- Jan 17, 2014
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Carlo Camilloni authored
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Giovanni Bussi authored
Small fix needed due to the fact that master branch also calls cmd("setStopFlag") (for committor analysis) Conflicts: patches/gromacs-4.6.5.diff/src/kernel/md.c
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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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Carlo Camilloni authored
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Carlo Camilloni authored
ALMOST configuration and linking is suboptimal but I have to work a bit more on the ALMOST side to improve it. I added GSL because I am using them in a branch I will merge soon.
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Giovanni Bussi authored
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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
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Gareth Tribello authored
Fixes #71
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- Jan 14, 2014
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Gareth Tribello 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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Giovanni Bussi authored
Conflicts: src/config/Makefile
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Giovanni Bussi authored
plumed info --version returns the branch name (or something such as v2.0 in releases) plumed info --long-version returns a longer description (or something such as v2.0.2 in releases) Also updated the src/release script accordingly
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Giovanni Bussi authored
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Giovanni Bussi authored
Regtest crashes
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Giovanni Bussi authored
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- Jan 13, 2014
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
Also moved gromacs-4.6.3.diff/src/mdlib/force.c* to gromacs-4.6.5.diff/src/mdlib/force.c*
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Giovanni Bussi authored
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Giovanni Bussi authored
Now upon rewind file is moved on a backup name (bck.last.xxx). This is to have a recover file in case of crashing while checkpointing
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- Jan 10, 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
I merge the patch --save-originals stuff on v2.0. I am using it a lot and I think it is stable enough to go to v2.0. This will allow to modify gromacs patch also in that version. Conflicts: patches/patch.sh
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- Jan 08, 2014
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Giovanni Bussi authored
Mode is redundant since: * read or write can be decided depending if file is IFile or OFile * append/non-append is decided based on RESTART option
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Giovanni Bussi authored
Includes restart with METAD, READ and PRINT, and --multi
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Giovanni Bussi authored
Files with gz extension are transparently compressed and decompressed. Closes #17
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- Jan 07, 2014
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Giovanni Bussi authored
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Giovanni Bussi authored
There is a new function that is called after every regtest, before comparing with reference. Can be used if files produced by plumed need further post-processing
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Giovanni Bussi authored
Added diagnostic
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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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- Jan 03, 2014
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Giovanni Bussi authored
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Giovanni Bussi authored
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