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
  14  * as published by the Free Software Foundation; either version 2.1
  15  * of the License, or (at your option) any later version.
  16  *
  17  * GROMACS is distributed in the hope that it will be useful,
  18  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  19  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  20  * Lesser General Public License for more details.
  21  *
  22  * You should have received a copy of the GNU Lesser General Public
  23  * License along with GROMACS; if not, see
  24  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  25  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  26  *
  27  * If you want to redistribute modifications to GROMACS, please
  28  * consider that scientific software is very special. Version
  29  * control is crucial - bugs must be traceable. We will be happy to
  30  * consider code for inclusion in the official distribution, but
  31  * derived work must not be called official GROMACS. Details are found
  32  * in the README & COPYING files - if they are missing, get the
  33  * official version at http://www.gromacs.org.
  34  *
  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[]  = { "Andrey Alekseenko",
 111                                                 "Emile Apol",
 112                                                 "Rossen Apostolov",
 113                                                 "Paul Bauer",
 114                                                 "Herman J.C. Berendsen",
 115                                                 "Par Bjelkmar",
 116                                                 "Christian Blau",
 117                                                 "Viacheslav Bolnykh",
 118                                                 "Kevin Boyd",
 119                                                 "Aldert van Buuren",
 120                                                 "Rudi van Drunen",
 121                                                 "Anton Feenstra",
 122                                                 "Alan Gray",
 123                                                 "Gerrit Groenhof",
 124                                                 "Anca Hamuraru",
 125                                                 "Vincent Hindriksen",
 126                                                 "M. Eric Irrgang",
 127                                                 "Aleksei Iupinov",
 128                                                 "Christoph Junghans",
 129                                                 "Joe Jordan",
 130                                                 "Dimitrios Karkoulis",
 131                                                 "Peter Kasson",
 132                                                 "Jiri Kraus",
 133                                                 "Carsten Kutzner",
 134                                                 "Per Larsson",
 135                                                 "Justin A. Lemkul",
 136                                                 "Viveca Lindahl",
 137                                                 "Magnus Lundborg",
 138                                                 "Erik Marklund",
 139                                                 "Pascal Merz",
 140                                                 "Pieter Meulenhoff",
 141                                                 "Teemu Murtola",
 142                                                 "Szilard Pall",
 143                                                 "Sander Pronk",
 144                                                 "Roland Schulz",
 145                                                 "Michael Shirts",
 146                                                 "Alexey Shvetsov",
 147                                                 "Alfons Sijbers",
 148                                                 "Peter Tieleman",
 149                                                 "Jon Vincent",
 150                                                 "Teemu Virolainen",
 151                                                 "Christian Wennberg",
 152                                                 "Maarten Wolf",
 153                                                 "Artem Zhmurov" };
 154     static const char* const CopyrightText[] = {
 155         "Copyright (c) 1991-2000, University of Groningen, The Netherlands.",
 156         "Copyright (c) 2001-2019, The GROMACS development team at",
 157         "Uppsala University, Stockholm University and", "the Royal Institute of Technology, Sweden.",
 158         "check out http://www.gromacs.org for more information."
 159     };
 160
 161 #define NCONTRIBUTORS static_cast<int>(asize(Contributors))
 162 #define NCR static_cast<int>(asize(CopyrightText))
 163
 164     // TODO a centering behaviour of TextWriter could be useful here
 165     writer->writeLine(formatCentered(78, "GROMACS is written by:"));
 166     for (int i = 0; i < NCONTRIBUTORS;)
 167     {
 168         for (int j = 0; j < 3 && i < NCONTRIBUTORS; ++j, ++i)
 169         {
 170             const int            width = 26;
 171             std::array<char, 30> buf;
 172             const int            offset = centeringOffset(width, strlen(Contributors[i]));
 173             GMX_RELEASE_ASSERT(static_cast<int>(strlen(Contributors[i])) + offset < gmx::ssize(buf),
 174                                "Formatting buffer is not long enough");
 175             std::fill(buf.begin(), buf.begin() + offset, ' ');
 176             std::strncpy(buf.data() + offset, Contributors[i], gmx::ssize(buf) - offset);
 177             writer->writeString(formatString(" %-*s", width, buf.data()));
 178         }
 179         writer->ensureLineBreak();
 180     }
 181     writer->writeLine(formatCentered(78, "and the project leaders:"));
 182     writer->writeLine(
 183             formatCentered(78, "Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel"));
 184     writer->ensureEmptyLine();
 185     for (int i = 0; i < NCR; ++i)
 186     {
 187         writer->writeLine(CopyrightText[i]);
 188     }
 189     writer->ensureEmptyLine();
 190
 191     // Folding At Home has different licence to allow digital
 192     // signatures in GROMACS, so does not need to show the normal
 193     // license statement.
