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f616b0001f
new file: l/LAMMPS/LAMMPS-20181212-lompstub.patch modified: l/LAMMPS/LAMMPS-20190218-intel-2017c.eb
58 lines
1.7 KiB
Plaintext
58 lines
1.7 KiB
Plaintext
# IT4Innovations 2017
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easyblock = 'CmdCp'
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name = 'LAMMPS'
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version = '20181212'
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homepage = 'http://lammps.sandia.gov'
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description = """LAMMPS is a classical molecular dynamics code,
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and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator.
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Has potentials for solid-state materials (metals, semiconductors) and soft
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matter (biomolecules, polymers) and coarse-grained or mesoscopic systems.
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It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic,
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meso, or continuum scale.
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"""
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toolchain = {'name': 'intel', 'version': '2017c'}
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toolchainopts = {'pic': True, 'usempi': True}
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source_urls = ['https://github.com/lammps/lammps/archive']
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sources = ['stable_12Dec2018.tar.gz']
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patches = ['LAMMPS-20181212-lompstub.patch']
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dependencies = [
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('tbb', '2017.6.196', '', True),
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('gperftools', '2.7', '', True),
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]
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builddependencies = [
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('Py', '3.6', '', True),
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('CMake', '3.13.1', '', True),
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]
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commands = "cd src && export LC_ALL='en_US.utf8' && "
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commands += "make lib-reax args='-m ifort' && "
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commands += "make lib-meam args='-m ifort' && "
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commands += "make yes-reax && make yes-meam && "
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commands += "make yes-kokkos && "
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commands += "make yes-user-phonon && make yes-misc && make yes-user-meamc && "
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commands += "make yes-kspace && make yes-manybody && make yes-molecule && "
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commands += "make yes-qeq && make yes-rigid && make yes-user-misc && "
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commands += "make yes-user-reaxc && make yes-user-omp && "
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commands += "make -j 16 intel_cpu_intelmpi && mv lmp_intel_cpu_intelmpi lammps"
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cmds_map = [('.*', commands)]
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files_to_copy = [
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(['src/lammps'], 'bin'),
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]
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sanity_check_paths = {
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'files': ['bin/lammps'],
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'dirs': [''],
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}
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moduleclass = 'chem'
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