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new file: g/GROMACS/GROMACS-2023.4-foss-2022a-CUDA-12.0.0-double-precision.eb new file: g/GROMACS/GROMACS-2023.4-foss-2022a-CUDA-12.0.0.eb new file: g/GROMACS/GROMACS-2023.4-foss-2022a-double-precision-test.eb
40 lines
1.0 KiB
Plaintext
40 lines
1.0 KiB
Plaintext
# IT4Innovations
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# BS 2024
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easyblock = 'CMakeMake'
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name = 'GROMACS'
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version = '2023.4'
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versionsuffix = '-ORCA-5.0.1-double-precision'
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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': 'gompi', 'version': '2020c'}
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'openmp': True, 'usempi': True, 'optarch': 'march=core-avx2'}
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else:
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toolchainopts = {'openmp': True, 'usempi': True}
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source_urls = ['ftp://ftp.gromacs.org/pub/gromacs/', 'https://ftp.gromacs.org/pub/gromacs/']
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sources = [SOURCELOWER_TAR_GZ]
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checksums = ['4034a8b5ceca56b193afcc5f598824fd']
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builddependencies = [
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('CMake', '3.18.4'),
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('libxml2', '2.9.10'),
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]
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dependencies = [
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('Boost', '1.74.0'),
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('FFTW', '3.3.8', '', True),
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('ORCA', '5.0.1', '-OpenMPI-4.1.1', True),
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]
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configopts = '-DGMX_DOUBLE=ON -DGMX_MPI=ON'
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moduleclass = 'bio'
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