 194     if (!GMX_FAHCORE)
 195     {
 196         writer->writeLine("GROMACS is free software; you can redistribute it and/or modify it");
 197         writer->writeLine("under the terms of the GNU Lesser General Public License");
 198         writer->writeLine("as published by the Free Software Foundation; either version 2.1");
 199         writer->writeLine("of the License, or (at your option) any later version.");
 200     }
 201 }
 202
 203 // Construct a string that describes the library that provides FFT support to this build
 204 const char* getFftDescriptionString()
 205 {
 206 // Define the FFT description string
 207 #if GMX_FFT_FFTW3 || GMX_FFT_ARMPL_FFTW3
 208 #    if GMX_NATIVE_WINDOWS
 209     // Don't buy trouble
 210     return "fftw3";
 211 #    else
 212     // Use the version string provided by libfftw3
 213 #        if GMX_DOUBLE
 214     return fftw_version;
 215 #        else
 216     return fftwf_version;
 217 #        endif
 218 #    endif
 219 #endif
 220 #if GMX_FFT_MKL
 221     return "Intel MKL";
 222 #endif
 223 #if GMX_FFT_FFTPACK
 224     return "fftpack (built-in)";
 225 #endif
 226 };
 227
 228 void gmx_print_version_info(gmx::TextWriter* writer)
 229 {
 230     writer->writeLine(formatString("GROMACS version:    %s", gmx_version()));
 231     const char* const git_hash = gmx_version_git_full_hash();
 232     if (git_hash[0] != '\0')
 233     {
 234         writer->writeLine(formatString("GIT SHA1 hash:      %s", git_hash));
 235     }
 236     const char* const base_hash = gmx_version_git_central_base_hash();
 237     if (base_hash[0] != '\0')
 238     {
 239         writer->writeLine(formatString("Branched from:      %s", base_hash));
 240     }
 241     const char* const releaseSourceChecksum = gmxReleaseSourceChecksum();
 242     const char* const currentSourceChecksum = gmxCurrentSourceChecksum();
 243     if (releaseSourceChecksum[0] != '\0')
 244     {
 245         if (std::strcmp(releaseSourceChecksum, "NoChecksumFile") == 0)
 246         {
 247             writer->writeLine(formatString(
 248                     "The source code this program was compiled from has not been verified because "
 249                     "the reference checksum was missing during compilation. This means you have an "
 250                     "incomplete GROMACS distribution, please make sure to download an intact "
 251                     "source distribution and compile that before proceeding."));
 252             writer->writeLine(formatString("Computed checksum: %s", currentSourceChecksum));
 253         }
 254         else if (std::strcmp(releaseSourceChecksum, "NoPythonAvailable") == 0)
 255         {
 256             writer->writeLine(
 257                     formatString("Build source could not be verified, because the checksum could "
 258                                  "not be computed."));
 259         }
 260         else if (std::strcmp(releaseSourceChecksum, currentSourceChecksum) != 0)
 261         {
 262             writer->writeLine(formatString(
 263                     "This program has been built from source code that has been altered and does "
 264                     "not match the code released as part of the official GROMACS version %s. If "
 265                     "you did not intend to use an altered GROMACS version, make sure to download "
 266                     "an intact source distribution and compile that before proceeding.",
 267                     gmx_version()));
 268             writer->writeLine(formatString(
 269                     "If you have modified the source code, you are strongly encouraged to set your "
 270                     "custom version suffix (using -DGMX_VERSION_STRING_OF_FORK) which will can "
 271                     "help later with scientific reproducibility but also when reporting bugs."));
 272             writer->writeLine(formatString("Release checksum: %s", releaseSourceChecksum));
 273             writer->writeLine(formatString("Computed checksum: %s", currentSourceChecksum));
