# Contributed by 
# Luca Marsella (CSCS)
# Guilherme Peretti-Pezzi (CSCS)
#
# Copyright:: Copyright 2012-2013 University of Luxembourg / LCSB, Cyprus Institute / CaSToRC, Ghent University
# Authors::   Wiktor Jurkowski <wiktor.jurkowski@uni.lu>, Fotis Georgatos <fotis.georgatos@uni.lu>, \
#             George Tsouloupas <g.tsouloupas@cyi.ac.cy>, Kenneth Hoste
# License::   MIT/GPL
# $Id$
#
# This work implements a part of the HPCBIOS project and is a component of the policy:
# http://hpcbios.readthedocs.org/en/latest/HPCBIOS_2012-93.html

name = 'GROMACS'
version = "5.1.2"
cudaversion = '7.0.28'
versionsuffix = '-cuda-%s-hybrid' % cudaversion

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': 'CrayGNU', 'version': '2016.03'}
toolchainopts = {'usempi': True, 'openmp': True, 'pic': True, 'verbose': False}

source_urls = ['ftp://ftp.gromacs.org/pub/gromacs/']
sources = [SOURCELOWER_TAR_GZ]

configopts = '-DCUDA_NVCC_FLAGS="-arch sm_35"'

builddependencies = [
    ('CMake', '3.5.0'),
    ('cudatoolkit/%s-1.0502.10742.5.1' % cudaversion, EXTERNAL_MODULE),
    ('fftw/3.3.4.3', EXTERNAL_MODULE),
    ('Boost', '1.60.0', '-Python-2.7.11'),
    ('libxml2', '2.9.3'),
]

# skip tests as they call the MPI executable gmx_mpi and would fail on the login nodes
runtest = False

moduleclass = 'bio'
