mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-15 19:28:06 +01:00
0c35a58c35
new file: g/GROMACS/GROMACS-2018.1-intel-2017c-hybrid-single-PLUMED.eb new file: g/GROMACS/GROMACS-2018.3-intel-2017c-hybrid-single-PLUMED.eb new file: p/PLUMED/PLUMED-2.4.2-intel-2017c.eb Former-commit-id: dbbb5aed810ab212c041daaff6eaf84bb1e56ad7
37 lines
1006 B
Plaintext
37 lines
1006 B
Plaintext
# IT4Innovations 2018
|
|
|
|
name = 'GROMACS'
|
|
version = '2018.3'
|
|
versionsuffix = '-hybrid-single-PLUMED'
|
|
|
|
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': 'intel', 'version': '2017c'}
|
|
toolchainopts = {'openmp': True, 'usempi': True}
|
|
|
|
source_urls = ['http://ftp.gromacs.org/pub/gromacs/']
|
|
sources = [SOURCELOWER_TAR_GZ]
|
|
|
|
#preconfigopts = 'plumed patch -p -e gromacs-2016.5 &&'
|
|
#preconfigopts = 'plumed patch -p --runtime &&'
|
|
|
|
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', '3.9.1', '', True),
|
|
]
|
|
|
|
dependencies = [
|
|
('Boost', '1.68.0', '-serial'),
|
|
('PLUMED', '2.4.2')
|
|
]
|
|
|
|
sanity_check_paths = {
|
|
'files': ['bin/gmx_mpi'],
|
|
'dirs': [''],
|
|
}
|
|
|
|
moduleclass = 'bio'
|