 274         }
 275         else
 276         {
 277             writer->writeLine(formatString("Verified release checksum is %s", releaseSourceChecksum));
 278         }
 279     }
 280
 281
 282 #if GMX_DOUBLE
 283     writer->writeLine("Precision:          double");
 284 #else
 285     writer->writeLine("Precision:          single");
 286 #endif
 287     writer->writeLine(formatString("Memory model:       %u bit", static_cast<unsigned>(8 * sizeof(void*))));
 288
 289 #if GMX_THREAD_MPI
 290     writer->writeLine("MPI library:        thread_mpi");
 291 #elif GMX_MPI
 292     writer->writeLine("MPI library:        MPI");
 293 #else
 294     writer->writeLine("MPI library:        none");
 295 #endif
 296 #if GMX_OPENMP
 297     writer->writeLine(formatString("OpenMP support:     enabled (GMX_OPENMP_MAX_THREADS = %d)",
 298                                    GMX_OPENMP_MAX_THREADS));
 299 #else
 300     writer->writeLine("OpenMP support:     disabled");
 301 #endif
 302     writer->writeLine(formatString("GPU support:        %s", getGpuImplementationString()));
 303     writer->writeLine(formatString("SIMD instructions:  %s", GMX_SIMD_STRING));
 304     writer->writeLine(formatString("FFT library:        %s", getFftDescriptionString()));
 305 #if GMX_TARGET_X86
 306     writer->writeLine(formatString("RDTSCP usage:       %s", GMX_USE_RDTSCP ? "enabled" : "disabled"));
 307 #endif
 308 #if GMX_USE_TNG
 309     writer->writeLine("TNG support:        enabled");
 310 #else
 311     writer->writeLine("TNG support:        disabled");
 312 #endif
 313 #if GMX_USE_HWLOC
 314     writer->writeLine(formatString("Hwloc support:      hwloc-%s", HWLOC_VERSION));
 315 #else
 316     writer->writeLine("Hwloc support:      disabled");
 317 #endif
 318 #if HAVE_EXTRAE
 319     unsigned major, minor, revision;
 320     Extrae_get_version(&major, &minor, &revision);
 321     writer->writeLine(formatString("Tracing support:    enabled. Using Extrae-%d.%d.%d", major,
 322                                    minor, revision));
 323 #else
 324     writer->writeLine("Tracing support:    disabled");
 325 #endif
 326
 327
 328     /* TODO: The below strings can be quite long, so it would be nice to wrap
 329      * them. Can wait for later, as the master branch has ready code to do all
 330      * that. */
 331     writer->writeLine(formatString("C compiler:         %s", BUILD_C_COMPILER));
 332     writer->writeLine(formatString("C compiler flags:   %s %s", BUILD_CFLAGS,
 333                                    CMAKE_BUILD_CONFIGURATION_C_FLAGS));
 334     writer->writeLine(formatString("C++ compiler:       %s", BUILD_CXX_COMPILER));
 335     writer->writeLine(formatString("C++ compiler flags: %s %s", BUILD_CXXFLAGS,
 336                                    CMAKE_BUILD_CONFIGURATION_CXX_FLAGS));
 337 #ifdef HAVE_LIBMKL
 338     /* MKL might be used for LAPACK/BLAS even if FFTs use FFTW, so keep it separate */
 339     writer->writeLine(formatString("Linked with Intel MKL version %d.%d.%d.", __INTEL_MKL__,
 340                                    __INTEL_MKL_MINOR__, __INTEL_MKL_UPDATE__));
 341 #endif
 342 #if GMX_GPU_OPENCL
 343     writer->writeLine(formatString("OpenCL include dir: %s", OPENCL_INCLUDE_DIR));
 344     writer->writeLine(formatString("OpenCL library:     %s", OPENCL_LIBRARY));
 345     writer->writeLine(formatString("OpenCL version:     %s", OPENCL_VERSION_STRING));
 346 #endif
 347 #if GMX_GPU_CUDA
 348     writer->writeLine(formatString("CUDA compiler:      %s", CUDA_COMPILER_INFO));
 349     writer->writeLine(formatString("CUDA compiler flags:%s %s", CUDA_COMPILER_FLAGS,
 350                                    CMAKE_BUILD_CONFIGURATION_CXX_FLAGS));
 351     writer->writeLine("CUDA driver:        " + gmx::getCudaDriverVersionString());
 352     writer->writeLine("CUDA runtime:       " + gmx::getCudaRuntimeVersionString());
 353 #endif
 354 }
 355
 356 //! \endcond
 357
 358 } // namespace
 359
 360 namespace gmx
 361 {
 362
 363 BinaryInformationSettings::BinaryInformationSettings() :
