src/gromacs/utility/binaryinformation.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
   5  * Copyright (c) 2001-2004, The GROMACS development team.
   6  * Copyright (c) 2013,2014,2015,2016,2017 by the GROMACS development team.
   7  * Copyright (c) 2018,2019,2020, by the GROMACS development team, led by
   8  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   9  * and including many others, as listed in the AUTHORS file in the
  10  * top-level source directory and at http://www.gromacs.org.
  11  *
  12  * GROMACS is free software; you can redistribute it and/or
  13  * modify it under the terms of the GNU Lesser General Public License
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  23  * License along with GROMACS; if not, see
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  35  * To help us fund GROMACS development, we humbly ask that you cite
  36  * the research papers on the package. Check out http://www.gromacs.org.
  37  */
  38 /*! \internal \file
  39  * \brief Implements functionality for printing information about the
  40  * currently running binary
  41  *
  42  * \ingroup module_utility
  43  */
  44 #include "gmxpre.h"
  45
  46 #include "binaryinformation.h"
  47
  48 #include "config.h"
  49
  50 #if GMX_FFT_FFTW3 || GMX_FFT_ARMPL_FFTW3
  51 // Needed for construction of the FFT library description string
  52 #    include <fftw3.h>
  53 #endif
  54
  55 #ifdef HAVE_LIBMKL
  56 #    include <mkl.h>
  57 #endif
  58
  59 #if HAVE_EXTRAE
  60 #    include <extrae_user_events.h>
  61 #endif
  62
  63 #if GMX_USE_HWLOC
  64 #    include <hwloc.h>
  65 #endif
  66
  67 #include <cstdio>
  68 #include <cstdlib>
  69 #include <cstring>
  70
  71 #include <algorithm>
  72 #include <array>
  73 #include <string>
  74
  75 /* This file is completely threadsafe - keep it that way! */
  76
  77 #include "buildinfo.h"
  78 #include "gromacs/utility/arraysize.h"
  79 #include "gromacs/utility/baseversion.h"
  80 #include "gromacs/utility/exceptions.h"
  81 #include "gromacs/utility/gmxassert.h"
  82 #include "gromacs/utility/path.h"
  83 #include "gromacs/utility/programcontext.h"
  84 #include "gromacs/utility/stringutil.h"
  85 #include "gromacs/utility/sysinfo.h"
  86 #include "gromacs/utility/textwriter.h"
  87
  88 #include "cuda_version_information.h"
  89
  90 namespace
  91 {
  92
  93 using gmx::formatString;
  94
  95 //! \cond Doxygen does not need to care about most of this stuff, and the macro usage is painful to document
  96
  97 int centeringOffset(int width, int length)
  98 {
  99     return std::max(width - length, 0) / 2;
 100 }
 101
 102 std::string formatCentered(int width, const char* text)
 103 {
 104     const int offset = centeringOffset(width, std::strlen(text));
 105     return formatString("%*s%s", offset, "", text);
 106 }
 107
 108 void printCopyright(gmx::TextWriter* writer)
 109 {
 110     static const char* const Contributors[] = {
 111         "Emile Apol",         "Rossen Apostolov",   "Paul Bauer",         "Herman J.C. Berendsen",
 112         "Par Bjelkmar",       "Christian Blau",     "Viacheslav Bolnykh", "Kevin Boyd",
 113         "Aldert van Buuren",  "Rudi van Drunen",    "Anton Feenstra",     "Alan Gray",
 114         "Gerrit Groenhof",    "Anca Hamuraru",      "Vincent Hindriksen", "M. Eric Irrgang",
 115         "Aleksei Iupinov",    "Christoph Junghans", "Joe Jordan",         "Dimitrios Karkoulis",
 116         "Peter Kasson",       "Jiri Kraus",         "Carsten Kutzner",    "Per Larsson",
 117         "Justin A. Lemkul",   "Viveca Lindahl",     "Magnus Lundborg",    "Erik Marklund",
 118         "Pascal Merz",        "Pieter Meulenhoff",  "Teemu Murtola",      "Szilard Pall",
 119         "Sander Pronk",       "Roland Schulz",      "Michael Shirts",     "Alexey Shvetsov",
 120         "Alfons Sijbers",     "Peter Tieleman",     "Jon Vincent",        "Teemu Virolainen",
 121         "Christian Wennberg", "Maarten Wolf",       "Artem Zhmurov"
 122     };
 123     static const char* const CopyrightText[] = {
 124         "Copyright (c) 1991-2000, University of Groningen, The Netherlands.",
 125         "Copyright (c) 2001-2019, The GROMACS development team at",
 126         "Uppsala University, Stockholm University and", "the Royal Institute of Technology, Sweden.",
 127         "check out http://www.gromacs.org for more information."
