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new file: o/OpenMPI/OpenMPI-4.0.5-GCC-10.2.0-Java-1.8.0_221.eb
new file: v/VASP/VASP-6.2.0-intel-2020b-mkl=sequential.eb
This commit is contained in:
Lukas Krupcik
parent
e1eb821a57
commit
c556182bf4
68
o/OpenMPI/OpenMPI-4.0.5-GCC-10.2.0-Java-1.8.0_221.eb
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68
o/OpenMPI/OpenMPI-4.0.5-GCC-10.2.0-Java-1.8.0_221.eb
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# IT4Innovations 2021
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# LK
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easyblock = 'ConfigureMake'
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name = 'OpenMPI'
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version = '4.0.5'
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versionsuffix= '-Java-1.8.0_221'
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homepage = 'http://www.open-mpi.org/'
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description = """The Open MPI Project is an open source MPI-2 implementation."""
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toolchain = {'name': 'GCC', 'version': '10.2.0'}
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source_urls = ['https://github.com/open-mpi/ompi/archive/']
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sources = ['v4.0.4.tar.gz']
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dependencies = [
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('hwloc', '2.2.0'),
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('zlib', '1.2.11'),
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('UCX', '1.9.0',),
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('libfabric', '1.11.0'),
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('PMIx', '3.1.5'),
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('libevent', '2.1.12'),
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('Java', '1.8.0_221', '', True),
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]
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preconfigopts = './autogen.pl && '
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configopts = '--enable-shared --enable-mpi-thread-multiple --with-verbs '
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configopts += '--enable-mpirun-prefix-by-default '
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configopts += '--with-hwloc=$EBROOTHWLOC ' # hwloc support
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configopts += '--with-tm=/opt/pbs ' # Enable PBS
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configopts += '--enable-mpi-cxx ' # Enable building the C++ MPI bindings
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configopts += '--with-ucx=$EBROOTUCX '
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configopts += '--enable-mpi-java ' # Java support RT#28536
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osdependencies = [('libibverbs-dev', 'libibverbs-devel', 'rdma-core-devel')]
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postinstallcmds = [
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'echo "# By default, for Open MPI 4.0 and later, infiniband ports on a device are not used by default." >> %(installdir)s/etc/openmpi-mca-params.conf',
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'echo "btl_openib_allow_ib = true" >> %(installdir)s/etc/openmpi-mca-params.conf',
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]
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libs = ["mpi_mpifh", "mpi", "ompitrace", "open-pal", "open-rte"]
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sanity_check_paths = {
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'files': [
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"bin/%s" %
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binfile for binfile in [
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"ompi_info", "opal_wrapper", "orterun"]] + [
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"lib/lib%s.%s" %
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(libfile, SHLIB_EXT) for libfile in libs] + [
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"include/%s.h" %
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x for x in [
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"mpi-ext", "mpif-config", "mpif", "mpi", "mpi_portable_platform"]], 'dirs': [], }
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import os
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if os.environ.get("CLUSTERNAME") in ["BARBORA"]:
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modextravars = {'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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else:
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modextravars = {'OMPI_MCA_btl_openib_if_include': 'mlx4_0',
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'OMPI_MCA_oob_tcp_if_include': '10.0.0.0/8',
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}
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moduleclass = 'mpi'
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62
v/VASP/VASP-6.2.0-intel-2020b-mkl=sequential.eb
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v/VASP/VASP-6.2.0-intel-2020b-mkl=sequential.eb
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# IT4Innovations 2021
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# LK
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easyblock = 'MakeCp'
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name = 'VASP'
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version = '6.2.0'
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versionsuffix = '-mkl=sequential'
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homepage = 'http://www.vasp.at'
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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 academic licenses from University of Wiena. Follow the instructions https://www.vasp.at/index.php/faqs.
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Then send us please a list of authorized users and their ID for which you need this access. Please use only http://support.it4i.cz/rt. We are responsible to verify your licenses. After succesfull verification You will be granted to use VASP in our enviroment."""
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toolchain = {'name': 'intel', 'version': '2020b'}
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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.tgz']
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prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && '
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# path to libfftw3xf_intel.a is hardcoded in makefile.include
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prebuildopts += 'sed -i "s|\$(MKLROOT)/interfaces/fftw3xf|\$(FFTW_LIB_DIR)|" makefile.include && '
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# remove mkl flag 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 = -O2|OFLAG = -O2 -ip -xHost|" makefile.include && '
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# objects add MKLROOT
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prebuildopts += 'sed -i "s|OBJECTS = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o|OBJECTS = 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 = -assume byterecl -w|FFLAGS = -FR -assume byterecl|" makefile.include && '
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prebuildopts += 'sed -i "s|BLAS =|BLAS = -mkl=sequential|" 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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#prebuildopts += 'exit 1'
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buildopts = 'std gam ncl BLACS="$LIBBLACS" SCALAPACK="$LIBSCALAPACK" '
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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 = 'phys'
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