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modified: archive/g/GROMACS/GROMACS-5.1.2-foss-2016a-hybrid-single-CUDA-7.5-PLUMED-2.3b.eb modified: archive/g/GROMACS/GROMACS-5.1.2-intel-2015b-hybrid-single-CUDA-7.5-PLUMED-2.2.1.eb modified: archive/g/GROMACS/GROMACS-5.1.2-intel-2015b-hybrid-single-cuda.eb modified: archive/g/GROMACS/GROMACS-5.1.2-intel-2016a-hybrid-single-cuda.eb modified: archive/p/PLUMED/PLUMED-2.3.0-foss-2016a.eb modified: e/EasyBuild/EasyBuild-4.1.0.eb modified: g/GROMACS/GROMACS-5.1.4-foss-2017a-hybrid-single-PLUMED.eb modified: l/libmatheval/libmatheval-1.1.8-foss-2017a.eb new file: o/OVITO/OVITO-3.0.0.628.eb new file: o/OVITO/OVITO-3.0.0.794-basic.eb modified: o/OpenMPI/OpenMPI-2.0.1-iccifort-2017.1.132-GCC-5.4.0-2.26.eb modified: o/OpenMPI/OpenMPI-2.0.1.eb modified: p/PSBLAS/PSBLAS-ext-1.0-4.eb modified: p/Py/Py-2.7.old.eb modified: p/pscom/pscom-5.0.48-1.eb modified: s/spGPU/spGPU-master.eb deleted: o/OVITO/OVITO-3.0.0.eb
48 lines
1.4 KiB
Plaintext
48 lines
1.4 KiB
Plaintext
##
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# This file is an EasyBuild reciPY as per https://github.com/hpcugent/easybuild
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#
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# Copyright:: Copyright 2012-2013 University of Luxembourg / LCSB, Cyprus Institute / CaSToRC, Ghent University
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# Authors:: Wiktor Jurkowski <wiktor.jurkowski@uni.lu>, Fotis Georgatos <fotis.georgatos@uni.lu>, \
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# George Tsouloupas <g.tsouloupas@cyi.ac.cy>, Kenneth Hoste
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# License:: MIT/GPL
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# $Id$
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#
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# This work implements a part of the HPCBIOS project and is a local_component of the policy:
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# http://hpcbios.readthedocs.org/en/latest/HPCBIOS_2012-93.html
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#
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# Version 5.1.2
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# Author: Adam Huffman
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# The Francis Crick Institute
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##
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name = 'GROMACS'
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version = '5.1.2'
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versionsuffix = '-hybrid-single-CUDA-7.5-PLUMED-2.2.1'
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homepage = 'http://www.gromacs.org'
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description = """GROMACS is a versatile package to perform molecular dynamics,
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i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles."""
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toolchain = {'name': 'intel', 'version': '2015b'}
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toolchainopts = {'openmp': True, 'usempi': True}
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source_urls = ['ftp://ftp.gromacs.org/pub/gromacs/']
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sources = [SOURCELOWER_TAR_GZ]
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builddependencies = [
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('CMake', '3.4.1'),
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('libxml2', '2.9.2')
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]
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dependencies = [
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('Boost', '1.59.0'),
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('CUDA', '7.5.18', '', True),
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('PLUMED', '2.2.1')
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]
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configopts = ' -DGMX_GPU=ON -DGMX_DOUBLE=OFF'
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preconfigopts = 'plumed patch -p -e gromacs-5.1.0 --shared &&'
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moduleclass = 'bio'
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