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     'tng' : Option.bool,
  48     'mkl': Option.simple,
  49     'fftpack': Option.simple,
  50     'double': Option.simple,
  51     'thread-mpi': Option.bool,
  52     'clang_cuda': Option.bool,
  53     'openmp': Option.bool,
  54     'nranks': Option.string,
  55     'npme': Option.string,
  56     'gpu_id': Option.string,
  57     'hwloc': Option.bool,
  58     'tng': 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.cuda 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             cmake_opts['GMX_USE_OPENCL'] = 'ON'
 101         else:
 102             cmake_opts['CUDA_TOOLKIT_ROOT_DIR'] = context.env.cuda_root
 103             if context.opts.clang_cuda:
 104                 cmake_opts['GMX_CLANG_CUDA'] = 'ON'
 105             else:
 106                 cmake_opts['CUDA_HOST_COMPILER'] = context.env.cuda_host_compiler
 107     else:
 108         cmake_opts['GMX_GPU'] = 'OFF'
 109     if context.opts.thread_mpi is False:
 110         cmake_opts['GMX_THREAD_MPI'] = 'OFF'
 111     if context.opts.mpi:
 112         cmake_opts['GMX_MPI'] = 'ON'
 113     if context.opts.openmp is False:
 114         cmake_opts['GMX_OPENMP'] = 'OFF'
 115     if context.opts.tng is False:
 116         cmake_opts['GMX_USE_TNG'] = 'OFF'
 117
 118     if context.opts.mkl:
 119         cmake_opts['GMX_FFT_LIBRARY'] = 'mkl'
 120     elif context.opts.fftpack:
 121         cmake_opts['GMX_FFT_LIBRARY'] = 'fftpack'
 122     if context.opts.mkl or context.opts.atlas or context.opts.armpl:
 123         cmake_opts['GMX_EXTERNAL_BLAS'] = 'ON'
 124         cmake_opts['GMX_EXTERNAL_LAPACK'] = 'ON'
 125     if context.opts.clFFT:
 126         cmake_opts['GMX_EXTERNAL_CLFFT'] = 'ON'
 127         cmake_opts['clFFT_ROOT'] = context.env.clFFT_root
 128
 129     if context.opts.armpl:
 130         cmake_opts['FFTWF_LIBRARY'] = os.path.join(context.env.armpl_dir, 'lib/libarmpl_lp64.so')
 131         cmake_opts['FFTWF_INCLUDE_DIR'] = os.path.join(context.env.armpl_dir, '/include')
 132         cmake_opts['GMX_BLAS_USER'] = os.path.join(context.env.armpl_dir, '/lib/libarmpl_lp64.so')
 133         cmake_opts['GMX_LAPACK_USER'] = os.path.join(context.env.armpl_dir, '/lib/libarmpl_lp64.so')
 134
 135     if context.opts.hwloc is False:
 136         cmake_opts['GMX_HWLOC'] = 'OFF'
 137
 138     if context.opts.tng is False:
 139         cmake_opts['GMX_USE_TNG'] = 'OFF'
 140
 141     if context.opts.x11:
 142         cmake_opts['GMX_X11'] = 'ON'
 143
 144     if context.opts.tidy:
 145         cmake_opts['GMX_CLANG_TIDY'] = 'ON'
 146         cmake_opts['CLANG_TIDY'] = context.env.cxx_compiler.replace("clang++", "clang-tidy")
 147
 148     # At least hwloc on Jenkins produces a massive amount of reports about
 149     # memory leaks, which cannot be reasonably suppressed because ASAN cannot
 150     # produce a reasonable stack trace for them.
