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pmemd18 patch #486

Merged
merged 6 commits into from Sep 12, 2019
Merged

pmemd18 patch #486

merged 6 commits into from Sep 12, 2019

Commits on Jun 7, 2019

  1. pmemd 18 patch 

    The very first attempt to bind PLUMED with high-performance pmemd module
of AMBER package. Can only be distributed via diff and not with
preplumed/patched files set because of limitations of AMBER license (see
http://ambermd.org/LicenseAmber18.pdf section "MODIFICATIONS AND
DERIVATIVE WORKS" for details).
It's based on old sander14 patch and ported, improved and tested with all
available modules of licensed vanilla pmemd18 (including MPI, CUDA and
CUDA + MPI) by Drobot Viktor (drobot@belozersky.msu.ru) and Evgeny Kirilin (kirilin@belozersky.msu.ru)
NB: on some systems (especially supercomputer clusters) one need to
build PLUMED without OpenMP support to avoid spurious crashes with CUDA
version of PMEMD.
    @dvdesolve
    dvdesolve committed Jun 7, 2019
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  2. Fixed paths in diff

    @dvdesolve
    dvdesolve committed Jun 7, 2019
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  3. Added additional tests for patch

    @dvdesolve
    dvdesolve committed Jun 7, 2019
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Commits on Sep 4, 2019

  1. Fixed config script to detect PMEMD properly. Fixed diff to comply wi… 

    …th latest AMBER updates
    @dvdesolve
    dvdesolve committed Sep 4, 2019
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  2. Switched to 2.5 version wrapper

    @dvdesolve
    dvdesolve committed Sep 4, 2019
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Commits on Sep 10, 2019

  1. Fixed issues with energy computations. Optimized communication with GPU

    @dvdesolve
    dvdesolve committed Sep 10, 2019
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