- Jul 25, 2013
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Giovanni Bussi authored
Fixes #7
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- Jul 23, 2013
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Giovanni Bussi authored
Allows to switch off auto backup or to change the maximum number of backups
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Giovanni Bussi authored
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Giovanni Bussi authored
When MIN keyword was not used, an array was set as empty and later accessed.
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Giovanni Bussi authored
Removed explicit open mode, so that auto backup/auto restart is used also for DUMPPROJECTIONS, DUMPDERIVATIVES and DUMPFORCES. Regtests has been added with backup files. I also removed some unnecessary c_str().
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- Jul 21, 2013
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Giovanni Bussi authored
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Giovanni Bussi authored
(I refer to issue number 2 in github to test if it gets closed). Now replica exchange can be used with plumed even if plumed does not do anything at the exchange step.
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Giovanni Bussi authored
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- Jul 19, 2013
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Giovanni Bussi authored
Permissions of installed files were not correct. Now after install all permissions are reset so that "group" and "others" can read and execute everything
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- Jul 15, 2013
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Carlo Camilloni authored
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Carlo Camilloni authored
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Carlo Camilloni authored
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Carlo Camilloni authored
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Carlo Camilloni authored
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Giovanni Bussi authored
regtest is executed only if plumed --has-matheval
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Giovanni Bussi authored
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- Jul 14, 2013
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Giovanni Bussi authored
Added more ways to check if tools are installed. Now also plumed --has-matheval is allowed
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Giovanni Bussi authored
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- Jul 11, 2013
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Davide Branduardi authored
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- Jul 05, 2013
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Giovanni Bussi authored
I adapted the debug replica exchange stuff. Since running on multiple trajectory could be useful, I leave --multi as a non-hidden option. I slightly changed behavior of the hidden flag --debug-grex (now one sets the exchange stride, not the number of replicas - the latter is set with --multi). Thus, a couple of retests had to be updated
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- Jul 02, 2013
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Davide Branduardi authored
At variance with EXTERNAL, this bias is used when calculating the WT hills height
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- Jun 25, 2013
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Davide Branduardi authored
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- Jun 21, 2013
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Davide Branduardi authored
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- Jun 20, 2013
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Davide Branduardi authored
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- Jun 18, 2013
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Giovanni Bussi authored
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Giovanni Bussi authored
Now getReducedList can be called more than once returning the same list I also updated a regtest. The previous test was only testing stride=2 (or, equivalently, stride=20 into a trajectory with stride 10).
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- Jun 13, 2013
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Carlo Camilloni authored
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Carlo Camilloni authored
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Carlo Camilloni authored
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Carlo Camilloni authored
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Carlo Camilloni authored
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Carlo Camilloni authored
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Carlo Camilloni authored
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Carlo Camilloni authored
- solved a bug with averaging over parallelized replicas - more documentation
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Gareth Tribello authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Carlo Camilloni authored
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- Jun 12, 2013
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Davide Branduardi authored
Note: the default bin calculation is reintroduced in sum_hills not to break the test
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Davide Branduardi authored
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