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new file: o/OpenMPI/OpenMPI-4.0.7-NVHPC-21.9-CUDA-11.4.1.eb new file: q/QuantumESPRESSO/QuantumESPRESSO-7.1-NVHPC-21.9.eb
71 lines
2.4 KiB
Plaintext
71 lines
2.4 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 = ['https://www.quantum-espresso.org/rdm-download/488/v7-1/3adf3b73b84938d19f4b7ac856795acb/']
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sources = ['qe-%(version)s-ReleasePack.tar.gz']
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checksums = ['feacdbc67d084d55df464f989a916f20dfe11a50ccfda782573cdeed4fab3d3a']
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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', '5.1.3', '', ('GCC', '10.2.0')),
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# ('HDF5', '1.10.7', '', ('iimpi', '2021a')),
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('OpenMPI', '4.0.7', '-CUDA-11.4.1'),
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]
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preconfigopts = " export MPIF90=mpif90 && "
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preconfigopts += " export MPIFC=mpif90 && "
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preconfigopts += " export MPIF77=mpif90 && "
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preconfigopts += " export MPICC=mpicc && "
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preconfigopts += " export MPICXX=mpicxx && "
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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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configopts += '-DNVFORTRAN_CUDA_CC=80 '
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# --with-cuda=$CUDA_HOME --with-cuda-cc=80 --with-cuda-runtime=11.4 --enable-openmp'
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prebuildopts = "sed -i 's/-D__MPI\\b/& -D__GPU_MPI /' %(builddir)s/qe-%(version)s/make.inc && "
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# only pw is available for GPU
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buildopts = 'pw'
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# parallel build tends to fail
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parallel = 1
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#skipsteps = ['sanitycheck']
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moduleclass = 'chem'
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