- 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 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 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
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 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
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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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
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
* Better algorithm for int powers * Simplification when 2*N=M (which is the usual case)
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- Aug 24, 2013
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Giovanni Bussi authored
The note "shell only version ..." now goes to stderr instead of stdout. This is better, because some tool might produce a meaningful stdout and that should be the same when using "plumed xxx" and "plumed-xxx"
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Giovanni Bussi authored
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- Aug 22, 2013
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Giovanni Bussi authored
Now all the scripts in /scripts are mapped to executable scripts in the form "plumed-xxx" (similarly to "plumed-patch"). Allows to use those shell tools in a cross-compile environment (e.g. to use plumed-mklib on the login node when plumed is compiled for compute node)
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- Aug 21, 2013
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Giovanni Bussi authored
I also changed a regtest as a check
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Giovanni Bussi authored
There was a potential bug when stripping blanks from short strings (1 char)
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Giovanni Bussi authored
This is a quick fix to avoid regtest failures. The real bug is the fact that wrapatoms is not read on input in simplemd, and should be fixed (see #30)
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- Aug 20, 2013
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Giovanni Bussi authored
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- Aug 16, 2013
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Davide Branduardi authored
Here you can use regex to refer to argument in a list For example in t1: TORSION ATOMS=5,7,9,15 t2: TORSION ATOMS=7,9,15,17 d1: DISTANCE ATOMS=7,17 COMPONENTS PRINT ARG=(d1.[xy]|t[0-9]) STRIDE=100 FILE=colvar FMT=%8.4f
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Davide Branduardi authored
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- Aug 13, 2013
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Giovanni Bussi authored
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- Aug 12, 2013
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Davide Branduardi authored
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- Aug 11, 2013
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Davide Branduardi authored
with this keyword you can limit the range of sigma when using the adaptive Gaussian scheme.
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Davide Branduardi authored
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Davide Branduardi authored
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Davide Branduardi authored
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- Aug 09, 2013
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Giovanni Bussi authored
With this fix plumed crashed when using ADAPTIVE=DIFF and replica exchange.
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