new file: o/OpenMPI/OpenMPI-4.1.4-NVHPC-22.7-CUDA-11.7.0.eb

modified:   q/QuantumESPRESSO/QuantumESPRESSO-7.1-NVHPC-21.9.eb

o/OpenMPI/OpenMPI-4.1.4-NVHPC-22.7-CUDA-11.7.0.eb

@@ -0,0 +1,110 @@
+# IT4Innovations 2023
+# JK
+
+name = 'OpenMPI'
+version = '4.1.4'
+
+homepage = 'https://www.open-mpi.org/'
+description = """The Open MPI Project is an open source MPI-3 implementation."""
+
+toolchain = {'name': 'NVHPC', 'version': '22.7-CUDA-11.7.0'}
+
+source_urls = ['https://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads']
+sources = [SOURCELOWER_TAR_BZ2]
+patches = [
+    'OpenMPI-4.1.1_build-with-internal-cuda-header.patch',
+    'OpenMPI-4.1.1_opal-datatype-cuda-performance.patch',
+]
+checksums = [
+    '92912e175fd1234368c8730c03f4996fe5942e7479bb1d10059405e7f2b3930d',  # openmpi-4.1.4.tar.bz2
+    # OpenMPI-4.1.1_build-with-internal-cuda-header.patch
+    '63eac52736bdf7644c480362440a7f1f0ae7c7cae47b7565f5635c41793f8c83',
+    # OpenMPI-4.1.1_opal-datatype-cuda-performance.patch
+    'b767c7166cf0b32906132d58de5439c735193c9fd09ec3c5c11db8d5fa68750e',
+]
+
+builddependencies = [
+    ('pkgconf', '1.8.0'),
+    ('Perl', '5.34.1'),
+    ('Autotools', '20220317'),
+]
+
+dependencies = [
+    ('zlib', '1.2.12'),
+    ('hwloc', '2.7.1'),
+    ('libevent', '2.1.12'),
+    ('UCX', '1.12.1'),
+    ('UCX-CUDA', '1.12.1', '-CUDA-%(cudaver)s'),
+    ('libfabric', '1.15.1'),
+    ('PMIx', '4.1.2'),
+    ('UCC', '1.0.0'),
+    ('UCC-CUDA', '1.0.0', '-CUDA-%(cudaver)s'),
+]
+
+# Update configure to include changes from the "internal-cuda" patch
+# by running a subset of autogen.pl sufficient to achieve this
+# without doing the full, long-running regeneration.
+preconfigopts = ' && '.join([
+    'cd config',
+    'autom4te --language=m4sh opal_get_version.m4sh -o opal_get_version.sh',
+    'cd ..',
+    'autoconf',
+    'autoheader',
+    'aclocal',
+    'automake',
+    ''
+])
+
+# CUDA related patches and custom configure option can be removed if CUDA support isn't wanted.
+configopts = '--with-cuda=internal '
+configopts += ' CC=pgcc CXX=pgc++ FC=pgfortran'
+
+# IT4I-specific settings
+
+configopts += '--enable-shared '
+configopts += '--enable-mpi-thread-multiple '
+configopts += '--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 '
+
+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',
+]
+
+local_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 local_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',
+   }
+elif os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   modextravars = {'OMPI_MCA_btl_openib_if_include': 'mlx5_0',
+                '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'

q/QuantumESPRESSO/QuantumESPRESSO-7.1-NVHPC-21.9.eb

@@ -69,7 +69,7 @@ elif os.environ.get("CLUSTERNAME") in ["BARBORA"]:
 # gipaw zatim neni portle na GPU
 buildopts = 'all gwl xspectra couple epw w90'
 #buildopts = 'all gwl xspectra couple epw w90' # no rule to make target 'gipaw'
-preinstallopts = ' FC=pgfortran F77=pgfortran F90=pgfortran CC=pgcc CXX=pgc++ ctest -j4 --output-on-failure -L unit && '
+#preinstallopts = ' FC=pgfortran F77=pgfortran F90=pgfortran CC=pgcc CXX=pgc++ ctest -j4 --output-on-failure -L unit && '
 
 # parallel build tends to fail
 parallel = 1