- Apr 24, 2015
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Carlo Camilloni authored
- updated patch to include api version - updated patch to inclide virial fix - updated patch to gromacs 4.5.7
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Giovanni Bussi authored
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Giovanni Bussi authored
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- Apr 23, 2015
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Giovanni Bussi authored
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Carlo Camilloni authored
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Carlo Camilloni authored
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Carlo Camilloni authored
hopefully will avoid some mail to the mailing list
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Carlo Camilloni authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
I implemented a framework to provide the virial corrections for virtual atoms that are non-linear functions
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- Apr 22, 2015
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Giovanni Bussi authored
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Giovanni Bussi authored
I added the possibility to dump the 9 components of the virial from the driver.
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Giovanni Bussi authored
This is not strictly necessary since virial is set anyway (and not accumulated), but I added it for consistency.
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Gareth Tribello authored
If you had your atoms distributed among the domains such that one node had on all the Atoms there could be a problem in running plumed. This change fixes this problem. Also deleted rogue check in AdjacencyMatrixAction
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- Apr 21, 2015
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Giovanni Bussi authored
[makedoc]
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- Apr 15, 2015
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Giovanni Bussi authored
I changed a few things: 1. instead of checking with "--enable-debug" and "--enable-debug --enable-debug-glibcxx" I always use both. 2. I check with debug flags and serial compiler (before it was only debug+MPI) 3. I changed the order so that runs with manual is the first and runs with debug options are also made earlier. This is convenient since they take more time
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- Apr 14, 2015
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Giovanni Bussi authored
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Giovanni Bussi authored
This allows reading crd files without linking external plugins
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Giovanni Bussi authored
(goes with 32c10c65)
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Giovanni Bussi authored
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Giovanni Bussi authored
ReferenceConfiguration::getReferencePositions() was hidden by ReferenceAtoms::getReferencePositions() since the former was const. I changed the former to non const. @gtribello might want to check this
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- Apr 13, 2015
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Carlo Camilloni authored
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- Apr 10, 2015
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Giovanni Bussi authored
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Giovanni Bussi authored
Multiple processors per replica. Forces are also checked
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Giovanni Bussi authored
A collective variable value was passed instead of its index. Found thanks to bound checking! @carlocamilloni you might want to double check
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Giovanni Bussi authored
If they are not too slow, they could be useful for finding bugs
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Giovanni Bussi authored
[makedoc]
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Giovanni Bussi authored
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- Apr 09, 2015
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Giovanni Bussi authored
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Giovanni Bussi authored
[makedoc]
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Giovanni Bussi authored
[makedoc]
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Giovanni Bussi authored
Notice that these tests will not run on travis-ci since VMD plugins are not available there
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Giovanni Bussi authored
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Giovanni Bussi authored
This allow amber formats to be properly read
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- Mar 27, 2015
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Giovanni Bussi authored
[makedoc]
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Giovanni Bussi authored
This bug was not detected since it only appears if the reference pdb has center not in the origin. I also added an extra regtest to check for this
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Giovanni Bussi authored
I changed modifyForce to modifyGlobalForce. Notice that other modifyXX methods in ActionAtomistic are returning the local copy. "Global" makes more clear that one is modifying the global copy of forces. I also added modifyGlobalVirial with an analogous functionality
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- Mar 26, 2015
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Giovanni Bussi authored
Fixes a potential problem in the following commits: 423d49bf bb6178a2 (reported by C. Perego)
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- Mar 24, 2015
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Giovanni Bussi authored
[makedoc]
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