 128     };
 129
 130 #define NCONTRIBUTORS static_cast<int>(asize(Contributors))
 131 #define NCR static_cast<int>(asize(CopyrightText))
 132
 133     // TODO a centering behaviour of TextWriter could be useful here
 134     writer->writeLine(formatCentered(78, "GROMACS is written by:"));
 135     for (int i = 0; i < NCONTRIBUTORS;)
 136     {
 137         for (int j = 0; j < 4 && i < NCONTRIBUTORS; ++j, ++i)
 138         {
 139             const int            width = 18;
 140             std::array<char, 30> buf;
 141             const int            offset = centeringOffset(width, strlen(Contributors[i]));
 142             GMX_RELEASE_ASSERT(static_cast<int>(strlen(Contributors[i])) + offset < gmx::ssize(buf),
 143                                "Formatting buffer is not long enough");
 144             std::fill(buf.begin(), buf.begin() + offset, ' ');
 145             std::strncpy(buf.data() + offset, Contributors[i], gmx::ssize(buf) - offset);
 146             writer->writeString(formatString(" %-*s", width, buf.data()));
 147         }
 148         writer->ensureLineBreak();
 149     }
 150     writer->writeLine(formatCentered(78, "and the project leaders:"));
 151     writer->writeLine(
 152             formatCentered(78, "Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel"));
 153     writer->ensureEmptyLine();
 154     for (int i = 0; i < NCR; ++i)
 155     {
 156         writer->writeLine(CopyrightText[i]);
 157     }
 158     writer->ensureEmptyLine();
 159
 160     // Folding At Home has different licence to allow digital
 161     // signatures in GROMACS, so does not need to show the normal
 162     // license statement.
 163     if (!GMX_FAHCORE)
 164     {
 165         writer->writeLine("GROMACS is free software; you can redistribute it and/or modify it");
 166         writer->writeLine("under the terms of the GNU Lesser General Public License");
 167         writer->writeLine("as published by the Free Software Foundation; either version 2.1");
 168         writer->writeLine("of the License, or (at your option) any later version.");
 169     }
 170 }
 171
 172 // Construct a string that describes the library that provides FFT support to this build
 173 const char* getFftDescriptionString()
 174 {
 175 // Define the FFT description string
 176 #if GMX_FFT_FFTW3 || GMX_FFT_ARMPL_FFTW3
 177 #    if GMX_NATIVE_WINDOWS
 178     // Don't buy trouble
 179     return "fftw3";
 180 #    else
 181     // Use the version string provided by libfftw3
 182 #        if GMX_DOUBLE
 183     return fftw_version;
 184 #        else
 185     return fftwf_version;
 186 #        endif
 187 #    endif
 188 #endif
 189 #if GMX_FFT_MKL
 190     return "Intel MKL";
 191 #endif
 192 #if GMX_FFT_FFTPACK
 193     return "fftpack (built-in)";
 194 #endif
 195 };
 196
 197 void gmx_print_version_info(gmx::TextWriter* writer)
 198 {
 199     writer->writeLine(formatString("GROMACS version:    %s", gmx_version()));
 200     const char* const git_hash = gmx_version_git_full_hash();
 201     if (git_hash[0] != '\0')
 202     {
 203         writer->writeLine(formatString("GIT SHA1 hash:      %s", git_hash));
 204     }
 205     const char* const base_hash = gmx_version_git_central_base_hash();
 206     if (base_hash[0] != '\0')
 207     {
 208         writer->writeLine(formatString("Branched from:      %s", base_hash));
 209     }
 210     const char* const releaseSourceChecksum = gmxReleaseSourceChecksum();
 211     const char* const currentSourceChecksum = gmxCurrentSourceChecksum();
 212     if (releaseSourceChecksum[0] != '\0')
 213     {
 214         if (std::strcmp(releaseSourceChecksum, "NoChecksumFile") == 0)
