admin/builds/gromacs.py

   1 #
   2 # This file is part of the GROMACS molecular simulation package.
   3 #
   4 # Copyright (c) 2015,2016,2017, by the GROMACS development team, led by
   5 # Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6 # and including many others, as listed in the AUTHORS file in the
   7 # top-level source directory and at http://www.gromacs.org.
   8 #
   9 # GROMACS is free software; you can redistribute it and/or
  10 # modify it under the terms of the GNU Lesser General Public License
  11 # as published by the Free Software Foundation; either version 2.1
  12 # of the License, or (at your option) any later version.
  13 #
  14 # GROMACS is distributed in the hope that it will be useful,
  15 # but WITHOUT ANY WARRANTY; without even the implied warranty of
  16 # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17 # Lesser General Public License for more details.
  18 #
  19 # You should have received a copy of the GNU Lesser General Public
  20 # License along with GROMACS; if not, see
  21 # http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22 # Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23 #
  24 # If you want to redistribute modifications to GROMACS, please
  25 # consider that scientific software is very special. Version
  26 # control is crucial - bugs must be traceable. We will be happy to
  27 # consider code for inclusion in the official distribution, but
  28 # derived work must not be called official GROMACS. Details are found
  29 # in the README & COPYING files - if they are missing, get the
  30 # official version at http://www.gromacs.org.
  31 #
  32 # To help us fund GROMACS development, we humbly ask that you cite
  33 # the research papers on the package. Check out http://www.gromacs.org.
  34
  35 import os.path
  36
  37 # These are accessible later in the script, just like other
  38 # declared options, via e.g. context.opts.release.
  39 extra_options = {
  40     'mdrun-only': Option.simple,
  41     'static': Option.simple,
  42     'reference': Option.simple,
  43     'release': Option.simple,
  44     'release-with-debug-info': Option.simple,
  45     'asan': Option.simple,
  46     'mkl': Option.simple,
  47     'fftpack': Option.simple,
  48     'double': Option.simple,
  49     'thread-mpi': Option.bool,
  50     'gpu': Option.bool,
  51     'opencl': Option.bool,
  52     'openmp': Option.bool,
  53     'nranks': Option.string,
  54     'npme': Option.string,
  55     'gpu_id': Option.string
  56 }
  57
  58 extra_projects = [Project.REGRESSIONTESTS]
  59
  60 def do_build(context):
  61     cmake_opts = dict()
  62     cmake_opts['GMX_COMPILER_WARNINGS'] = 'ON'
  63     cmake_opts['GMX_DEFAULT_SUFFIX'] = 'OFF'
  64     cmake_opts['CMAKE_BUILD_TYPE'] = 'Debug'
  65     cmake_opts['GMX_USE_RDTSCP'] = 'DETECT'
  66
  67     if context.opts.reference:
  68         cmake_opts['CMAKE_BUILD_TYPE'] = 'Reference'
  69     elif context.opts.release:
  70         cmake_opts['CMAKE_BUILD_TYPE'] = 'RelWithAssert'
  71     elif context.opts['release-with-debug-info']:
  72         cmake_opts['CMAKE_BUILD_TYPE'] = 'RelWithDebInfo'
  73     elif context.opts.asan:
  74         cmake_opts['CMAKE_BUILD_TYPE'] = 'ASAN'
  75     elif context.opts.tsan:
  76         cmake_opts['CMAKE_BUILD_TYPE'] = 'TSAN'
  77
  78     if context.opts.static:
  79         cmake_opts['BUILD_SHARED_LIBS'] = 'OFF'
  80
  81     if context.opts.phi:
  82         cmake_opts['CMAKE_TOOLCHAIN_FILE'] = 'Platform/XeonPhi'
  83
  84     if context.opts.double:
  85         cmake_opts['GMX_DOUBLE'] = 'ON'
  86
  87     if context.opts.simd is None:
  88         cmake_opts['GMX_SIMD'] = 'None'
  89     else:
  90         cmake_opts['GMX_SIMD'] = context.opts.simd
  91     if context.opts.gpu or context.opts.opencl:
  92         cmake_opts['GMX_GPU'] = 'ON'
  93         if context.opts.opencl:
  94             context.env.set_env_var('CUDA_PATH', context.env.cuda_root)
  95             context.env.set_env_var('AMDAPPSDKROOT', context.env.amdappsdk_root)
  96             cmake_opts['GMX_USE_OPENCL'] = 'ON'
  97         else:
  98             cmake_opts['CUDA_TOOLKIT_ROOT_DIR'] = context.env.cuda_root
  99             cmake_opts['CUDA_HOST_COMPILER'] = context.env.cuda_host_compiler
 100     else:
 101         cmake_opts['GMX_GPU'] = 'OFF'
 102     if context.opts.thread_mpi is False:
 103         cmake_opts['GMX_THREAD_MPI'] = 'OFF'
 104     if context.opts.mpi:
 105         cmake_opts['GMX_MPI'] = 'ON'
 106     if context.opts.openmp is False:
 107         cmake_opts['GMX_OPENMP'] = 'OFF'
 108
 109     if context.opts.mkl:
 110         cmake_opts['GMX_FFT_LIBRARY'] = 'mkl'
 111     elif context.opts.fftpack:
 112         cmake_opts['GMX_FFT_LIBRARY'] = 'fftpack'
 113     if context.opts.mkl or context.opts.atlas:
 114         cmake_opts['GMX_EXTERNAL_BLAS'] = 'ON'
 115         cmake_opts['GMX_EXTERNAL_LAPACK'] = 'ON'
 116
 117     if context.opts.x11:
 118         cmake_opts['GMX_X11'] = 'ON'
 119
 120     # At least hwloc on Jenkins produces a massive amount of reports about
 121     # memory leaks, which cannot be reasonably suppressed because ASAN cannot
 122     # produce a reasonable stack trace for them.
