- Jul 28, 2013
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Giovanni Bussi authored
This is the standard path for linux distribution. Thus "make install" will fail unless run with root permission or unless PLUMED_PREFIX is explicitly set. I also fixed DYLIB path for mac (plumed path should be prepended)
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- Jul 26, 2013
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Gareth Tribello authored
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Gareth Tribello authored
In analysis runs results from previous analysis are saved as analysis.0.<filename>, analysis.1.<filename> etc. If the calculation is NOT restarted and there are files with these names hanging about they are renamed bck.0.analysis.0.<filename> bck.0.analysis.1.<filename> etc.
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Giovanni Bussi authored
OptimalAlignment::weightedAlignment crashed with intel c++ -O3. I was not able to find why (gdb and valgrind did not help). With this workaround, that function only is optimized at -O2 anyway.
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- Jul 25, 2013
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Giovanni Bussi authored
Fixes #7
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- Jul 24, 2013
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Gareth Tribello authored
Having the backup string specified in OFile::open leads to clashes with the routine that sets open using w+, w, rw etc. It is thus changed so that you can set the backup string to use with a separate method in the class
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Gareth Tribello authored
Made it so that virtual routine is not called from constructor. If the calculation is terminated during the analysis phase then the analysis is now restarted when the calculation reaches update on the first loop. I also removed the duplicated backup code that was in analysis. Backup is now done by the routines in OFile. This routine is now a little more flexible in that you can specify the string in the backup name.
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Gareth Tribello authored
Checkpoint is appended in restart mode and overwritten when opened at start of calculation with no restart or when analysis is completed. Most of this is looked after within OFile now
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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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