[LAMMPS] [package list]

LAMMPS/29Oct20-cpeGNU-21.08-minimal (LAMMPS-29Oct20-cpeGNU-21.08-minimal.eb)

This software is archived in the LUMI-EasyBuild-contrib GitHub repository as easybuild/easyconfigs/__archive__/l/LAMMPS/LAMMPS-29Oct20-cpeGNU-21.08-minimal.eb. The corresponding module would be LAMMPS/29Oct20-cpeGNU-21.08-minimal.

# Contributed by TWR and Luca Marsella (CSCS)
# Adapted by Kurt Lust (kurt.lust@uantwerpen.be) for use on LUMI
#
easyblock = 'CMakeMake'

local_FFmpeg_version =       '4.3.3'         # https://ffmpeg.org/download.html#releases
local_libjpegturbo_version = '2.1.0'         # https://github.com/libjpeg-turbo/libjpeg-turbo/releases
local_libpng_version =       '1.6.37'        # http://www.libpng.org/pub/png/libpng.html
local_zstd_version =         '1.5.0'         # https://github.com/facebook/zstd/releases

name =          'LAMMPS'
version =       '29Oct20'
versionsuffix = '-minimal'

homepage = 'https://www.lammps.org/'

whatis = [
    'Description: LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is a classical molecular dynamics simulation code designed for HPC systems'
]

description = """
LAMMPS is a classical molecular dynamics code with a focus on materials
modeling. It's an acronym for Large-scale Atomic/Molecular Massively
Parallel Simulator.

LAMMPS 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.

LAMMPS runs on single processors or in parallel using message-passing
techniques and a spatial-decomposition of the simulation domain. Many of
its models have versions that provide accelerated performance on CPUs, GPUs,
and Intel Xeon Phis. The code is designed to be easy to modify or extend
 with new functionality.

LAMMPS is distributed as an open source code under the terms of the GPLv2.

This module provides a rather minimal setup of LAMMPS, based on the setup
used at CSCS. The only currently enabled packages are COMPRESS, MPIIO and
PYTHON. It is based on MPI.
"""

toolchain =     {'name': 'cpeGNU', 'version': '21.08'}
toolchainopts = {'usempi': True, 'verbose': False, 'openmp': True}

source_urls = ['https://github.com/%(namelower)s/%(namelower)s/archive']
sources =     ['stable_29Oct2020.tar.gz']

builddependencies = [
    ('buildtools', '%(toolchain_version)s', '', True),
]

dependencies = [
    ('cray-python',   EXTERNAL_MODULE),
    ('FFmpeg',        local_FFmpeg_version), # 4.4.1 is out but let's stay on the safe side for now.
    ('libjpeg-turbo', local_libjpegturbo_version),
    ('libpng',        local_libpng_version),
    ('zstd',          local_zstd_version),
]

# see https://lammps.sandia.gov/doc/Build_package.html#cmake-presets
configopts  = '-C ../%(namelower)s-stable_29Oct2020/cmake/presets/nolib.cmake '
configopts += '-DBUILD_MPI=Yes -DCMAKE_CXX_COMPILER:STRING=CC -DLAMMPS_MACHINE=mpi -DMPICXX=CC '
configopts += '-DWITH_JPEG=ON -DWITH_PNG=ON -DWITH_FFMPEG=ON '
# Enabled packages
configopts += '-DPKG_COMPRESS=ON -DPKG_MPIIO=ON -DPKG_PYTHON=ON '
# Packages explicitly turned off
configopts += '-DPKG_USER-INTEL=OFF '

# fix missing cray-python lib in LD_LIBRARY_PATH
modluafooter = 'prepend_path("LD_LIBRARY_PATH",pathJoin(os.getenv("CRAY_PYTHON_PREFIX"), "lib"))'
# folder with CMakeLists.txt relative to the unpacked tarball
srcdir = 'cmake'

sanity_check_paths = {
    'files': ['bin/lmp_mpi'],
    'dirs':  [],
}

moduleclass = 'chem'

[LAMMPS] [package list]