Commit 3543423b authored by Lukáš Krupčík's avatar Lukáš Krupčík

Merge branch 'it4i-salomon'

parents 0258214b ec0767dc
name = 'GROMACS'
version = '5.1.4'
versionsuffix = '-hybrid-single-PLUMED-v2'
homepage = 'http://www.gromacs.org'
description = """GROMACS is a versatile package to perform molecular dynamics,
i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles."""
toolchain = {'name': 'foss', 'version': '2016a'}
toolchainopts = {'openmp': True, 'usempi': True}
source_urls = ['ftp://ftp.gromacs.org/pub/gromacs/']
sources = [SOURCELOWER_TAR_GZ]
preconfigopts = 'plumed patch -p -e gromacs-5.1.4 &&'
configopts = ' -DGMX_GPU=OFF -DBUILD_SHARED_LIBS=OFF -DGMX_PREFER_STATIC_LIBS=ON -DGMX_DOUBLE=OFF -DGMX_SIMD=AVX2_256 -DGMX_BUILD_OWN_FFTW=ON -DGMX_MPI=ON'
builddependencies = [
('CMake', '3.5.2'),
]
dependencies = [
('Boost', '1.61.0', '-serial'),
('PLUMED', '2.3.0')
]
sanity_check_paths = {
'files': ['bin/gmx_mpi'],
'dirs': [''],
}
moduleclass = 'bio'
# IT4Innovations 2017
easyblock = 'CmdCp'
name = 'LAMMPS'
version = '17Jan2018'
versionsuffix = '-MIC'
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']
patches = [
'LAMMPS-Makefile.intel_coprocessor.patch',
]
dependencies = [
('tbb', '2017.6.196', '', True),
]
builddependencies = [
('Python', '2.7.13', '-base', True),
('CMake', '3.5.2', '', True)
]
maxparallel = 1
commands = "cd src && "
commands += "make lib-reax args='-m ifort' && make yes-reax && "
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 += "make yes-user-phonon && make yes-kokkos && "
commands += "make -j 16 intel_coprocessor && mv lmp_intel_coprocessor lammps"
cmds_map = [('.*', commands)]
files_to_copy = [
(['src/lammps'], 'bin'),
]
sanity_check_paths = {
'files': ['bin/lammps'],
'dirs': [''],
}
modluafooter = 'add_property("arch","mic-offload")'
moduleclass = 'chem'
--- src/MAKE/OPTIONS/Makefile.intel_coprocessor.orig 2018-01-17 21:00:48.000000000 +0100
+++ src/MAKE/OPTIONS/Makefile.intel_coprocessor 2018-01-26 13:16:05.178751386 +0100
@@ -15,7 +15,7 @@
DEPFLAGS = -M
LINK = mpiicpc
-LINKFLAGS = -g -O3 -xHost -qopenmp -qoffload
+LINKFLAGS = -g -O3 –xMIC-AVX512 -qopenmp -qoffload
LIB = -ltbbmalloc
SIZE = size
@@ -23,6 +23,9 @@
ARFLAGS = -rc
SHLIBFLAGS = -shared
+KOKKOS_DEVICES = OpenMP
+KOKKOS_ARCH = KNC
+KOKKOS_USE_TPLS=librt
# ---------------------------------------------------------------------
# LAMMPS-specific settings, all OPTIONAL
# specify settings for LAMMPS features you will use
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