mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
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Merge branch 'it4i-barbora'
This commit is contained in:
Lukáš Krupčík
commit
2ddb64ae44
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# IT4Innovations 2020
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name = 'CP2K'
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version = '7.1'
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homepage = 'http://www.cp2k.org/'
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description = """CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular
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simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different
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methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and
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classical pair and many-body potentials. """
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toolchain = {'name': 'intel', 'version': '2020a'}
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toolchainopts = {'pic': True}
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source_urls = ['https://github.com/cp2k/cp2k/releases/download/v%(version)s.0/']
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sources = [SOURCELOWER_TAR_BZ2]
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#patches = [
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# 'CP2K-2.4.0-fix_compile_date_lastsvn.patch',
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#]
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dependencies = [
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('Libint', '1.1.6'),
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('libxc', '4.3.4'),
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('libxsmm', '1.8.3'),
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('FFTW', '3.3.8'),
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('PLUMED', '2.4.0'),
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]
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builddependencies = [
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('flex', '2.6.4', '', True),
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('Bison', '3.0.5', '', True),
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]
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# values to use here are +1 those used for building Libint
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# see https://github.com/cp2k/cp2k/blob/master/cp2k/tools/hfx_tools/libint_tools/README_LIBINT
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extradflags = "-D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5"
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# regression test reports failures
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ignore_regtest_fails = True
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moduleclass = 'chem'
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20
c/CUDA/CUDA-11.0.2-GCC-9.3.0.eb
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20
c/CUDA/CUDA-11.0.2-GCC-9.3.0.eb
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easyblock = 'Bundle'
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name = 'CUDA'
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version = '11.0.2'
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homepage = 'https://developer.nvidia.com/cuda-toolkit'
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description = """CUDA (formerly Compute Unified Device Architecture) is a parallel
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computing platform and programming model created by NVIDIA and implemented by the
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graphics processing units (GPUs) that they produce. CUDA gives developers access
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to the virtual instruction set and memory of the parallel computational elements in CUDA GPUs."""
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toolchain = {'name': 'GCC', 'version': '9.3.0'}
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dependencies = [
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('CUDAcore', '11.0.2', '', True),
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('Qt5', '5.14.1'),
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]
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altroot = 'CUDAcore'
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moduleclass = 'system'
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81
n/NVHPC/NVHPC-20.11-CUDA-11.0-OpenMPI-3.1.5.eb
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81
n/NVHPC/NVHPC-20.11-CUDA-11.0-OpenMPI-3.1.5.eb
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# JH 2020
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name = 'NVHPC'
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version = '20.11'
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versionsuffix = '-CUDA-11.0-OpenMPI-3.1.5'
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homepage = 'https://developer.nvidia.com/hpc-sdk/'
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description = """C, C++ and Fortran compilers included with the NVIDIA HPC SDK (previously: PGI)"""
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toolchain = SYSTEM
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# NVHPC can be downloaded freely from NVIDIA's website at https://developer.nvidia.com/hpc-sdk
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# It requires accepting the HPC SDK Software License Agreement (https://docs.nvidia.com/hpc-sdk/eula/index.html)
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# If you accept the License Agreement, you may also uncomment the following line to automatically download the sources
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source_urls = ['https://developer.download.nvidia.com/hpc-sdk/%(version)s/']
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sources = ['nvhpc_2020_%(version_major)s%(version_minor)s_Linux_x86_64_cuda_multi.tar.gz']
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checksums = ['c80fc26e5ba586696f7030f03054c1aaca0752a891c7923faf47eb23b66857ec']
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local_gccver = '9.3.0'
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dependencies = [
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('GCCcore', local_gccver),
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('binutils', '2.34', '', ('GCCcore', local_gccver)),
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# This is necessary to avoid cases where just libnuma.so.1 is present in the system and -lnuma fails
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('numactl', '2.0.13', '', ('GCCcore', local_gccver)),
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]
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# specify default CUDA version that should be used by NVHPC
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# should match one of the CUDA versions that are included with this NVHPC version
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# (see install_components/Linux_x86_64/20.9/cuda/)
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# for NVHPC 20.11, those are: 11.1, 11.0, 10.2;
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# this version can be tweaked from the EasyBuild command line with --try-amend=default_cuda_version="10.2" (for example)
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default_cuda_version = '11.0' # Driver Version: 450.80.02
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# NVHPC EasyBlock supports some features, which can be set via CLI or this easyconfig.
