From 503f5a736fd5cf0c81a6a0669e2aff9d8b10dbea Mon Sep 17 00:00:00 2001 From: easybuild Date: Thu, 26 Jan 2023 10:39:54 +0100 Subject: [PATCH] new file: i/impi/impi-2021.7.1-intel-compilers-2022.2.1.eb new file: i/intel-compilers/intel-compilers-2022.2.1.eb modified: q/QuantumESPRESSO/QuantumESPRESSO-7.1-NVHPC-21.9.eb --- .../impi-2021.7.1-intel-compilers-2022.2.1.eb | 40 ++++++++ i/intel-compilers/intel-compilers-2022.2.1.eb | 96 +++++++++++++++++++ .../QuantumESPRESSO-7.1-NVHPC-21.9.eb | 4 +- 3 files changed, 138 insertions(+), 2 deletions(-) create mode 100644 i/impi/impi-2021.7.1-intel-compilers-2022.2.1.eb create mode 100644 i/intel-compilers/intel-compilers-2022.2.1.eb diff --git a/i/impi/impi-2021.7.1-intel-compilers-2022.2.1.eb b/i/impi/impi-2021.7.1-intel-compilers-2022.2.1.eb new file mode 100644 index 00000000..e192321d --- /dev/null +++ b/i/impi/impi-2021.7.1-intel-compilers-2022.2.1.eb @@ -0,0 +1,40 @@ +# IT4Innovations 2023 +# JK + +name = 'impi' +version = '2021.7.1' + +homepage = 'https://software.intel.com/content/www/us/en/develop/tools/mpi-library.html' +description = "Intel MPI Library, compatible with MPICH ABI" + +toolchain = {'name': 'intel-compilers', 'version': '2022.2.1'} + +# see https://software.intel.com/content/www/us/en/develop/articles/oneapi-standalone-components.html +source_urls = ['https://registrationcenter-download.intel.com/akdlm/irc_nas/19010/'] +sources = ['l_mpi_oneapi_p_%(version)s.16815_offline.sh'] +checksums = ['90e7804f2367d457cd4cbf7aa29f1c5676287aa9b34f93e7c9a19e4b8583fff7'] + +dependencies = [('UCX', '1.13.1')] + +accept_eula = True + +modextravars = { + "I_MPI_OFI_PROVIDER": "MLX", + "FI_PROVIDER": "verbs", + "I_MPI_CC": "icc", + "I_MPI_CXX": "icpc", + "I_MPI_F77": "ifort", + "I_MPI_F90": "ifort", + "I_MPI_FC": "ifort", + "I_MPI_HYDRA_BOOTSTRAP": "ssh", +} + +modaliases = { + "mpigcc": "mpigcc -cc=gcc", + "mpigxx": "mpigxx -cxx=g++", + "mpiicc": "mpiicc -cc=icc", + "mpiicpc":"mpiicpc -cxx=icpc", + "mpiifort": "mpiifort -f90=ifort", +} + +moduleclass = 'mpi' diff --git a/i/intel-compilers/intel-compilers-2022.2.1.eb b/i/intel-compilers/intel-compilers-2022.2.1.eb new file mode 100644 index 00000000..78258ee0 --- /dev/null +++ b/i/intel-compilers/intel-compilers-2022.2.1.eb @@ -0,0 +1,96 @@ +# IT4Innovations 2023 +# JK + +name = 'intel-compilers' +version = '2022.2.1' + +homepage = 'https://software.intel.com/content/www/us/en/develop/tools/oneapi/hpc-toolkit.html' +description = "Intel C, C++ & Fortran compilers (classic and oneAPI)" + +toolchain = SYSTEM + +# see https://software.intel.com/content/www/us/en/develop/articles/oneapi-standalone-components.html +sources = [ + { + 'source_urls': ['https://registrationcenter-download.intel.com/akdlm/irc_nas/19030/'], + 'filename': 