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b9324ebf78
modified: g/GROMACS/GROMACS-2018.1-intel-2017c-hybrid-single-PLUMED.eb modified: g/GSL/GSL-2.5-intel-2017c.eb new file: h/HDF5/HDF5-1.10.4-intel-2018a-serial.eb new file: q/QMCPACK/QMCPACK-3.6.0-intel-2018a.eb modified: v/VTune/VTune-2017_update5.eb modified: v/VTune/VTune-2018_update3.eb new file: v/VTune/VTune-2019_update2.eb
37 lines
1007 B
Plaintext
37 lines
1007 B
Plaintext
# IT4Innovations 2018
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name = 'GROMACS'
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version = '2018.1'
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versionsuffix = '-hybrid-single-PLUMED'
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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': '2017c'}
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toolchainopts = {'openmp': True, 'usempi': True}
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source_urls = ['http://ftp.gromacs.org/pub/gromacs/']
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sources = [SOURCELOWER_TAR_GZ]
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#preconfigopts = 'plumed patch -p -e gromacs-2016.5 &&'
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#preconfigopts = 'plumed patch -p --runtime &&'
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configopts = ' -DGMX_GPU=OFF -DBUILD_SHARED_LIBS=OFF -DGMX_PREFER_STATIC_LIBS=ON -DGMX_DOUBLE=OFF -DGMX_SIMD=AVX2_256 -DGMX_BUILD_OWN_FFTW=ON -DGMX_MPI=ON'
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builddependencies = [
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('CMake', '3.13.1', '', True),
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]
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dependencies = [
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('Boost', '1.68.0', '-serial'),
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('PLUMED', '2.4.2')
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]
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sanity_check_paths = {
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'files': ['bin/gmx_mpi'],
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'dirs': [''],
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}
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moduleclass = 'bio'
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