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# The following list gives examples for the easyconfig
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#
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# NVHPC needs CUDA to work. Two options are available: 1) Use NVHPC-bundled CUDA, 2) use system CUDA
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# 1) Bundled CUDA
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# If no easybuild dependency to CUDA is present, the bundled CUDA is taken. A version needs to be specified with
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# default_cuda_version = "11.0"
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# in this easyconfig file; alternatively, it can be specified through the command line during installation with
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# --try-amend=default_cuda_version="10.2"
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# 2) CUDA provided via EasyBuild
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# Use CUDAcore as a dependency, for example
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# dependencies = [('CUDAcore', '11.0.2')]
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# The parameter default_cuda_version still can be set as above.
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# If not set, it will be deduced from the CUDA module (via $EBVERSIONCUDA)
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#
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# Define a NVHPC-default Compute Capability
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# cuda_compute_capabilities = "7.0"
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# Can also be specified on the EasyBuild command line via --cuda-compute-capabilities=8.0
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# Only single values supported, not lists of values!
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cuda_compute_capabilities = '7.0' # V100 GPU
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# Options to add/remove things to/from environment module (defaults shown)
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# module_byo_compilers = Yes # Remove compilers from PATH (Bring-your-own compilers)
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# module_nvhpc_own_mpi = Yes # Add NVHPC's own pre-compiled OpenMPI
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# module_add_math_libs = Yes # Add NVHPC's math libraries (which should be there from CUDA anyway)
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# module_add_profilers = Yes # Add NVHPC's NVIDIA Profilers
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# module_add_nccl = Yes # Add NVHPC's NCCL library
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# module_add_nvshmem = Yes # Add NVHPC's NVSHMEM library
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# module_add_cuda = Yes # Add NVHPC's bundled CUDA
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local_openmpi_path = "Linux_x86_64/%(version)s/comm_libs/openmpi/openmpi-3.1.5"
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modextrapaths = {
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'PATH': "%s/bin" % (local_openmpi_path),
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'LD_LIBRARY_PATH': "%s/lib" % (local_openmpi_path),
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'LIBRARY_PATH': "%s/lib" % (local_openmpi_path),
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'CPATH': "%s/include" % (local_openmpi_path),
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'MANPATH': "%s/share/man" % (local_openmpi_path),
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'PKG_CONFIG_PATH': "%s/pkgconfig" % (local_openmpi_path),
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}
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modextravars = {
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'OMPI_MCA_btl_openib_if_include': 'mlx5_0',
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'OMPI_MCA_btl_tcp_if_include': '10.33.4.0/24',
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'OMPI_MCA_orte_base_help_aggregate': '0',
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}
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# this bundle serves as a compiler-only toolchain, so it should be marked as compiler (important for HMNS)
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moduleclass = 'compiler'
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81
n/NVHPC/NVHPC-20.11-CUDA-11.0-OpenMPI-4.0.5.eb
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81
n/NVHPC/NVHPC-20.11-CUDA-11.0-OpenMPI-4.0.5.eb
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# JH 2020
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name = 'NVHPC'
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version = '20.11'
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versionsuffix = '-CUDA-11.0-OpenMPI-4.0.5'
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homepage = 'https://developer.nvidia.com/hpc-sdk/'
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description = """C, C++ and Fortran compilers included with the NVIDIA HPC SDK (previously: PGI)"""
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toolchain = SYSTEM
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# NVHPC can be downloaded freely from NVIDIA's website at https://developer.nvidia.com/hpc-sdk
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# It requires accepting the HPC SDK Software License Agreement (https://docs.nvidia.com/hpc-sdk/eula/index.html)
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# If you accept the License Agreement, you may also uncomment the following line to automatically download the sources
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source_urls = ['https://developer.download.nvidia.com/hpc-sdk/%(version)s/']
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sources = ['nvhpc_2020_%(version_major)s%(version_minor)s_Linux_x86_64_cuda_multi.tar.gz']
