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modified: o/OpenMPI/OpenMPI-3.1.4-GCC-8.3.0-2.32.eb

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modified:   v/VASP/VASP-5.4.4-intel-2020a-mkl=sequential.eb
This commit is contained in:
Lukáš Krupčík 2020-06-01 14:14:46 +02:00
parent ffd6d9f074
commit 2cf5358693
2 changed files with 12 additions and 27 deletions
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36
o/OpenMPI/OpenMPI-3.1.4-GCC-8.3.0-2.32.eb
View File

@ -1,4 +1,5 @@
# IT4Innovations 2019
# IT4Innovations 2020
# LK
easyblock = 'ConfigureMake'
@ -18,25 +19,16 @@ dependencies = [
('hwloc', '1.11.7'),
('zlib', '1.2.11', '', True),
('libxml2', '2.9.4', '', True),
('UCX', '1.6.1'),
]
#configopts = '--enable-shared --enable-mpi-thread-multiple --with-verbs '
# suppress failure modes in relation to mpirun path
#configopts += '--enable-mpirun-prefix-by-default '
#configopts += '--with-hwloc=$EBROOTHWLOC ' # hwloc support
# configopts += '--disable-dlopen ' # dont disable dlopen!
# https://github.com/open-mpi/ompi/issues/3630
configopts = '--with-tm=/opt/pbs ' # Enable PBS
#configopts += '--enable-mpi-java ' # Java support RT#4090
#configopts += '--enable-mpi-cxx ' # Enable building the C++ MPI bindings
configopts = '--enable-shared --enable-mpi-thread-multiple --with-verbs '
configopts += '--enable-mpirun-prefix-by-default '
configopts += '--with-hwloc=$EBROOTHWLOC ' # hwloc support
configopts += '--with-tm=/opt/pbs ' # Enable PBS
configopts += '--enable-mpi-cxx ' # Enable building the C++ MPI bindings
configopts += '--with-ucx=$EBROOTUCX '
# for PBS Pro 13
#preconfigopts = 'export LIBS="-ldl" && '
# to enable SLURM integration (site-specific)
# configopts += '--with-slurm --with-pmi=/usr/include/slurm --with-pmi-libdir=/usr'
# needed for --with-verbs
osdependencies = [('libibverbs-dev', 'libibverbs-devel', 'rdma-core-devel')]
libs = ["mpi_mpifh", "mpi", "ompitrace", "open-pal", "open-rte"]
@ -51,15 +43,9 @@ sanity_check_paths = {
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',
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'

3
v/VASP/VASP-5.4.4-intel-2020a-mkl=sequential.eb
View File

@ -37,14 +37,13 @@ prebuildopts += 'sed -i "s|\$(MKLROOT)/interfaces/fftw3xf|\$(FFTW_LIB_DIR)|" mak
prebuildopts += 'sed -i "s|-mkl=sequential ||" makefile.include && '
# OFLAG = -O2 -xAVX
prebuildopts += 'sed -i "s|OFLAG = -O2|OFLAG = -O3 -ip -xHost|" makefile.include && '
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 && '
prebuildopts += 'sed -i "s|FCL = mpiifort -lstdc++|FCL = mpiifort -mkl=sequential -lstdc++|" makefile.include && '
# VASP uses LIBS as a list of folders
prebuildopts += 'unset LIBS && '