diff --git a/o/OpenMPI/OpenMPI-4.0.5-GCC-10.2.0-Java-1.8.0_221.eb b/o/OpenMPI/OpenMPI-4.0.5-GCC-10.2.0-Java-1.8.0_221.eb new file mode 100644 index 00000000..f2e4ac8a --- /dev/null +++ b/o/OpenMPI/OpenMPI-4.0.5-GCC-10.2.0-Java-1.8.0_221.eb @@ -0,0 +1,68 @@ +# IT4Innovations 2021 +# LK + +easyblock = 'ConfigureMake' + +name = 'OpenMPI' +version = '4.0.5' +versionsuffix= '-Java-1.8.0_221' + +homepage = 'http://www.open-mpi.org/' +description = """The Open MPI Project is an open source MPI-2 implementation.""" + +toolchain = {'name': 'GCC', 'version': '10.2.0'} + +source_urls = ['https://github.com/open-mpi/ompi/archive/'] +sources = ['v4.0.4.tar.gz'] + +dependencies = [ + ('hwloc', '2.2.0'), + ('zlib', '1.2.11'), + ('UCX', '1.9.0',), + ('libfabric', '1.11.0'), + ('PMIx', '3.1.5'), + ('libevent', '2.1.12'), + ('Java', '1.8.0_221', '', True), +] + +preconfigopts = './autogen.pl && ' + +configopts = '--enable-shared --enable-mpi-thread-multiple --with-verbs ' +configopts += '--enable-mpirun-prefix-by-default ' +configopts += '--with-hwloc=$EBROOTHWLOC ' # hwloc support +configopts += '--with-tm=/opt/pbs ' # Enable PBS +configopts += '--enable-mpi-cxx ' # Enable building the C++ MPI bindings +configopts += '--with-ucx=$EBROOTUCX ' +configopts += '--enable-mpi-java ' # Java support RT#28536 + +osdependencies = [('libibverbs-dev', 'libibverbs-devel', 'rdma-core-devel')] + +postinstallcmds = [ + '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', + 'echo "btl_openib_allow_ib = true" >> %(installdir)s/etc/openmpi-mca-params.conf', +] + +libs = ["mpi_mpifh", "mpi", "ompitrace", "open-pal", "open-rte"] +sanity_check_paths = { + 'files': [ + "bin/%s" % + binfile for binfile in [ + "ompi_info", "opal_wrapper", "orterun"]] + [ + "lib/lib%s.%s" % + (libfile, SHLIB_EXT) for libfile in libs] + [ + "include/%s.h" % + x for x in [ + "mpi-ext", "mpif-config", "mpif", "mpi", "mpi_portable_platform"]], 'dirs': [], } + +import os +if os.environ.get("CLUSTERNAME") in ["BARBORA"]: + modextravars = {'OMPI_MCA_btl_openib_if_include': 'mlx5_0', + 'OMPI_MCA_btl_tcp_if_include': '10.33.4.0/24', + 'OMPI_MCA_orte_base_help_aggregate': '0', + } +else: + modextravars = {'OMPI_MCA_btl_openib_if_include': 'mlx4_0', + 'OMPI_MCA_oob_tcp_if_include': '10.0.0.0/8', + } + +moduleclass = 'mpi' diff --git a/v/VASP/VASP-6.2.0-intel-2020b-mkl=sequential.eb b/v/VASP/VASP-6.2.0-intel-2020b-mkl=sequential.eb new file mode 100644 index 00000000..dfd798d1 --- /dev/null +++ b/v/VASP/VASP-6.2.0-intel-2020b-mkl=sequential.eb @@ -0,0 +1,62 @@ +# IT4Innovations 2021 +# LK + +easyblock = 'MakeCp' + +name = 'VASP' +version = '6.2.0' +versionsuffix = '-mkl=sequential' + +homepage = 'http://www.vasp.at' +description = """The Vienna Ab initio Simulation Package (VASP) is a local_computer program for atomic scale +materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, +from first principles. + +To use VASP, You need academic licenses from University of Wiena. Follow the instructions https://www.vasp.at/index.php/faqs. + +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.""" + +toolchain = {'name': 'intel', 'version': '2020b'} +toolchainopts = {'pic': True, 'usempi': True} + +# Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on +# how to get access to the code +sources = ['%(namelower)s.%(version)s.tgz'] + +prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && ' + +# path to libfftw3xf_intel.a is hardcoded in makefile.include +prebuildopts += 'sed -i "s|\$(MKLROOT)/interfaces/fftw3xf|\$(FFTW_LIB_DIR)|" makefile.include && ' + +# remove mkl flag to prevent mixing dynamic libs with the static libs in +# LIBBLACS/SCALAPACK +prebuildopts += 'sed -i "s|-mkl=sequential ||" makefile.include && ' + +# OFLAG = -O2 -xAVX +prebuildopts += 'sed -i "s|OFLAG = -O2|OFLAG = -O2 -ip -xHost|" makefile.include && ' + +# objects add MKLROOT +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 && ' + +prebuildopts += 'sed -i "s|FFLAGS = -assume byterecl -w|FFLAGS = -FR -assume byterecl|" makefile.include && ' +prebuildopts += 'sed -i "s|BLAS =|BLAS = -mkl=sequential|" makefile.include && ' + +# VASP uses LIBS as a list of folders +prebuildopts += 'unset LIBS && ' + +#prebuildopts += 'exit 1' + +buildopts = 'std gam ncl BLACS="$LIBBLACS" SCALAPACK="$LIBSCALAPACK" ' + +parallel = 1 + +files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')] + +sanity_check_paths = { + 'files': ['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], + 'dirs': [] +} + +modluafooter = 'add_property("state","license")' + +moduleclass = 'phys'