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new file: g/GROMACS/GROMACS-2018.1-intel-2017c-double-PLUMED.eb new file: g/GSL/GSL-2.5-intel-2017c.eb new file: h/HyperQueue/HyperQueue-0.14.0.eb new file: i/intel/intel-2017c.eb new file: n/NECI/NECI-20220711-foss-2022a.eb modified: o/OpenMPI/OpenMPI-4.1.1-GCC-10.2.0.eb new file: p/PLUMED/PLUMED-2.4.2-intel-2017c.eb new file: q/QMCPACK/QMCPACK-3.16.0-foss-2022a-Python-3.10.4.eb new file: q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a-forQMCPACK.eb
38 lines
1.1 KiB
Plaintext
38 lines
1.1 KiB
Plaintext
# IT4Innovations 2023
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name = 'GROMACS'
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version = '2018.1'
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versionsuffix = '-double-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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checksums = ['4d3533340499323fece83b4a2d4251fa856376f2426c541e00b8e6b4c0d705cd']
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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=ON -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_d'],
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'dirs': [''],
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}
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moduleclass = 'bio'
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