 215         {
 216             writer->writeLine(formatString(
 217                     "The source code this program was compiled from has not been verified because "
 218                     "the reference checksum was missing during compilation. This means you have an "
 219                     "incomplete GROMACS distribution, please make sure to download an intact "
 220                     "source distribution and compile that before proceeding."));
 221             writer->writeLine(formatString("Computed checksum: %s", currentSourceChecksum));
 222         }
 223         else if (std::strcmp(releaseSourceChecksum, "NoPythonAvailable") == 0)
 224         {
 225             writer->writeLine(
 226                     formatString("Build source could not be verified, because the checksum could "
 227                                  "not be computed."));
 228         }
 229         else if (std::strcmp(releaseSourceChecksum, currentSourceChecksum) != 0)
 230         {
 231             writer->writeLine(formatString(
 232                     "This program has been built from source code that has been altered and does "
 233                     "not match the code released as part of the official GROMACS version %s. If "
 234                     "you did not intend to use an altered GROMACS version, make sure to download "
 235                     "an intact source distribution and compile that before proceeding.",
 236                     gmx_version()));
 237             writer->writeLine(formatString(
 238                     "If you have modified the source code, you are strongly encouraged to set your "
 239                     "custom version suffix (using -DGMX_VERSION_STRING_OF_FORK) which will can "
 240                     "help later with scientific reproducibility but also when reporting bugs."));
 241             writer->writeLine(formatString("Release checksum: %s", releaseSourceChecksum));
 242             writer->writeLine(formatString("Computed checksum: %s", currentSourceChecksum));
 243         }
 244         else
 245         {
 246             writer->writeLine(formatString("Verified release checksum is %s", releaseSourceChecksum));
 247         }
 248     }
 249
 250
 251 #if GMX_DOUBLE
 252     writer->writeLine("Precision:          double");
 253 #else
 254     writer->writeLine("Precision:          single");
 255 #endif
 256     writer->writeLine(formatString("Memory model:       %u bit", static_cast<unsigned>(8 * sizeof(void*))));
 257
 258 #if GMX_THREAD_MPI
 259     writer->writeLine("MPI library:        thread_mpi");
 260 #elif GMX_MPI
 261     writer->writeLine("MPI library:        MPI");
 262 #else
 263     writer->writeLine("MPI library:        none");
 264 #endif
 265 #if GMX_OPENMP
 266     writer->writeLine(formatString("OpenMP support:     enabled (GMX_OPENMP_MAX_THREADS = %d)",
 267                                    GMX_OPENMP_MAX_THREADS));
 268 #else
 269     writer->writeLine("OpenMP support:     disabled");
 270 #endif
 271     writer->writeLine(formatString("GPU support:        %s", getGpuImplementationString()));
 272     writer->writeLine(formatString("SIMD instructions:  %s", GMX_SIMD_STRING));
 273     writer->writeLine(formatString("FFT library:        %s", getFftDescriptionString()));
 274     writer->writeLine(formatString("RDTSCP usage:       %s", HAVE_RDTSCP ? "enabled" : "disabled"));
 275 #if GMX_USE_TNG
 276     writer->writeLine("TNG support:        enabled");
 277 #else
 278     writer->writeLine("TNG support:        disabled");
 279 #endif
 280 #if GMX_USE_HWLOC
 281     writer->writeLine(formatString("Hwloc support:      hwloc-%s", HWLOC_VERSION));
