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modified: v/VASP/VASP-5.4.4-intel-2020a-mkl=sequential-BEEF-karolina.eb modified: v/VASP/VASP-5.4.4-intel-2020a-mkl=sequential-BEEF.eb modified: v/VASP/VASP-5.4.4-intel-2020a-mkl=sequential-VASPsol-karolina.eb modified: v/VASP/VASP-5.4.4-intel-2020a-mkl=sequential-karolina.eb modified: v/VASP/VASP-5.4.4-intel-2020a-mkl=sequential-vtst-karolina.eb modified: v/VASP/VASP-5.4.4-intel-2020a-mkl=sequential.eb modified: v/VASP/VASP-5.4.4-intel-2020a.eb modified: v/VASP/VASP-6.1.1-intel-2020a-mkl=sequential-BEEF.eb modified: v/VASP/VASP-6.1.1-intel-2020a-mkl=sequential.eb modified: v/VASP/VASP-6.2.0-intel-2020b-mkl=sequential-karolina.eb modified: v/VASP/VASP-6.2.0-intel-2020b-mkl=sequential.eb modified: v/VASP/VASP-6.2.0-intel-2020b.eb modified: v/VASP/VASP-6.2.1-intel-2020b-mkl=sequential-VASPsol-karolina.eb modified: v/VASP/VASP-6.2.1-intel-2020b-mkl=sequential-karolina.eb modified: v/VASP/VASP-6.2.1-intel-2020b-mkl=sequential.eb modified: v/VASP/VASP-6.3.0-intel-2020b-mkl=sequential-vtst-karolina.eb modified: v/VASP/VASP-6.3.0-intel-2021b-mkl=sequential-march=znver3-karolina.eb modified: v/VASP/VASP-6.3.0-intel-2021b-mkl=sequential.eb modified: v/VASP/VASP-6.3.1-foss-2022a.eb modified: v/VASP/VASP-6.3.1-intel-2021b.eb modified: v/VASP/VASP-6.3.2-NVHPC-22.2-CUDA-11.6.0.eb modified: v/VASP/VASP-6.3.2-intel-2021b-SCPC.eb
64 lines
2.4 KiB
Plaintext
64 lines
2.4 KiB
Plaintext
# IT4Innovations 2020
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# JK LK
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easyblock = 'MakeCp'
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name = 'VASP'
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version = '5.4.4'
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homepage = 'http://www.vasp.at'
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docurls = 'https://www.vasp.at/wiki/index.php/The_VASP_Manual'
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description = """The Vienna Ab initio Simulation Package (VASP) is a local computer program for atomic scale
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materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics,
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from first principles.
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To use VASP, you need an academic license from University of Vienna. Follow the instructions at https://www.vasp.at/index.php/faqs.
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Please send us a list of authorized users and their IDs for which you need access (use only http://support.it4i.cz/rt). We are responsible for verifying your licenses."""
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# 'crashes with intel > 2020a' test
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toolchain = {'name': 'intel', 'version': '2020a'}
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toolchainopts = {'pic': True, 'usempi': True}
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# Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on
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# how to get access to the code
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sources = ['%(namelower)s.%(version)s.tar.gz']
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checksums = ['5bd2449462386f01e575f9adf629c08cb03a13142806ffb6a71309ca4431cfb3']
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prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && '
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# remove mkl flag (FCL) to prevent mixing dynamic libs with the static libs in
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# LIBBLACS/SCALAPACK
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prebuildopts += 'sed -i "s|-mkl=sequential ||" makefile.include && '
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# OFLAG = -O2 -xAVX
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prebuildopts += 'sed -i "s|\(OFLAG\s\+=\) -O2|\\1 -O3 -ip -march=xHost|" makefile.include && '
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# OBJECTS, FFLAGS and MKLROOT
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prebuildopts += 'sed -i "s|\(OBJECTS\s\+=\) fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o|\\1 fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o \$(MKLROOT)/lib/intel64_lin/libfftw3xf_intel.a|" makefile.include && '
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prebuildopts += 'sed -i "s|\(FFLAGS\s\+=\) -assume byterecl -w|\\1 -FR -assume byterecl|" makefile.include && '
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prebuildopts += 'sed -i "s|\(BLAS\s\+=\)|\\1 -mkl=sequential|" makefile.include && '
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# AMD/intel cpu
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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prebuildopts += 'sed -i "s|-march=xHost|-march=core-avx2|" makefile.include && '
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# VASP uses LIBS as a list of folders
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prebuildopts += 'unset LIBS && '
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buildopts = 'std gam ncl '
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parallel = 1
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files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
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sanity_check_paths = {
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'files': ['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'],
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'dirs': []
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}
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modluafooter = 'add_property("state","license")'
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moduleclass = 'chem'
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