed regteast

    @carlocamilloni
    carlocamilloni committed Nov 18, 2020
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  2. Metad: removed unused headers added two missing std

    @carlocamilloni
    carlocamilloni committed Nov 18, 2020
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