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new file: c/CP2K/CP2K-8.2-foss-2020b.eb new file: c/CP2K/CP2K-8.2-intel-2020b.eb modified: d/DFTB+/DFTB+-21.1-intel-2020b-Python-3.8.6-karolina.eb new file: g/GROMACS/GROMACS-2021.4-fosscuda-2020b-PLUMED-2.7.3.eb modified: g/GROMACS/GROMACS-2021.4-intel-2020b-PLUMED-2.7.2.eb new file: g/GROMACS/GROMACS-2021.4-intel-2020b-PLUMED-2.7.3.eb new file: i/intel-compilers/intel-compilers-2021.4.0.eb new file: l/Libint/Libint-2.6.0-GCC-10.2.0-lmax-6-cp2k.eb new file: l/libxc/libxc-5.1.3-GCC-10.2.0.eb modified: n/NVHPC/NVHPC-21.11.eb new file: o/Octopus/Octopus-11.3-intel-2020b-mpi.eb new file: o/OpenMPI/OpenMPI-4.0.6-NVHPC-21.11-CUDA-11.4.1-v2.eb new file: o/OpenMPI/OpenMPI-4.0.6-NVHPC-21.11-CUDA-11.4.1.eb new file: p/PETSc/PETSc-3.16.2-intel-2020b.eb new file: p/PLUMED/PLUMED-2.7.3-fosscuda-2020b.eb new file: p/phonopy/phonopy-2.12.0-conda.eb new file: u/UCX/UCX-1.11.2-GCCcore-11.2.0.eb new file: u/UCX/UCX-1.11.2-NVHPC-21.11-CUDA-11.4.1.eb new file: v/VASP/VASP-5.4.4-intel-2020a-mkl=sequential-karolina.eb
35 lines
807 B
Plaintext
35 lines
807 B
Plaintext
# IT4Innovations 2020
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# LK
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name = 'GROMACS'
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version = '2021.4'
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local_plum_ver = '2.7.2'
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versionsuffix = '-PLUMED-%s' % local_plum_ver
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homepage = 'http://www.gromacs.org'
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description = """
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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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This is a GPU enabled build, containing both MPI and threadMPI binaries.
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"""
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toolchain = {'name': 'intel', 'version': '2020b'}
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toolchainopts = {'openmp': True, 'usempi': True}
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source_urls = [
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'https://ftp.gromacs.org/pub/gromacs/',
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'ftp://ftp.gromacs.org/pub/gromacs/',
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]
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sources = [SOURCELOWER_TAR_GZ]
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builddependencies = [
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('CMake', '3.18.4'),
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]
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dependencies = [
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('PLUMED', local_plum_ver, '-Python-3.8.6'),
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]
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moduleclass = 'bio'
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