- Sep 20, 2016
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Giovanni Bussi authored
When using METAD with file-based multiple walkers and many processes launched with mpirun (e.g. with gromacs -multi) replica suffix is not added to hills file. Contributed by Marco De La Pierre
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- Sep 14, 2016
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Carlo Camilloni authored
gaussian with grids, the check for sigma_min and grid was not working properly
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- Sep 10, 2016
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Carlo Camilloni authored
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Carlo Camilloni authored
the gaussian support was wrong
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- Jul 05, 2016
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Carlo Camilloni authored
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- Jul 04, 2016
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Carlo Camilloni authored
[makedoc] now METAD and PBMETAD can write grid files upon checkpointing related to #37 and #125
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- Jun 28, 2016
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Carlo Camilloni authored
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Carlo Camilloni authored
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Carlo Camilloni authored
-the component bias and a pointer to it are now initialised in Bias.cpp -the derivatives for bias are automatically set from forces in apply
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- Jun 20, 2016
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Carlo Camilloni authored
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- May 10, 2016
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alejogiley authored
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- May 09, 2016
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Carlo Camilloni authored
- METAD: exit with error if used - PBMETAD: gives a warning and deactivate the interval for the specific variable close #181
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- May 03, 2016
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Giovanni Bussi authored
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- Apr 26, 2016
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Carlo Camilloni authored
[makedoc] close #21
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Carlo Camilloni authored
- added the restart from grid to PBMETAD - more error checking
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Carlo Camilloni authored
- when restart from GRID (RGRID+RESTART) doens't read the HILLS (but continue to append) - if not restart then the HILLS are added to the existing GRID - the grid is not external anymore, in this way when you write the grid you write the total one - grid files are written only once in case of multiple walkers NOTE: the grid is not modified for the BIASFACTOR because the BIASFACTOR is not currently stored in the grid, this means that if you restart from a grid
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- Apr 22, 2016
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Carlo Camilloni authored
- reformatted - restart from a grid doens't read HILLS - in MW grid are only written once as for HILLS
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- Mar 18, 2016
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Giovanni Bussi authored
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- Mar 02, 2016
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Giovanni Bussi authored
I cleaned up some of the (innocuous) warnings
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- Jan 08, 2016
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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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- Nov 24, 2015
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Giovanni Bussi authored
this check should be done also in NDEBUG mode
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- Nov 23, 2015
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Carlo Camilloni authored
turnOnDerivatives() was missing at the end of MetaD
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- Oct 29, 2015
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Giovanni Bussi authored
This is required because of the limitations of the previous commit
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- Oct 14, 2015
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Giovanni Bussi authored
Same as #171 but using C++ standard include file <ctime> Closes #171
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- Oct 09, 2015
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Gareth Tribello authored
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- Oct 08, 2015
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Gareth Tribello authored
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Gareth Tribello authored
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- Oct 07, 2015
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Gareth Tribello authored
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- Oct 06, 2015
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Gareth Tribello authored
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- Oct 05, 2015
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Gareth Tribello authored
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- Sep 14, 2015
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Giovanni Bussi authored
This bug was introduced by me in 5e3aaf3a The barrier on multi replicas was due to overcaution and is only necessary when using WALKERS_MPI
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- Jul 29, 2015
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Giovanni Bussi authored
It seems that sometime on travis a regtest with mw-mpi crashes. I think this is because when using multiple processors per walker there is a problem in the opening of the old file (for read) and its backup (for write). Adding this barrier seems to make it more robust
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- Jul 01, 2015
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Giovanni Bussi authored
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Giovanni Bussi authored
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- Jun 17, 2015
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Giovanni Bussi authored
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- May 26, 2015
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Giovanni Bussi authored
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Giovanni Bussi authored
Related to: e1b845b4 Now the type is defined with a typedef so that it is easier to change it. I also set the type to size_t instead of unsigned long long. This should be more portable.
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- May 21, 2015
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Massimiliano Bonomi authored
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