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checksums = ['c80fc26e5ba586696f7030f03054c1aaca0752a891c7923faf47eb23b66857ec']
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local_gccver = '9.3.0'
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dependencies = [
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('GCCcore', local_gccver),
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('binutils', '2.34', '', ('GCCcore', local_gccver)),
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# This is necessary to avoid cases where just libnuma.so.1 is present in the system and -lnuma fails
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('numactl', '2.0.13', '', ('GCCcore', local_gccver)),
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]
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# specify default CUDA version that should be used by NVHPC
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# should match one of the CUDA versions that are included with this NVHPC version
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# (see install_components/Linux_x86_64/20.9/cuda/)
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# for NVHPC 20.11, those are: 11.1, 11.0, 10.2;
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# this version can be tweaked from the EasyBuild command line with --try-amend=default_cuda_version="10.2" (for example)
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default_cuda_version = '11.0' #Driver Version: 450.80.02
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# NVHPC EasyBlock supports some features, which can be set via CLI or this easyconfig.
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# The following list gives examples for the easyconfig
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#
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# NVHPC needs CUDA to work. Two options are available: 1) Use NVHPC-bundled CUDA, 2) use system CUDA
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# 1) Bundled CUDA
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# If no easybuild dependency to CUDA is present, the bundled CUDA is taken. A version needs to be specified with
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# default_cuda_version = "11.0"
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# in this easyconfig file; alternatively, it can be specified through the command line during installation with
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# --try-amend=default_cuda_version="10.2"
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# 2) CUDA provided via EasyBuild
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# Use CUDAcore as a dependency, for example
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# dependencies = [('CUDAcore', '11.0.2')]
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# The parameter default_cuda_version still can be set as above.
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# If not set, it will be deduced from the CUDA module (via $EBVERSIONCUDA)
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#
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# Define a NVHPC-default Compute Capability
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# cuda_compute_capabilities = "7.0"
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# Can also be specified on the EasyBuild command line via --cuda-compute-capabilities=8.0
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# Only single values supported, not lists of values!
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cuda_compute_capabilities = '7.0' #V100 GPU
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# Options to add/remove things to/from environment module (defaults shown)
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# module_byo_compilers = Yes # Remove compilers from PATH (Bring-your-own compilers)
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# module_nvhpc_own_mpi = Yes # Add NVHPC's own pre-compiled OpenMPI
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# module_add_math_libs = Yes # Add NVHPC's math libraries (which should be there from CUDA anyway)
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# module_add_profilers = Yes # Add NVHPC's NVIDIA Profilers
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# module_add_nccl = Yes # Add NVHPC's NCCL library
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# module_add_nvshmem = Yes # Add NVHPC's NVSHMEM library
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# module_add_cuda = Yes # Add NVHPC's bundled CUDA
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local_openmpi_path = "Linux_x86_64/%(version)s/comm_libs/openmpi4/openmpi-4.0.5"
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modextrapaths = {
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'PATH': "%s/bin" % (local_openmpi_path),
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'LD_LIBRARY_PATH': "%s/lib" % (local_openmpi_path),
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'LIBRARY_PATH': "%s/lib" % (local_openmpi_path),
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'CPATH': "%s/include" % (local_openmpi_path),
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'MANPATH': "%s/share/man" % (local_openmpi_path),
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'PKG_CONFIG_PATH': "%s/pkgconfig" % (local_openmpi_path),
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}
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modextravars = {
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'OMPI_MCA_btl_openib_if_include': 'mlx5_0',
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'OMPI_MCA_btl_tcp_if_include': '10.33.4.0/24',
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'OMPI_MCA_orte_base_help_aggregate': '0',
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}
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# this bundle serves as a compiler-only toolchain, so it should be marked as compiler (important for HMNS)
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moduleclass = 'compiler'
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