diff --git a/g/GROMACS/GROMACS-5.1.4-foss-2016a-hybrid-single-PLUMED.eb b/g/GROMACS/GROMACS-5.1.4-foss-2016a-hybrid-single-PLUMED.eb index 608e9d0f..273a4ac9 100644 --- a/g/GROMACS/GROMACS-5.1.4-foss-2016a-hybrid-single-PLUMED.eb +++ b/g/GROMACS/GROMACS-5.1.4-foss-2016a-hybrid-single-PLUMED.eb @@ -12,18 +12,13 @@ toolchainopts = {'openmp': True, 'usempi': True} source_urls = ['ftp://ftp.gromacs.org/pub/gromacs/'] sources = [SOURCELOWER_TAR_GZ] -builddependencies = [ - ('CMake', '3.7.2', '', ('dummy', '')), # We are using system CMake - ('libxml2', '2.9.2', '', ('dummy', '')), - ('almost', '2.1.0'), - ('libmatheval', '1.1.8') -] +preconfigopts = 'plumed patch -p &&' -preconfigopts = 'plumed patch -p -e gromacs-5.1.0 --shared &&' - -configopts = ' -DGMX_GPU=ON -DGMX_DOUBLE=OFF -DGMX_SIMD=AVX_128_FMA' +configopts = ' -DGMX_GPU=OFF -DGMX_DOUBLE=OFF -DGMX_SIMD=AVX2_256' dependencies = [ + ('CMake', '3.7.2', '', ('dummy', '')), + ('libxml2', '2.9.2', '', ('dummy', '')), ('Boost', '1.61.0', '-serial'), ('almost', '2.1.0'), ('libmatheval', '1.1.8'), diff --git a/harmonization.sh b/harmonization.sh new file mode 100755 index 00000000..5f2aa412 --- /dev/null +++ b/harmonization.sh @@ -0,0 +1,16 @@ +# !/bin/bash + +echo "" +echo "Harmonization easyconfig" +cd /apps/easybuild +cd easyconfigs-it4i +echo -n "== easyconfigs-it4i [" +git pull --rebase >/dev/null 2>/dev/null && echo "OK]" || echo "FALSE]" +echo -n "== easyconfigs-master [" +cd ../easyconfigs-master +git pull --rebase >/dev/null 2>/dev/null && echo "OK]" || echo "FALSE]" +cd ../easyconfigs-develop +echo -n "== easyconfigs-develop [" +git pull --rebase >/dev/null 2>/dev/null && echo "OK]" || echo "FALSE]" +cd .. +echo "" diff --git a/i/ipp/ipp-2017.1.132-GCC-6.3.0-2.27.eb b/i/ipp/ipp-2017.1.132-GCC-6.3.0-2.27.eb new file mode 100644 index 00000000..64aec95b --- /dev/null +++ b/i/ipp/ipp-2017.1.132-GCC-6.3.0-2.27.eb @@ -0,0 +1,28 @@ +name = 'ipp' +version = '2017.1.132' + +homepage = 'http://software.intel.com/en-us/articles/intel-ipp/' +description = """Intel Integrated Performance Primitives (Intel IPP) is an extensive library + of multicore-ready, highly optimized software functions for multimedia, data processing, + and communications applications. Intel IPP offers thousands of optimized functions + covering frequently used fundamental algorithms.""" + +toolchain = {'name': 'dummy', 'version': 'dummy'} + +sources = ['l_ipp_%(version)s.tgz'] + +gccver = '6.3.0' +binutilsver = '2.27' +versionsuffix = '-GCC-%s-%s' % (gccver, binutilsver) + +dependencies = [ + ('GCCcore', gccver), + ('binutils', binutilsver, '', ('GCCcore', gccver)), +] + +dontcreateinstalldir = 'True' + +# license file +license_file = HOME + '/licenses/intel/license.lic' + +moduleclass = 'perf' diff --git a/i/ipp/ipp-2017.2.174-GCC-6.3.0-2.27.eb b/i/ipp/ipp-2017.2.174-GCC-6.3.0-2.27.eb new file mode 100644 index 00000000..18b9541b --- /dev/null +++ b/i/ipp/ipp-2017.2.174-GCC-6.3.0-2.27.eb @@ -0,0 +1,28 @@ +name = 'ipp' +version = '2017.2.174' + +homepage = 'http://software.intel.com/en-us/articles/intel-ipp/' +description = """Intel Integrated Performance Primitives (Intel IPP) is an extensive library + of multicore-ready, highly optimized software functions for multimedia, data processing, + and communications applications. Intel IPP offers thousands of optimized functions + covering frequently used fundamental algorithms.""" + +toolchain = {'name': 'dummy', 'version': 'dummy'} + +sources = ['l_ipp_%(version)s.tgz'] + +gccver = '6.3.0' +binutilsver = '2.27' +versionsuffix = '-GCC-%s-%s' % (gccver, binutilsver) + +dependencies = [ + ('GCCcore', gccver), + ('binutils', binutilsver, '', ('GCCcore', gccver)), +] + +dontcreateinstalldir = 'True' + +# license file +license_file = HOME + '/licenses/intel/license.lic' + +moduleclass = 'perf' diff --git a/o/OpenMPI/OpenMPI-1.10.2-GCC-4.9.3-2.25.eb b/o/OpenMPI/OpenMPI-1.10.2-GCC-4.9.3-2.25.eb new file mode 100644 index 00000000..02098bfd --- /dev/null +++ b/o/OpenMPI/OpenMPI-1.10.2-GCC-4.9.3-2.25.eb @@ -0,0 +1,36 @@ +easyblock = 'ConfigureMake' + +name = 'OpenMPI' +version = '1.10.2' + +homepage = 'http://www.open-mpi.org/' +description = """The Open MPI Project is an open source MPI-2 implementation.""" + +toolchain = {'name': 'GCC', 'version': '4.9.3-2.25'} + +sources = [SOURCELOWER_TAR_GZ] +source_urls = ['http://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads'] + +dependencies = [('hwloc', '1.11.2')] + +configopts = '--with-threads=posix --enable-shared --enable-mpi-thread-multiple --with-verbs ' +configopts += '--enable-mpirun-prefix-by-default ' # suppress failure modes in relation to mpirun path +configopts += '--with-hwloc=$EBROOTHWLOC ' # hwloc support +configopts += '--disable-dlopen ' # statically link component, don't do dynamic loading +configopts += '--with-tm=/opt/pbs/default ' # Enable PBS + +# for PBS Pro 13 +preconfigopts = 'export LIBS="-ldl" && ' + +# needed for --with-verbs +osdependencies = [('libibverbs-dev', 'libibverbs-devel')] + +libs = ["mpi_cxx", "mpi_mpifh", "mpi", "ompitrace", "open-pal", "open-rte", "vt", "vt-hyb", "vt-mpi", "vt-mpi-unify"] +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': ["include/openmpi/ompi/mpi/cxx"], +} + +moduleclass = 'mpi'