- May 19, 2015
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Giovanni Bussi authored
[makedoc]
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- May 18, 2015
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Giovanni Bussi authored
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Giovanni Bussi authored
This reverts commit b148b715.
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Giovanni Bussi authored
This should go with a94b94b2
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Giovanni Bussi authored
[makedoc]
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Giovanni Bussi authored
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- May 17, 2015
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Giovanni Bussi authored
It seems the lapack routine I took from gromacs are not threadsafe. Indeed, routines slasq5 and dlasq5 contained static variables. I removed all of them and everything seems to still work correctly. This seems to solve the problem that @gtribello found in his no-buffer branch.
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- May 14, 2015
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Carlo Camilloni authored
an INCLUDE, i cannot figure out if there was a reason for that
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- May 05, 2015
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Giovanni Bussi authored
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- May 04, 2015
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Giovanni Bussi authored
Now all png needed for the manual are copied to html dir [makedoc]
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Giovanni Bussi authored
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Giovanni Bussi authored
I put no box info in the first frame so as to check this: f4ca4c5d.
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- Apr 29, 2015
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Giovanni Bussi authored
There was an extra copy of the box in ActionAtomistic, namely ActionAtomistic::box and ActionAtomistic::pbc. This means that one should take care of both copies when changing it, which is error prone. I eliminated ActionAtomistic::box
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- Apr 27, 2015
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Giovanni Bussi authored
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Giovanni Bussi authored
ActionWithVirtualAtoms should clean up the force on the virtual atom when applied. Otherwise, actions computing the force on the center of mass (such as FIT_TO_TEMPLATE) could compute it wrongly when virtual atoms are defined. I also modified a regtest so that it checks what happen when using COM after FIT_TO_TEMPLATE
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- Apr 24, 2015
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Carlo Camilloni authored
[makedoc]
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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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