admin/builds/gromacs.py

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   2 # This file is part of the GROMACS molecular simulation package.
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   5 # Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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  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-assert': Option.simple,
  45     'release-with-debug-info': Option.simple,
  46     'asan': Option.simple,
  47     'mkl': Option.simple,
  48     'fftpack': Option.simple,
  49     'double': Option.simple,
  50     'thread-mpi': Option.bool,
  51     'gpu': Option.bool,
  52     'opencl': Option.bool,
  53     'clang_cuda': Option.bool,
  54     'openmp': Option.bool,
  55     'nranks': Option.string,
  56     'npme': Option.string,
  57     'gpu_id': Option.string,
  58     'hwloc': Option.bool
  59 }
  60
  61 extra_projects = [Project.REGRESSIONTESTS]
  62
  63 def do_build(context):
  64     cmake_opts = dict()
  65     cmake_opts['GMX_COMPILER_WARNINGS'] = 'ON'
  66     cmake_opts['GMX_DEFAULT_SUFFIX'] = 'OFF'
  67     cmake_opts['CMAKE_BUILD_TYPE'] = 'Debug'
  68     cmake_opts['GMX_USE_RDTSCP'] = 'DETECT'
  69
  70     if context.opts.reference:
  71         cmake_opts['CMAKE_BUILD_TYPE'] = 'Reference'
  72     elif context.opts['release']:
  73         cmake_opts['CMAKE_BUILD_TYPE'] = 'Release'
  74     elif context.opts['release-with-assert']:
  75         cmake_opts['CMAKE_BUILD_TYPE'] = 'RelWithAssert'
  76     elif context.opts['release-with-debug-info']:
  77         cmake_opts['CMAKE_BUILD_TYPE'] = 'RelWithDebInfo'
  78     elif context.opts.asan:
  79         cmake_opts['CMAKE_BUILD_TYPE'] = 'ASAN'
  80     elif context.opts.tsan:
  81         cmake_opts['CMAKE_BUILD_TYPE'] = 'TSAN'
  82
  83     if context.opts.static:
  84         cmake_opts['BUILD_SHARED_LIBS'] = 'OFF'
  85
  86     if context.opts.phi:
  87         cmake_opts['CMAKE_TOOLCHAIN_FILE'] = 'Platform/XeonPhi'
  88
  89     if context.opts.double:
  90         cmake_opts['GMX_DOUBLE'] = 'ON'
  91
  92     if context.opts.simd is None:
  93         cmake_opts['GMX_SIMD'] = 'None'
  94     else:
  95         cmake_opts['GMX_SIMD'] = context.opts.simd
  96     if context.opts.gpu or context.opts.opencl:
  97         cmake_opts['GMX_GPU'] = 'ON'
  98         if context.opts.opencl:
  99             context.env.set_env_var('CUDA_PATH', context.env.cuda_root)
 100             context.env.set_env_var('AMDAPPSDKROOT', context.env.amdappsdk_root)
 101             cmake_opts['GMX_USE_OPENCL'] = 'ON'
 102         else:
 103             cmake_opts['CUDA_TOOLKIT_ROOT_DIR'] = context.env.cuda_root
 104             if context.opts.clang_cuda:
 105                 cmake_opts['GMX_CLANG_CUDA'] = 'ON'
 106             else:
 107                 cmake_opts['CUDA_HOST_COMPILER'] = context.env.cuda_host_compiler
 108     else:
 109         cmake_opts['GMX_GPU'] = 'OFF'
 110     if context.opts.thread_mpi is False:
 111         cmake_opts['GMX_THREAD_MPI'] = 'OFF'
 112     if context.opts.mpi:
 113         cmake_opts['GMX_MPI'] = 'ON'
 114     if context.opts.openmp is False:
 115         cmake_opts['GMX_OPENMP'] = 'OFF'
 116
 117     if context.opts.mkl:
 118         cmake_opts['GMX_FFT_LIBRARY'] = 'mkl'
 119     elif context.opts.fftpack:
 120         cmake_opts['GMX_FFT_LIBRARY'] = 'fftpack'
 121     if context.opts.mkl or context.opts.atlas:
 122         cmake_opts['GMX_EXTERNAL_BLAS'] = 'ON'
 123         cmake_opts['GMX_EXTERNAL_LAPACK'] = 'ON'
 124
 125     if context.opts.hwloc is False:
 126         cmake_opts['GMX_HWLOC'] = 'OFF'
 127
 128     if context.opts.x11:
 129         cmake_opts['GMX_X11'] = 'ON'
 130
 131     # At least hwloc on Jenkins produces a massive amount of reports about
 132     # memory leaks, which cannot be reasonably suppressed because ASAN cannot
 133     # produce a reasonable stack trace for them.