 282 #else
 283     writer->writeLine("Hwloc support:      disabled");
 284 #endif
 285 #if HAVE_EXTRAE
 286     unsigned major, minor, revision;
 287     Extrae_get_version(&major, &minor, &revision);
 288     writer->writeLine(formatString("Tracing support:    enabled. Using Extrae-%d.%d.%d", major,
 289                                    minor, revision));
 290 #else
 291     writer->writeLine("Tracing support:    disabled");
 292 #endif
 293
 294
 295     /* TODO: The below strings can be quite long, so it would be nice to wrap
 296      * them. Can wait for later, as the master branch has ready code to do all
 297      * that. */
 298     writer->writeLine(formatString("C compiler:         %s", BUILD_C_COMPILER));
 299     writer->writeLine(formatString("C compiler flags:   %s %s", BUILD_CFLAGS,
 300                                    CMAKE_BUILD_CONFIGURATION_C_FLAGS));
 301     writer->writeLine(formatString("C++ compiler:       %s", BUILD_CXX_COMPILER));
 302     writer->writeLine(formatString("C++ compiler flags: %s %s", BUILD_CXXFLAGS,
 303                                    CMAKE_BUILD_CONFIGURATION_CXX_FLAGS));
 304 #ifdef HAVE_LIBMKL
 305     /* MKL might be used for LAPACK/BLAS even if FFTs use FFTW, so keep it separate */
 306     writer->writeLine(formatString("Linked with Intel MKL version %d.%d.%d.", __INTEL_MKL__,
 307                                    __INTEL_MKL_MINOR__, __INTEL_MKL_UPDATE__));
 308 #endif
 309 #if GMX_GPU == GMX_GPU_OPENCL
 310     writer->writeLine(formatString("OpenCL include dir: %s", OPENCL_INCLUDE_DIR));
 311     writer->writeLine(formatString("OpenCL library:     %s", OPENCL_LIBRARY));
 312     writer->writeLine(formatString("OpenCL version:     %s", OPENCL_VERSION_STRING));
 313 #endif
 314 #if GMX_GPU == GMX_GPU_CUDA
 315     writer->writeLine(formatString("CUDA compiler:      %s", CUDA_COMPILER_INFO));
 316     writer->writeLine(formatString("CUDA compiler flags:%s %s", CUDA_COMPILER_FLAGS,
 317                                    CMAKE_BUILD_CONFIGURATION_CXX_FLAGS));
 318     writer->writeLine("CUDA driver:        " + gmx::getCudaDriverVersionString());
 319     writer->writeLine("CUDA runtime:       " + gmx::getCudaRuntimeVersionString());
 320 #endif
 321 }
 322
 323 //! \endcond
 324
 325 } // namespace
 326
 327 namespace gmx
 328 {
 329
 330 BinaryInformationSettings::BinaryInformationSettings() :
 331     bExtendedInfo_(false),
 332     bCopyright_(false),
 333     bProcessId_(false),
 334     bGeneratedByHeader_(false),
 335     prefix_(""),
 336     suffix_("")
 337 {
 338 }
 339
 340 void printBinaryInformation(FILE* fp, const IProgramContext& programContext)
 341 {
 342     TextWriter writer(fp);
 343     printBinaryInformation(&writer, programContext, BinaryInformationSettings());
 344 }
 345
 346 void printBinaryInformation(FILE*                            fp,
 347                             const IProgramContext&           programContext,
 348                             const BinaryInformationSettings& settings)
 349 {
 350     try
 351     {
 352         TextWriter writer(fp);
 353         printBinaryInformation(&writer, programContext, settings);
 354     }
 355     GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
 356 }
 357
 358 void printBinaryInformation(TextWriter*                      writer,
 359                             const IProgramContext&           programContext,
 360                             const BinaryInformationSettings& settings)
 361 {
 362     // TODO Perhaps the writer could be configured with the prefix and
 363     // suffix strings from the settings?
