From 20867a2f239c44da777b2fedad6d24f9fe3b0dfb Mon Sep 17 00:00:00 2001 From: Lukas Krupcik Date: Mon, 19 Aug 2024 10:30:55 +0200 Subject: [PATCH] new file: c/CUDA/CUDA-12.6.0.eb new file: e/ELPA/ELPA-2018.05.001-foss-2022b.eb modified: m/MRCC/MRCC-2023-08-intel-2021b.eb modified: o/OpenMX/OpenMX-3.9-foss-2022b.eb --- c/CUDA/CUDA-12.6.0.eb | 17 ++++++++++ e/ELPA/ELPA-2018.05.001-foss-2022b.eb | 36 ++++++++++++++++++++ m/MRCC/MRCC-2023-08-intel-2021b.eb | 18 ++-------- o/OpenMX/OpenMX-3.9-foss-2022b.eb | 48 ++++++++++++++++++++++----- 4 files changed, 95 insertions(+), 24 deletions(-) create mode 100644 c/CUDA/CUDA-12.6.0.eb create mode 100644 e/ELPA/ELPA-2018.05.001-foss-2022b.eb diff --git a/c/CUDA/CUDA-12.6.0.eb b/c/CUDA/CUDA-12.6.0.eb new file mode 100644 index 00000000..a6303235 --- /dev/null +++ b/c/CUDA/CUDA-12.6.0.eb @@ -0,0 +1,17 @@ +name = 'CUDA' +version = '12.6.0' +local_nv_version = '560.28.03' + +homepage = 'https://developer.nvidia.com/cuda-toolkit' +description = """CUDA (formerly Compute Unified Device Architecture) is a parallel + computing platform and programming model created by NVIDIA and implemented by the + graphics processing units (GPUs) that they produce. CUDA gives developers access + to the virtual instruction set and memory of the parallel computational elements in CUDA GPUs.""" + +toolchain = SYSTEM + +source_urls = ['https://developer.download.nvidia.com/compute/cuda/%(version)s/local_installers/'] +sources = ['cuda_%%(version)s_%s_linux%%(cudaarch)s.run' % local_nv_version] +checksums = ['9223c4af3aebe4a7bbed9abd9b163b03a1b34b855fbc2b4a0d1b706ac09a5a16'] + +moduleclass = 'system' diff --git a/e/ELPA/ELPA-2018.05.001-foss-2022b.eb b/e/ELPA/ELPA-2018.05.001-foss-2022b.eb new file mode 100644 index 00000000..4c01871f --- /dev/null +++ b/e/ELPA/ELPA-2018.05.001-foss-2022b.eb @@ -0,0 +1,36 @@ +## +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# +# Authors:: Inge Gutheil , Alan O'Cais +# License:: MIT/GPL +# +## + +name = 'ELPA' +version = '2018.05.001' + +homepage = 'https://elpa.rzg.mpg.de' +description = """Eigenvalue SoLvers for Petaflop-Applications .""" + +toolchain = {'name': 'foss', 'version': '2022b'} +toolchainopts = {'openmp': True, 'usempi': True} + +source_urls = ['https://elpa.rzg.mpg.de/software/tarball-archive/Releases/%(version)s/'] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['a76c3402eb9d1c19b183aedabde8c20f4cfa4692e73e529384207926aec04985'] + +builddependencies = [ + ('Autotools', '20220317'), + # remove_xcompiler script requires 'python' command, + ('Python', '3.10.8'), +] + +buildopts = 'FCFLAGS="-fallow-argument-mismatch"' + + +# When building in parallel, the file test_setup_mpi.mod is sometimes +# used before it is built, leading to an error. This must be a bug in +# the makefile affecting parallel builds. +maxparallel = 1 + +moduleclass = 'math' diff --git a/m/MRCC/MRCC-2023-08-intel-2021b.eb b/m/MRCC/MRCC-2023-08-intel-2021b.eb index a2f565a7..08f3f88c 100644 --- a/m/MRCC/MRCC-2023-08-intel-2021b.eb +++ b/m/MRCC/MRCC-2023-08-intel-2021b.eb @@ -13,7 +13,8 @@ toolchain = {'name': 'intel', 'version': '2021b'} sources = ['mrcc.2023-08-28.tar.gz'] -checksums = ['8c07f9e7b2b63f3a9f02bba0d5b3b5b36a5c9f50f3fbcf4e923f0aae6d8e0c5d'] +# checksums = ['8c07f9e7b2b63f3a9f02bba0d5b3b5b36a5c9f50f3fbcf4e923f0aae6d8e0c5d'] +checksums = ['fbeaed93c1e4a1137d3940ef6eb1cd3a12e42ea50db6c9a746d5a96d0c2ec854'] dependencies = [ ('libfabric', '1.13.2'), @@ -21,14 +22,6 @@ dependencies = [ ] -#files_to_copy = [ -<<<<<<< HEAD - # (['*'], 'bin'), -======= - # (['*'], 'bin'), ->>>>>>> 9c166a31255ca3843c5be0562044068efc0b620c -#] - sanity_check_paths = { 'files': ['prog/mrcc'], @@ -40,13 +33,6 @@ sanity_check_paths = { buildcmd = './apps/all/MRCC/2023.08-intel-2021b/ Intel -pOMP -pMPI=IntelMPI -llibxc -lpcm -f/apps/all/MRCC/2023.08-intel-2021b/prog/mrcc' -<<<<<<< HEAD -#build_cmd = './apps/all/MRCC/2023.08-intel-2021b/bin/build.mrcc Intel -pOMP -pMPI=OpenMPI -f/apps/all/MRCC/2023.08-intel-2021b/prog/mrcc -j 72' -#build_cmd = './build.mrcc Intel -pOMP -pMPI=OpenMPI -f${SOURCES[0].installdir}/prog/mrcc -j 72' -#build_cmd = '.