 134     if context.opts.asan:
 135         cmake_opts['GMX_HWLOC'] = 'OFF'
 136
 137     regressiontests_path = context.workspace.get_project_dir(Project.REGRESSIONTESTS)
 138
 139     if context.job_type == JobType.RELEASE:
 140         cmake_opts['REGRESSIONTEST_PATH'] = regressiontests_path
 141     else:
 142         if context.opts.mdrun_only:
 143             cmake_opts['GMX_BUILD_MDRUN_ONLY'] = 'ON'
 144
 145     context.env.set_env_var('GMX_NO_TERM', '1')
 146
 147     context.run_cmake(cmake_opts)
 148     context.build_target(target=None, keep_going=True)
 149
 150     # TODO: Consider if it would be better to split this into a separate build
 151     # script, since it is somewhat different, even though it benefits from some
 152     # of the same build options.
 153     if context.job_type == JobType.RELEASE:
 154         context.build_target(target='check', keep_going=True)
 155         context.build_target(target='install')
 156         if context.opts.mdrun_only:
 157             context.workspace.clean_build_dir()
 158             cmake_opts['REGRESSIONTEST_PATH'] = None
 159             cmake_opts['GMX_BUILD_MDRUN_ONLY'] = 'ON'
 160             context.run_cmake(cmake_opts)
 161             context.build_target(target=None, keep_going=True)
 162             context.build_target(target='check', keep_going=True)
 163             context.build_target(target='install')
 164         gmxrc_cmd = '. ' + os.path.join(context.workspace.install_dir, 'bin', 'GMXRC')
 165         context.env.run_env_script(gmxrc_cmd)
 166         cmd = [os.path.join(regressiontests_path, 'gmxtest.pl'), '-nosuffix', 'all']
 167         if context.opts.mpi:
 168             cmd += ['-np', '1']
 169         if context.opts.double:
 170             cmd += ['-double']
 171         if context.opts.mdrun_only:
 172             cmd += ['-mdrun', 'mdrun']
 173         context.run_cmd(cmd, failure_message='Regression tests failed to execute')
 174         # TODO: Add testing for building the template.
 175         # TODO: Generalize the machinery here such that it can easily be used
 176         # also for non-release builds.
 177     else:
 178         context.build_target(target='tests', keep_going=True)
 179
 180         context.run_ctest(args=['--output-on-failure'], memcheck=context.opts.asan)
 181
 182         context.build_target(target='install')
 183         # TODO: Consider what could be tested about the installed binaries.
 184
 185         if not context.opts.mdrun_only:
 186             context.env.prepend_path_env(os.path.join(context.workspace.build_dir, 'bin'))
 187             context.chdir(regressiontests_path)
 188
 189             use_tmpi = not context.opts.mpi and context.opts.thread_mpi is not False
 190
 191             cmd = 'perl gmxtest.pl -mpirun mpirun -xml -nosuffix all'
 192
 193             # setting this stuff below is just a temporary solution,
 194             # it should all be passed as a proper the runconf from outside
 195             # The whole mechanism should be rethought in #1587.
 196             if context.opts.phi:
 197                 cmd += ' -ntomp 28'
 198             elif context.opts.openmp:
 199                 # OpenMP should always work when compiled in! Currently not set if
 200                 # not explicitly set
 201                 cmd += ' -ntomp 2'
 202
 203             if context.opts.gpu_id:
 204                 cmd += ' -gpu_id ' + context.opts.gpu_id
 205
 206             if context.opts.nranks:
 207                 nranks = context.opts.nranks
 208             else:
 209                 nranks = '2'
 210
 211             if context.opts.npme:
 212                 cmd += ' -npme ' + context.opts.npme
 213
 214             if context.opts.mpi:
 215                 cmd += ' -np ' + nranks
 216             elif use_tmpi:
 217                 cmd += ' -nt ' + nranks
 218             if context.opts.double:
 219                 cmd += ' -double'
 220             if context.opts.asan:
 221                 context.env.set_env_var('ASAN_OPTIONS', 'detect_leaks=0')
 222             context.run_cmd(cmd, shell=True, failure_message='Regression tests failed to execute')