 364     const char* prefix          = settings.prefix_;
 365     const char* suffix          = settings.suffix_;
 366     const char* precisionString = "";
 367 #if GMX_DOUBLE
 368     precisionString = " (double precision)";
 369 #endif
 370     const char* const name = programContext.displayName();
 371     if (settings.bGeneratedByHeader_)
 372     {
 373         writer->writeLine(formatString("%sCreated by:%s", prefix, suffix));
 374     }
 375     // TODO: It would be nice to know here whether we are really running a
 376     // Gromacs binary or some other binary that is calling Gromacs; we
 377     // could then print "%s is part of GROMACS" or some alternative text.
 378     std::string title = formatString(":-) GROMACS - %s, %s%s (-:", name, gmx_version(), precisionString);
 379     const int indent =
 380             centeringOffset(78 - std::strlen(prefix) - std::strlen(suffix), title.length()) + 1;
 381     writer->writeLine(formatString("%s%*c%s%s", prefix, indent, ' ', title.c_str(), suffix));
 382     writer->writeLine(formatString("%s%s", prefix, suffix));
 383     if (settings.bCopyright_)
 384     {
 385         GMX_RELEASE_ASSERT(prefix[0] == '\0' && suffix[0] == '\0',
 386                            "Prefix/suffix not supported with copyright");
 387         printCopyright(writer);
 388         writer->ensureEmptyLine();
 389         // This line is printed again after the copyright notice to make it
 390         // appear together with all the other information, so that it is not
 391         // necessary to read stuff above the copyright notice.
 392         // The line above the copyright notice puts the copyright notice is
 393         // context, though.
 394         writer->writeLine(formatString("%sGROMACS:      %s, version %s%s%s", prefix, name,
 395                                        gmx_version(), precisionString, suffix));
 396     }
 397     const char* const binaryPath = programContext.fullBinaryPath();
 398     if (!gmx::isNullOrEmpty(binaryPath))
 399     {
 400         writer->writeLine(formatString("%sExecutable:   %s%s", prefix, binaryPath, suffix));
 401     }
 402     const gmx::InstallationPrefixInfo installPrefix = programContext.installationPrefix();
 403     if (!gmx::isNullOrEmpty(installPrefix.path))
 404     {
 405         writer->writeLine(formatString("%sData prefix:  %s%s%s", prefix, installPrefix.path,
 406                                        installPrefix.bSourceLayout ? " (source tree)" : "", suffix));
 407     }
 408     const std::string workingDir = Path::getWorkingDirectory();
 409     if (!workingDir.empty())
 410     {
 411         writer->writeLine(formatString("%sWorking dir:  %s%s", prefix, workingDir.c_str(), suffix));
 412     }
 413     if (settings.bProcessId_)
 414     {
 415         writer->writeLine(formatString("%sProcess ID:   %d%s", prefix, gmx_getpid(), suffix));
 416     }
 417     const char* const commandLine = programContext.commandLine();
 418     if (!gmx::isNullOrEmpty(commandLine))
 419     {
 420         writer->writeLine(formatString("%sCommand line:%s\n%s  %s%s", prefix, suffix, prefix,
 421                                        commandLine, suffix));
 422     }
 423     if (settings.bExtendedInfo_)
 424     {
 425         GMX_RELEASE_ASSERT(prefix[0] == '\0' && suffix[0] == '\0',
 426                            "Prefix/suffix not supported with extended info");
 427         writer->ensureEmptyLine();
 428         gmx_print_version_info(writer);
 429     }
 430 }
 431
 432 } // namespace gmx