- Oct 18, 2013
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
I fixed the usage of stopflag in driver so that it is clearer that the program stops at the end of the present step and not at the beginning of the following. This is obviously equivalent, but shows that scope of the flag can be reduced to be defined at the inner of the MD loop. Even if this is not a bux fix, I consider it as paired with fix #47 and I merge it to v2.0
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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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- Oct 17, 2013
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Giovanni Bussi authored
(should be checked by GT)
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Giovanni Bussi authored
This test shows a problem in reweighting (discussed in #48). In particular, histoA and histoB in this regtest should not come out identical as they do.
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- Oct 16, 2013
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Giovanni Bussi authored
I think this is more coherent with other cmd() calls.
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- Oct 15, 2013
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Giovanni Bussi authored
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Giovanni Bussi authored
The interface to set replica communicator from fortran was missing.
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Giovanni Bussi authored
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- Oct 14, 2013
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Giovanni Bussi authored
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Gareth Tribello authored
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Gareth Tribello authored
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- Oct 12, 2013
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Carlo Camilloni authored
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- Oct 09, 2013
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Carlo Camilloni 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 04, 2013
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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 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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