 123     if context.opts.asan:
 124         cmake_opts['GMX_HWLOC'] = 'OFF'
 125
 126     regressiontests_path = context.workspace.get_project_dir(Project.REGRESSIONTESTS)
 127
 128     if context.job_type == JobType.RELEASE:
 129         cmake_opts['REGRESSIONTEST_PATH'] = regressiontests_path
 130     else:
 131         if context.opts.mdrun_only:
 132             cmake_opts['GMX_BUILD_MDRUN_ONLY'] = 'ON'
 133
 134     context.env.set_env_var('GMX_NO_TERM', '1')
 135
 136     context.run_cmake(cmake_opts)
 137     context.build_target(target=None, keep_going=True)
 138
 139     # TODO: Consider if it would be better to split this into a separate build
 140     # script, since it is somewhat different, even though it benefits from some
 141     # of the same build options.
 142     if context.job_type == JobType.RELEASE:
 143         context.build_target(target='check', keep_going=True)
 144         context.build_target(target='install')
 145         if context.opts.mdrun_only:
 146             context.workspace.clean_build_dir()
 147             cmake_opts['REGRESSIONTEST_PATH'] = None
 148             cmake_opts['GMX_BUILD_MDRUN_ONLY'] = 'ON'
 149             context.run_cmake(cmake_opts)
 150             context.build_target(target=None, keep_going=True)
 151             context.build_target(target='check', keep_going=True)
 152             context.build_target(target='install')
 153         gmxrc_cmd = '. ' + os.path.join(context.workspace.install_dir, 'bin', 'GMXRC')
 154         context.env.run_env_script(gmxrc_cmd)
 155         cmd = [os.path.join(regressiontests_path, 'gmxtest.pl'), '-nosuffix', 'all']
 156         if context.opts.mpi:
 157             cmd += ['-np', '1']
 158         if context.opts.double:
 159             cmd += ['-double']
 160         if context.opts.mdrun_only:
 161             cmd += ['-mdrun', 'mdrun']
 162         context.run_cmd(cmd, failure_message='Regression tests failed to execute')
 163         # TODO: Add testing for building the template.
 164         # TODO: Generalize the machinery here such that it can easily be used
 165         # also for non-release builds.
 166     else:
 167         context.build_target(target='tests', keep_going=True)
 168
 169         context.run_ctest(args=['--output-on-failure'], memcheck=context.opts.asan)
 170
 171         context.build_target(target='install')
 172         # TODO: Consider what could be tested about the installed binaries.
 173
 174         if not context.opts.mdrun_only:
 175             context.env.prepend_path_env(os.path.join(context.workspace.build_dir, 'bin'))
 176             context.chdir(regressiontests_path)
 177
 178             use_tmpi = not context.opts.mpi and context.opts.thread_mpi is not False
 179
 180             cmd = 'perl gmxtest.pl -mpirun mpirun -xml -nosuffix all'
 181
 182             # setting this stuff below is just a temporary solution,
 183             # it should all be passed as a proper the runconf from outside
 184             # The whole mechanism should be rethought in #1587.
 185             if context.opts.phi:
 186                 cmd += ' -ntomp 28'
 187             elif context.opts.openmp:
 188                 # OpenMP should always work when compiled in! Currently not set if
 189                 # not explicitly set
 190                 cmd += ' -ntomp 2'
 191
 192             if context.opts.gpu_id:
 193                 cmd += ' -gpu_id ' + context.opts.gpu_id
 194
 195             if context.opts.nranks:
 196                 nranks = context.opts.nranks
 197             else:
 198                 nranks = '2'
 199
 200             if context.opts.npme:
 201                 cmd += ' -npme ' + context.opts.npme
 202
 203             if context.opts.mpi:
 204                 cmd += ' -np ' + nranks
 205             elif use_tmpi:
 206                 cmd += ' -nt ' + nranks
 207             if context.opts.double:
 208                 cmd += ' -double'
 209             if context.opts.asan:
 210                 context.env.set_env_var('ASAN_OPTIONS', 'detect_leaks=0')
 211             context.run_cmd(cmd, shell=True, failure_message='Regression tests failed to execute')