 151     if context.opts.asan:
 152         cmake_opts['GMX_HWLOC'] = 'OFF'
 153
 154     regressiontests_path = context.workspace.get_project_dir(Project.REGRESSIONTESTS)
 155
 156     if context.job_type == JobType.RELEASE:
 157         cmake_opts['REGRESSIONTEST_PATH'] = regressiontests_path
 158     else:
 159         if context.opts.mdrun_only:
 160             cmake_opts['GMX_BUILD_MDRUN_ONLY'] = 'ON'
 161
 162     context.env.set_env_var('GMX_NO_TERM', '1')
 163
 164     context.run_cmake(cmake_opts)
 165     context.build_target(target=None, keep_going=True)
 166
 167     # TODO: Consider if it would be better to split this into a separate build
 168     # script, since it is somewhat different, even though it benefits from some
 169     # of the same build options.
 170     if context.job_type == JobType.RELEASE:
 171         context.build_target(target='check', keep_going=True)
 172         context.build_target(target='install')
 173         if context.opts.mdrun_only:
 174             context.workspace.clean_build_dir()
 175             cmake_opts['REGRESSIONTEST_PATH'] = None
 176             cmake_opts['GMX_BUILD_MDRUN_ONLY'] = 'ON'
 177             context.run_cmake(cmake_opts)
 178             context.build_target(target=None, keep_going=True)
 179             context.build_target(target='check', keep_going=True)
 180             context.build_target(target='install')
 181         gmxrc_cmd = '. ' + os.path.join(context.workspace.install_dir, 'bin', 'GMXRC')
 182         context.env.run_env_script(gmxrc_cmd)
 183         cmd = [os.path.join(regressiontests_path, 'gmxtest.pl'), '-nosuffix', 'all']
 184         if context.opts.mpi:
 185             cmd += ['-np', '1']
 186         if context.opts.double:
 187             cmd += ['-double']
 188         if context.opts.mdrun_only:
 189             cmd += ['-mdrun', 'mdrun']
 190         context.run_cmd(cmd, failure_message='Regression tests failed to execute')
 191         # TODO: Add testing for building the template.
 192         # TODO: Generalize the machinery here such that it can easily be used
 193         # also for non-release builds.
 194     else:
 195         context.build_target(target='tests', keep_going=True)
 196
 197         context.run_ctest(args=['--output-on-failure', '--label-exclude', 'SlowTest'], memcheck=context.opts.asan)
 198
 199         context.build_target(target='install')
 200         # TODO: Consider what could be tested about the installed binaries.
 201
 202         if not context.opts.mdrun_only:
 203             context.env.prepend_path_env(os.path.join(context.workspace.build_dir, 'bin'))
 204             context.chdir(regressiontests_path)
 205
 206             use_tmpi = not context.opts.mpi and context.opts.thread_mpi is not False
 207
 208             cmd = 'perl gmxtest.pl -mpirun mpirun -xml -nosuffix all'
 209
 210             # setting this stuff below is just a temporary solution,
 211             # it should all be passed as a proper the runconf from outside
 212             # The whole mechanism should be rethought in #1587.
 213             if context.opts.phi:
 214                 cmd += ' -ntomp 28'
 215             elif context.opts.openmp:
 216                 # OpenMP should always work when compiled in! Currently not set if
 217                 # not explicitly set
 218                 cmd += ' -ntomp 2'
 219
 220             if context.opts.gpuhw == Gpuhw.NONE:
 221                 context.env.set_env_var('GMX_DISABLE_GPU_DETECTION', '1')
 222
 223             if context.opts.gpu_id:
 224                 cmd += ' -gpu_id ' + context.opts.gpu_id
 225
 226             if context.opts.nranks:
 227                 nranks = context.opts.nranks
 228             else:
 229                 nranks = '2'
 230
 231             if context.opts.npme:
 232                 cmd += ' -npme ' + context.opts.npme
 233
 234             if context.opts.mpi:
 235                 cmd += ' -np ' + nranks
 236             elif use_tmpi:
 237                 cmd += ' -nt ' + nranks
 238             if context.opts.double:
 239                 cmd += ' -double'
 240             if context.opts.asan:
 241                 context.env.set_env_var('ASAN_OPTIONS', 'detect_leaks=0')
 242             context.run_cmd(cmd, shell=True, failure_message='Regression tests failed to execute')