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55 lines
1.5 KiB
Plaintext
55 lines
1.5 KiB
Plaintext
# IT4Innovations 2020
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easyblock = 'CmdCp'
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name = 'LAMMPS'
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version = '20200109'
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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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source_urls = ['https://github.com/lammps/lammps/archive']
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sources = ['patch_9Jan2020.tar.gz']
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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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# deprecated MEAM, REAX
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local_commands = "cd src && "
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local_commands += "make yes-kokkos && make yes-user-meamc && "
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local_commands += "make yes-user-phonon && make yes-misc && "
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local_commands += "make yes-kspace && make yes-manybody && make yes-molecule && "
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local_commands += "make yes-qeq && make yes-rigid && make yes-user-misc && "
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local_commands += "make yes-user-reaxc && make yes-user-omp && "
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local_commands += "make yes-spin && "
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local_commands += "make -j 16 intel_cpu_intelmpi && mv lmp_intel_cpu_intelmpi lammps"
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cmds_map = [('.*', local_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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