- Oct 09, 2013
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
gro and xyz files can be written with a requested precision. Notice that gro files produced in this way do not satisfy the official documentation of gro format, but still work with e.g. vmd, gromacs, and plumed driver Closes #36
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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
It just prints a meaningful error.
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- Oct 08, 2013
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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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- Oct 04, 2013
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Giovanni Bussi authored
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- Oct 01, 2013
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Giovanni Bussi authored
This will simplify merging between branches with changes in the gromacs patch
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Giovanni Bussi authored
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- Sep 27, 2013
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Giovanni Bussi authored
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Carlo Camilloni authored
file the residues they use.
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Giovanni Bussi authored
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- Sep 26, 2013
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Giovanni Bussi authored
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Giovanni Bussi authored
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- Sep 25, 2013
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Giovanni Bussi authored
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Giovanni Bussi authored
I added a new mode to store patches. If one saves them with --save-originals (instead of -s) what happens is that /patches/codename.diff will be a directory. Instead of storing diff files there, we will store original/modified pairs. When patching, if a directory is found in /patches/codename.diff the diff are computed and then reapplied on the actual files. The only change is that the diff is not stored but re-computed on-the-fly. This has a completely equivalent effect of the original way. E.g., one can patch two slightly different versions of an MD code with the same patch. However, it has the advantage that stored files are more friendly. E.g., one could directly edit them. Also the git-merge of two different patches should work better now.
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- Sep 19, 2013
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Giovanni Bussi authored
To be consistent with the paper, plumed is always capital letters. I also changed 2.0 -> 2 and 1.0 -> 1 for sake of generality
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- Sep 17, 2013
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Giovanni Bussi authored
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Giovanni Bussi authored
I added the possibility to avoid copy of atom coordinates for specific Actions. Since WHOLEMOLECULES is accessing to atoms in a special manner, it is now faster.
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Giovanni Bussi authored
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- Sep 16, 2013
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Giovanni Bussi authored
Without STORE_GRIDS it is necessary to flush the grid file, otherwise it might stay empty for the entire simulation
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- Sep 13, 2013
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Giovanni Bussi authored
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Giovanni Bussi authored
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- Sep 12, 2013
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Giovanni Bussi authored
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Giovanni Bussi authored
When not RESTARTing: file is backed up if existing. with STORE_GRIDS, file grows during simulation without STORE_GRIDS, file is replaced every time grid is rewritten When RESTARTing: with STORE_GRIDS, file is appended and grows during simulation without STORE_GRIDS, file is replaced every time grid is rewritten This hopefully fixes #34
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
It is possible to print html links to failed tests. I am setting a nightly build and want to publish online regtests results
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- Sep 10, 2013
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Giovanni Bussi authored
One can know use e.g. ./configure mpi.linux.icc to directly select the configuration and avoid interactive choice. Better for building from script
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- Sep 09, 2013
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Gareth Tribello authored
This modification ensures that multicolvar uses less memory and makes it a tiny bit faster
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Gareth Tribello authored
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Gareth Tribello authored
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Gareth Tribello authored
For a number of complex multicolvars eg. Local_q4 it is useful to store the quantities calculated in one multicolvar and to use them later. I had written functionality for this in a somewhat ad hoc manner intially and as such there was much duplication of code and non uniformity in implications. This resolves these issues. Data is now stored more consistently and it is possible to use a low memory version of this functionality at all times.
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Gareth Tribello authored
This routine no longer made sense in the code
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- Sep 03, 2013
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Giovanni Bussi authored
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- Aug 30, 2013
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Giovanni Bussi authored
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