- Sep 17, 2013
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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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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
Relevant when using a huge number of restraints
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Giovanni Bussi authored
Running a LJ in LAMMPS (no charges) was crashing
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Giovanni Bussi authored
cmd("useNaturalUnits") was erroneously crashing
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Giovanni Bussi authored
Removed many scans of the output buffer by keeping trace of buffer length. Time needed to write a long line with a sequence of file.printf() is now linear with line length. Before it was quatradic, causing problems especially when logging huge atom lists at startup.
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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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Giovanni Bussi authored
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Giovanni Bussi authored
Conflicts: src/config/Config.h user-doc/Doxyfile
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Davide Branduardi authored
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Davide Branduardi authored
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Giovanni Bussi authored
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- Aug 29, 2013
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Davide Branduardi authored
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- Aug 28, 2013
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Giovanni Bussi authored
I added a check that disables this combination which can be problematic. I had to also update a regtest
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- Aug 26, 2013
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Gareth Tribello authored
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Gareth Tribello authored
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Gareth Tribello authored
You can now read in groups with names other than GROUPA, GROUPB and GROUPC. Also output of the atoms in groups is neater. Lastly I realized that I had accidentally added some crap to regtest/multicovar/rt45 - I have now deleted this.
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Giovanni Bussi authored
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Giovanni Bussi authored
* Better algorithm for int powers * Simplification when 2*N=M (which is the usual case)
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