Commit e6e62b82 authored by Lukáš Krupčík's avatar Lukáš Krupčík
Browse files

Salomon ... Oprava OpenMPI/1.10.2-GCC-4.9.3-2.25 && GROMACS/5.1.4-foss-2016a-hybrid-single-PLUMED

parent 24bfd69f
......@@ -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'),
......
# !/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 ""
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'
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'
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'
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