'l_dpcpp-cpp-compiler_p_%(version)s.16991_offline.sh', + }, + { + 'source_urls': ['https://registrationcenter-download.intel.com/akdlm/irc_nas/18998/'], + 'filename': 'l_fortran-compiler_p_%(version)s.16992_offline.sh', + }, +] +checksums = [ + {'l_dpcpp-cpp-compiler_p_2022.2.1.16991_offline.sh': + '3f0f02f9812a0cdf01922d2df9348910c6a4cb4f9dfe50fc7477a59bbb1f7173'}, + {'l_fortran-compiler_p_2022.2.1.16992_offline.sh': + '64f1d1efbcdc3ac2182bec18313ca23f800d94f69758db83a1394490d9d4b042'}, +] + +local_gccver = '12.2.0' +dependencies = [ + ('GCCcore', local_gccver), + ('binutils', '2.39', '', ('GCCcore', local_gccver)), +] + +license_file = '/apps/licenses/intel/license.lic' +accept_eula = True + +import os +if os.environ.get("CLUSTERNAME") in ["KAROLINA"]: + modextravars = { + "DEBUGFLAGS": "-O0 -g", + "CC": "icc", + "CXX": "icpc", + "F77": "ifort", + "F90": "ifort", + "FC": "ifort", + "OPTFLAGS": "-O3 -fPIC -march=core-avx2", + "CXXFLAGS": "-O3 -fPIC -march=core-avx2", + "CFLAGS": "-O3 -fPIC -march=core-avx2", + "FCFLAGS": "-O3 -fPIC -march=core-avx2", + "FFLAGS": "-O3 -fPIC -march=core-avx2", + "EASYBUILD_OPTARCH": "march=core-avx2", + } +elif os.environ.get("CLUSTERNAME") in ["BARBORA"]: + modextravars = { + "CC": "icc", + "CXX": "icpc", + "F77": "ifort", + "F90": "ifort", + "FC": "ifort", + "OPTFLAGS": "-O3 -xHost -ip", + } +elif os.environ.get("CLUSTERNAME") in ["CS"]: + if os.environ.get("MFLAGS") in ["avx2"]: + modextravars = { + "DEBUGFLAGS": "-O0 -g", + "CC": "icc", + "CXX": "icpc", + "F77": "ifort", + "F90": "ifort", + "FC": "ifort", + "OPTFLAGS": "-O3 -fPIC -march=core-avx2", + "CXXFLAGS": "-O3 -fPIC -march=core-avx2", + "CFLAGS": "-O3 -fPIC -march=core-avx2", + "FCFLAGS": "-O3 -fPIC -march=core-avx2", + "FFLAGS": "-O3 -fPIC -march=core-avx2", + "EASYBUILD_OPTARCH": "march=core-avx2", + } + elif os.environ.get("MFLAGS") in ["avx512"]: + modextravars = { + "DEBUGFLAGS": "-O0 -g", + "CC": "icc", + "CXX": "icpc", + "F77": "ifort", + "F90": "ifort", + "FC": "ifort", + "OPTFLAGS": "-O3 -fPIC -march=core-avx512", + "CXXFLAGS": "-O3 -fPIC -march=core-avx512", + "CFLAGS": "-O3 -fPIC -march=core-avx512", + "FCFLAGS": "-O3 -fPIC -march=core-avx512", + "FFLAGS": "-O3 -fPIC -march=core-avx512", + "EASYBUILD_OPTARCH": "march=core-avx512", + } + +moduleclass = 'compiler' diff --git a/q/QuantumESPRESSO/QuantumESPRESSO-7.1-NVHPC-21.9.eb b/q/QuantumESPRESSO/QuantumESPRESSO-7.1-NVHPC-21.9.eb index fd6fc660..ea94a723 100644 --- a/q/QuantumESPRESSO/QuantumESPRESSO-7.1-NVHPC-21.9.eb +++ b/q/QuantumESPRESSO/QuantumESPRESSO-7.1-NVHPC-21.9.eb @@ -67,9 +67,9 @@ elif os.environ.get("CLUSTERNAME") in ["BARBORA"]: configopts += '-DNVFORTRAN_CUDA_CC=70 ' # gipaw zatim neni portle na GPU -buildopts = 'all want gwl xspectra couple epw w90' +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