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

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'),

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 ""

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'

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'

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'