- Jul 23, 2017
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Giovanni Bussi authored
Fixes #236
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- Jul 21, 2017
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Giovanni Bussi authored
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Giovanni Bussi authored
See #253 [makedoc]
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carlocamilloni authored
[makedoc]
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- Jul 05, 2017
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Gareth Tribello authored
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Gareth Tribello authored
This bug was pointed out by Jutta Rogal. Also added regtest so that bug stays fixed in future
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- Jun 28, 2017
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Giovanni Bussi authored
This reverts commit fba71ad4. Looks like it fails on linux. I have to investigate the problem, meanwhile I revert
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Giovanni Bussi authored
Since isnan() is only available in c++11, I prefer not to backport this so v2.3
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Giovanni Bussi authored
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Giovanni Bussi authored
(thanks to Pratyush Tiwary) [makedoc]
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Giovanni Bussi authored
See #247
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- Jun 26, 2017
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Giovanni Bussi authored
[makedoc]
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Giovanni Bussi authored
[makedoc]
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Giovanni Bussi authored
[makedoc]
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Giovanni Bussi authored
[makedoc]
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- Jun 25, 2017
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Giovanni Bussi authored
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Giovanni Bussi authored
it has some problem with travis-ci
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- Jun 24, 2017
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Giovanni Bussi authored
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Giovanni Bussi authored
(no impact on plumed src)
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- Jun 20, 2017
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Giovanni Bussi authored
[makedoc]
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
[makedoc]
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Giovanni Bussi authored
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Giovanni Bussi authored
Since matheval evaluator is not thread safe, it is necessary to allocate one evaluator per threads Closes #249
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Giovanni Bussi authored
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- Jun 19, 2017
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carlocamilloni authored
[makedoc]
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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
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Giovanni Bussi authored
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Giovanni Bussi authored
These tests were marked as needing matheval incorrectly
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carlocamilloni authored
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carlocamilloni authored
[makedoc]
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- Jun 15, 2017
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Giovanni Bussi authored
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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)
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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)
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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
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Giovanni Bussi authored
There was a bug in driver with --debug-pd when, unluckily, the last domain had by chance zero atoms
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- Jun 14, 2017
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Giovanni Bussi authored
[makedoc]
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Giovanni Bussi authored
[makedoc]
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Giovanni Bussi authored
[makedoc]
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