Commit 9e23fb5c authored by Lukáš Krupčík's avatar Lukáš Krupčík

new file: l/LAMMPS/LAMMPS-22Sep2017-intel-2017a.eb

	new file:   l/LAMMPS/LAMMPS-24Jul2017-intel-2017a.eb
	new file:   v/VTune/VTune-2018.eb
parent 00572f46
# IT4Innovations 2017
easyblock = 'CmdCp'
name = 'LAMMPS'
version = '22Sep2017'
homepage = 'http://lammps.sandia.gov'
description = """LAMMPS is a classical molecular dynamics code,
and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator.
Has potentials for solid-state materials (metals, semiconductors) and soft
matter (biomolecules, polymers) and coarse-grained or mesoscopic systems.
It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic,
meso, or continuum scale.
"""
toolchain = {'name': 'intel', 'version': '2017a'}
source_urls = ['https://github.com/lammps/lammps/archive']
sources = ['patch_22Sep2017.zip']
dependencies = [
('tbb', '2017.6.196', '', True),
]
commands = "cd src && make yes-kspace && make yes-manybody && make yes-molecule && "
commands += "make yes-qeq && make yes-rigid && make yes-user-misc && "
commands += "make yes-user-reaxc && make yes-user-omp && make yes-user-intel && "
commands += "sed -i -e 's/-no-offload/-qno-offload/g' MAKE/OPTIONS/Makefile.intel_cpu_intelmpi && "
commands += "make -j 16 intel_cpu_intelmpi && mv lmp_intel_cpu_intelmpi lammps"
cmds_map = [('.*', commands)]
files_to_copy = [
(['src/lammps'], 'bin'),
]
sanity_check_paths = {
'files': ['bin/lammps'],
'dirs': [''],
}
moduleclass = 'chem'
# IT4Innovations 2017
easyblock = 'CmdCp'
name = 'LAMMPS'
version = '24Jul2017'
homepage = 'http://lammps.sandia.gov'
description = """LAMMPS is a classical molecular dynamics code,
and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator.
Has potentials for solid-state materials (metals, semiconductors) and soft
matter (biomolecules, polymers) and coarse-grained or mesoscopic systems.
It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic,
meso, or continuum scale.
"""
toolchain = {'name': 'intel', 'version': '2017a'}
source_urls = ['https://github.com/lammps/lammps/archive']
sources = ['patch_24Jul2017.zip']
dependencies = [
('tbb', '2017.6.196', '', True),
]
commands = "cd src && make yes-kspace && make yes-manybody && make yes-molecule && "
commands += "make yes-qeq && make yes-rigid && make yes-user-misc && "
commands += "make yes-user-reaxc && make yes-user-omp && make yes-user-intel && "
commands += "sed -i -e 's/-no-offload/-qno-offload/g' MAKE/OPTIONS/Makefile.intel_cpu_intelmpi && "
commands += "make -j 16 intel_cpu_intelmpi && mv lmp_intel_cpu_intelmpi lammps"
cmds_map = [('.*', commands)]
files_to_copy = [
(['src/lammps'], 'bin'),
]
sanity_check_paths = {
'files': ['bin/lammps'],
'dirs': [''],
}
moduleclass = 'chem'
name = 'VTune'
version = '2018'
homepage = 'http://software.intel.com/en-us/intel-vtune-amplifier-xe'
description = "Intel VTune Amplifier XE 2016 is the premier performance profiler for C, C++, C#, Fortran, Assembly and Java."
toolchain = {'name': 'dummy', 'version': ''}
sources = ['vtune_amplifier_%(version)s.tar.gz']
dontcreateinstalldir = 'True'
# license file
license_file = '/apps/licenses/intel/license.lic'
sanity_check_paths = {
'files': [],
'dirs': ['vtune_amplifier_2018.0.2.525261', 'modules'],
}
# Do necessary post-install steps to build VTune kernel modules
postinstallcmds = [
'mkdir %(installdir)s/modules',
'cd %(installdir)s/vtune_amplifier/sepdk/src/ && '
'./build-driver --install-dir=%(installdir)s/modules --non-interactive',
]
moduleclass = 'tools'
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