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new file: e/ETSF_IO/ETSF_IO-1.0.4-intel-2017a.eb new file: l/LAMMPS/LAMMPS-31Mar2017-intel-2017a-REAXC.eb new file: l/libxc/libxc-3.0.0-intel-2017a.eb new file: l/libxc/libxc-4.0.1-GCC-6.3.0-2.27.eb new file: l/libxc/libxc-4.0.1-intel-2017a.eb new file: l/libxc/libxc-4.0.1.eb new file: l/libxml2/libxml2-2.7.8.eb modified: n/Netgen/Netgen-6.0-beta.eb new file: o/Octopus/Octopus-7.1-intel-2017a-mpi.eb new file: o/OpenBLAS/OpenBLAS-0.2.9-LAPACK-3.5.0.eb new file: p/PFFT/PFFT-1.0.8-alpha-intel-2017a.eb new file: p/Perl/Perl-5.26.1-intel-2017a.eb new file: s/Singularity/Singularity-2.3.2-docker-fix.eb new file: s/Singularity/Singularity-2.4.eb new file: t/Tar/Tar-1.29.eb new file: t/Togl/Togl-1.7-intel-2017a.eb
46 lines
1.3 KiB
Plaintext
46 lines
1.3 KiB
Plaintext
# IT4Innovations 2017
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easyblock = 'CmdCp'
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name = 'LAMMPS'
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version = '31Mar2017'
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versionsuffix= '-REAXC'
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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': '2017a'}
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source_urls = ['https://github.com/lammps/lammps/archive']
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sources = ['stable_31Mar2017.zip']
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dependencies = [
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('tbb', '2017.6.196', '', True),
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]
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#commands = "cd lib/reax && make -f Makefile.ifort && cd ../.. && "
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commands = "cd src && make yes-user-reaxc && make yes-user-omp && make yes-user-intel && "
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commands += "sed -i -e 's/-no-offload/-qno-offload/g' MAKE/OPTIONS/Makefile.intel_cpu_intelmpi && "
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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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