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503f5a736f
new file: i/intel-compilers/intel-compilers-2022.2.1.eb modified: q/QuantumESPRESSO/QuantumESPRESSO-7.1-NVHPC-21.9.eb
82 lines
2.8 KiB
Plaintext
82 lines
2.8 KiB
Plaintext
# IT4Innovations 2022
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# JK
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easyblock = 'CMakeMake'
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name = 'QuantumESPRESSO'
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version = '7.1'
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homepage = 'https://www.quantum-espresso.org'
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description = """Quantum ESPRESSO is an integrated suite of computer codes
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for electronic-structure calculations and materials modeling at the nanoscale.
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It is based on density-functional theory, plane waves, and pseudopotentials
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(both norm-conserving and ultrasoft).
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"""
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# NVHPC 21.11-22.2 have a severe bug causing hanging in runs when QE is
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# compiled with both OpenMP and OpenACC. Use a different compiler release or
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# dislable OpenMP with potential performance loss.
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toolchain = {'name': 'NVHPC', 'version': '21.9'}
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'pic': True, 'optarch': 'march=core-avx2'}
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else:
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toolchainopts = {'pic': True}
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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prebuildopts = "echo %(builddir)s && while read i; do echo $i; sed 's|-xHost|-march=core-avx2|g' -i $i; done < <(grep xHost %(builddir)s -R | cut -d ':' -f 1 | sort -u) && "
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source_urls = [
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'https://www.quantum-espresso.org/rdm-download/488/v7-1/3adf3b73b84938d19f4b7ac856795acb/',
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# 'https://github.com/dceresoli/qe-gipaw/releases/download/%(version)s/',
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'https://github.com/wannier-developers/wannier90/archive/',
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]
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sources = [
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'qe-%(version)s-ReleasePack.tar.gz',
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# 'qe-gipaw-%(version)s.tar.gz',
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{'filename': 'wannier90-3.1.0.tar.gz', 'download_filename': 'v3.1.0.tar.gz'},
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]
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checksums = [
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{'qe-7.1-ReleasePack.tar.gz': 'feacdbc67d084d55df464f989a916f20dfe11a50ccfda782573cdeed4fab3d3a'},
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# {'qe-gipaw-7.1.tar.gz': '486b60f38fad7363f81d346adc69de004692f50c9f6be59eee5152a717ca1513'},
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{'wannier90-3.1.0.tar.gz': '40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254'},
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]
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builddependencies = [
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('CMake', '3.20.1', '', ('GCCcore', '10.2.0')),
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('git', '2.28.0', '-nodocs', ('GCCcore', '10.2.0')),
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]
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dependencies = [
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# ('ELPA', '2021.05.001', '', ('intel', '2021a')),
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('libxc', '6.0.0'),
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('HDF5', '1.12.1'),
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('FFTW', '3.3.10'),
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('OpenMPI', '4.0.7', '-CUDA-11.4.1'),
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]
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configopts = 'FC=pgfortran F77=pgfortran F90=pgfortran CC=pgcc CXX=pgc++ '
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configopts += '-DQE_ENABLE_CUDA=ON -DQE_ENABLE_MPI_GPU_AWARE=ON '
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configopts += '-DNVFORTRAN_CUDA_VERSION=11.4 '
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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configopts += '-DNVFORTRAN_CUDA_CC=80 '
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elif os.environ.get("CLUSTERNAME") in ["BARBORA"]:
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configopts += '-DNVFORTRAN_CUDA_CC=70 '
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# gipaw zatim neni portle na GPU
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buildopts = 'all gwl xspectra couple epw w90'
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#buildopts = 'all gwl xspectra couple epw w90' # no rule to make target 'gipaw'
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preinstallopts = ' FC=pgfortran F77=pgfortran F90=pgfortran CC=pgcc CXX=pgc++ ctest -j4 --output-on-failure -L unit && '
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# parallel build tends to fail
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parallel = 1
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modluafooter = """
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add_property('arch', 'gpu')
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"""
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moduleclass = 'chem'
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