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WIP: MetaD NEIGHBOR list option to sum gaussians #639
Commits on Nov 8, 2020
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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
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Commits on Nov 9, 2020
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MetaD: take also into account mpi threads to avoid the use of too many
threads for few hills
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Commits on Nov 12, 2020
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Commits on Nov 16, 2020
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Metad: added checks that RESTART and WALKERS_MPI
behave consistently among the walkers
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Metad: updated documentation and added
NLIST_PARAMETERS to modify the neighbor list rules
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Commits on Nov 17, 2020
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MetaD: in case of WALKERS_MPI the root replica will set the folder
from which reading GRID or HILLS files upon RESTART
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- restart stops if hills not found - broadcasting avoided if absolute path provided
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Commits on Nov 18, 2020
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