- Mar 11, 2014
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Carlo Camilloni authored
I have noticed that on some machines one needs to add -lgfortran to link blas and lapack correctly (manual updated).
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- Mar 06, 2014
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Giovanni Bussi authored
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Giovanni Bussi authored
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- Mar 04, 2014
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Carlo Camilloni authored
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Carlo Camilloni authored
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Carlo Camilloni authored
now set to 1. Close #86
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Carlo Camilloni authored
now set to 1. Close #86
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- Feb 27, 2014
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Giovanni Bussi authored
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- Feb 26, 2014
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Giovanni Bussi authored
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- Feb 18, 2014
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Gareth Tribello authored
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- Feb 14, 2014
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Giovanni Bussi authored
It was not compiling on BGQ
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Giovanni Bussi authored
Sorry for this - on linux/intel it was compiling properly
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- Feb 13, 2014
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Giovanni Bussi authored
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Carlo Camilloni authored
added PERIODIC=NO in the example because this keyword is compulsory.
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- Feb 12, 2014
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Carlo Camilloni authored
rescaled in case of WTMetaD. (cherry picked from commit ee3c0a9a)
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Carlo Camilloni authored
(cherry picked from commit 6a5f8288) Conflicts: src/bias/MetaD.cpp
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Giovanni Bussi authored
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Giovanni Bussi authored
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- Feb 11, 2014
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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- Feb 07, 2014
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Giovanni Bussi authored
I also changed it to test potential far away from the border
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Giovanni Bussi authored
I improved the fix to correctly updated the grids far from Gaussian centers.
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- Feb 05, 2014
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Giovanni Bussi authored
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- Feb 03, 2014
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Carlo Camilloni authored
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Gareth Tribello authored
Also took the opportunity to fix a couple of errors in other parts of the developer documentation
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Gareth Tribello authored
All components now have to be registered in registerKeywords so that documentation on what componets are available in a given action are available in the manual. Currently the code gives a warning if a user tries to use a component that is not properly described in the manual. In the future (v2.2) this warning will be replaced by an error. That is to say you wont be allowed to use unregistered components. This is all described more in #76
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Giovanni Bussi authored
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Giovanni Bussi authored
I changed the behavior of METAD INTERVAL in such a way that the bias is correctly set to the value at the boundary when the CV is outside of the interval. This changes the behavior of plumed when using METAD INTERVAL and any sort of replica exchange (e.g. bias exchange). Before the fix the bias was incorrectly set to zero outside the interval. * NOTICE THAT THIS BEHAVIOR IS DIFFERENT FROM THAT IMPLEMENTED IN PLUMED 1*
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Giovanni Bussi authored
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Giovanni Bussi authored
The only way to have something working has been to include a "VERSION" file in the root dir which should be updated by hand when releasing. Additionally, plumed --git-version can be used
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Giovanni Bussi authored
(cherry picked from commit 2ccba594) Backported changes from master to fix "plumed mklib" There was a problem with Makefile.conf as produced with ./configure if used in v2.0. This fix allows to use new Makefile.conf with old (2.0) plumed. This should fix the problem with rt15 mentioned by Gareth in the discussion of #76 Conflicts: src/config/Makefile
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- Jan 22, 2014
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Giovanni Bussi authored
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Giovanni Bussi authored
Addresses #74 (warning only)
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- Jan 17, 2014
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Giovanni Bussi authored
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Giovanni Bussi authored
Merged a branch with a modified gromacs 4.6 patch which allows for better load balancing when using gromacs with GPUs.
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- Jan 16, 2014
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Giovanni Bussi authored
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- Jan 15, 2014
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Gareth Tribello authored
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Gareth Tribello authored
Fixes #71
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