Commit e4a50668 authored by Lukáš Krupčík's avatar Lukáš Krupčík
Browse files

Merge branch 'it4i-anselm'

parents 91806700 544564ea
# IT4Innovations 2017
easyblock = 'CmdCp'
name = 'LAMMPS'
version = '17Jan2018'
versionsuffix = '-CUDA'
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_17Jan2018.tar.gz']
dependencies = [
('tbb', '2017.6.196', '', True),
('CUDA', '9.0.176', '', True),
]
builddependencies = [
('Python', '2.7.13', '-base', True),
]
commands = "cd src && make lib-gpu args='-b' && make yes-gpu && "
commands += "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'
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