${INSTALLDIR}/bin/build.mrcc -f${INSTALLDIR}/prog/mrcc' - -======= ->>>>>>> 9c166a31255ca3843c5be0562044068efc0b620c moduleclass = 'chem' diff --git a/o/OpenMX/OpenMX-3.9-foss-2022b.eb b/o/OpenMX/OpenMX-3.9-foss-2022b.eb index 97234f9f..8d7acf6f 100644 --- a/o/OpenMX/OpenMX-3.9-foss-2022b.eb +++ b/o/OpenMX/OpenMX-3.9-foss-2022b.eb @@ -1,9 +1,12 @@ # IT4Innovations # LK 2023 +# BS edit name = 'OpenMX' version = '3.9' +easyblock = 'MakeCp' + homepage = 'http://www.openmx-square.org/index.html' description = """OpenMX (Open source package for Material eXplorer) is a software package for nano-scale material simulations based on density functional @@ -15,35 +18,64 @@ toolchain = {'name': 'foss', 'version': '2022b'} toolchainopts = {'usempi': True, 'openmp': True} source_urls = [ - 'http://t-ozaki.issp.u-tokyo.ac.jp/openmx%(version).tar.gz', + 'https://www.openmx-square.org/', 'http://www.openmx-square.org/bugfixed/21Oct17/' ] sources = [ { - 'filename': 'openmx%(version).tgz', - 'extract_cmd': 'mkdir -p %(builddir)s/openmx-%(version) && tar xzvf %s --strip-components=1 -C $_', + 'filename': 'openmx3.9.tar.gz', + 'extract_cmd': 'mkdir -p %(builddir)s/openmx3.9 && tar xzvf %s --strip-components=1 -C $_', }, { - 'filename': 'patch%(version).9.tar.gz', + 'filename': 'patch3.9.9.tar.gz', 'download_filename': 'patch%(version).9.tar.gz', 'source_urls': ['http://www.openmx-square.org/bugfixed/21Oct17/'] }, ] checksums = [ - '27bb56bd4d1582d33ad32108fb239b546bdd1bdffd6f5b739b4423da1ab93ae', # openmx3.9.tar.gz - '20cccc4e3412a814a53568f400260e90f79f0bfb7e2bed84447fe071b26edd3', # patch3.9.9.tar.gz + '27bb56bd4d1582d33ad32108fb239b546bdd1bdffd6f5b739b4423da1ab93ae2', # openmx3.9.tar.gz + '20cccc4e3412a814a53568f400260e90f79f0bfb7e2bed84447fe071b26edd38', # patch3.9.9.tar.gz ] dependencies = [ ('LAPACK', '3.10.0'), ('ELPA', '2022.05.001'), + ('FFTW', '3.3.10'), + ('OpenMPI', '4.1.4'), + ('OpenBLAS', '0.3.21'), ] + +files_to_copy = [ + ('%(sourcepath)s/*', '%(builddir)s/openmx3.9/source'), + ('%(sourcepath)s/kpoint.in', '%(sourcepath)s/openmx3.9/work') +] + +#build_cmd = 'cd %(builddir)s/openmx3.9/source && sed -i "s/-xHOST//g" makefile && sed -i "s/-ip//g" makefile && make CFLAGS="-O3 -no-prec-div -fopenmp"' + + +#build_cmd = 'cd %(builddir)s/openmx3.9/source && sed -i "s/-xHOST//g" makefile && sed -i "s/-ip//g" makefile && sed -i "s/-qopenmp/-fopenmp/g" makefile && sed -i "s/-no-prec-div//g" makefile && make CFLAGS="-O3 -fopenmp"' + + +#build_cmd = 'cd %(builddir)s/openmx3.9/source && sed -i "s/-xHOST//g" makefile && sed -i "s/-ip//g" makefile && sed -i "s/-qopenmp/-fopenmp/g" makefile && sed -i "s/-no-prec-div//g" makefile && sed -i "s|-I/opt/intel/mkl/include/fftw|-I/apps/all/FFTW/3.3.10-GCC-12.2.0/include|g" makefile && sed -i "s|-I./elpa-2018.05.001|-I/apps/all/ELPA/2022.05.001-foss-2022b/include|g" makefile && make CFLAGS=\"-O3 -fopenmp\"' + + + # The third party packages should be installed separately and added as # dependencies. The exception is w90, which is force built -buildopts = 'all' + +#buildopts = 'all' + +build_cmd = 'cd %(builddir)s/openmx3.9/source && make' +buildopts = 'CFLAGS="-O3 -fopenmp" \ + FCFLAGS="-O3 -fopenmp -fno-range-check -fdefault-real-8 -fdefault-double-8 -fallow-argument-mismatch" \ + CC="mpicc -O3 -fopenmp -I/apps/all/FFTW/3.3.10-GCC-12.2.0/include" \ + FC="mpif90 -O3 -fopenmp" \ + LIBS="-L/apps/all/OpenBLAS/0.3.21-GCC-12.2.0/lib -lopenblas -L/apps/all/FFTW/3.3.10-GCC-12.2.0/lib -lfftw3 -L/apps/all/ELPA/2022.05.001-foss-2022b/lib -lelpa -lpthread -lm -ldl" \ + MPIFC=mpif90 \ + MPICC=mpicc' # parallel build tends to fail -parallel = 1 +parallel = 0 moduleclass = 'chem'