 364     bExtendedInfo_(false),
 365     bCopyright_(false),
 366     bProcessId_(false),
 367     bGeneratedByHeader_(false),
 368     prefix_(""),
 369     suffix_("")
 370 {
 371 }
 372
 373 void printBinaryInformation(FILE* fp, const IProgramContext& programContext)
 374 {
 375     TextWriter writer(fp);
 376     printBinaryInformation(&writer, programContext, BinaryInformationSettings());
 377 }
 378
 379 void printBinaryInformation(FILE*                            fp,
 380                             const IProgramContext&           programContext,
 381                             const BinaryInformationSettings& settings)
 382 {
 383     try
 384     {
 385         TextWriter writer(fp);
 386         printBinaryInformation(&writer, programContext, settings);
 387     }
 388     GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
 389 }
 390
 391 void printBinaryInformation(TextWriter*                      writer,
 392                             const IProgramContext&           programContext,
 393                             const BinaryInformationSettings& settings)
 394 {
 395     // TODO Perhaps the writer could be configured with the prefix and
 396     // suffix strings from the settings?
 397     const char* prefix          = settings.prefix_;
 398     const char* suffix          = settings.suffix_;
 399     const char* precisionString = "";
 400 #if GMX_DOUBLE
 401     precisionString = " (double precision)";
 402 #endif
 403     const char* const name = programContext.displayName();
 404     if (settings.bGeneratedByHeader_)
 405     {
 406         writer->writeLine(formatString("%sCreated by:%s", prefix, suffix));
 407     }
 408     // TODO: It would be nice to know here whether we are really running a
 409     // Gromacs binary or some other binary that is calling Gromacs; we
 410     // could then print "%s is part of GROMACS" or some alternative text.
 411     std::string title = formatString(":-) GROMACS - %s, %s%s (-:", name, gmx_version(), precisionString);
 412     const int indent =
 413             centeringOffset(78 - std::strlen(prefix) - std::strlen(suffix), title.length()) + 1;
 414     writer->writeLine(formatString("%s%*c%s%s", prefix, indent, ' ', title.c_str(), suffix));
 415     writer->writeLine(formatString("%s%s", prefix, suffix));
 416     if (settings.bCopyright_)
 417     {
 418         GMX_RELEASE_ASSERT(prefix[0] == '\0' && suffix[0] == '\0',
 419                            "Prefix/suffix not supported with copyright");
 420         printCopyright(writer);
 421         writer->ensureEmptyLine();
 422         // This line is printed again after the copyright notice to make it
 423         // appear together with all the other information, so that it is not
 424         // necessary to read stuff above the copyright notice.
 425         // The line above the copyright notice puts the copyright notice is
 426         // context, though.
 427         writer->writeLine(formatString("%sGROMACS:      %s, version %s%s%s", prefix, name,
 428                                        gmx_version(), precisionString, suffix));
 429     }
 430     const char* const binaryPath = programContext.fullBinaryPath();
 431     if (!gmx::isNullOrEmpty(binaryPath))
 432     {
 433         writer->writeLine(formatString("%sExecutable:   %s%s", prefix, binaryPath, suffix));
 434     }
 435     const gmx::InstallationPrefixInfo installPrefix = programContext.installationPrefix();
 436     if (!gmx::isNullOrEmpty(installPrefix.path))
 437     {
 438         writer->writeLine(formatString("%sData prefix:  %s%s%s", prefix, installPrefix.path,
 439                                        installPrefix.bSourceLayout ? " (source tree)" : "", suffix));
 440     }
 441     const std::string workingDir = Path::getWorkingDirectory();
 442     if (!workingDir.empty())
 443     {
 444         writer->writeLine(formatString("%sWorking dir:  %s%s", prefix, workingDir.c_str(), suffix));
 445     }
 446     if (settings.bProcessId_)
 447     {
 448         writer->writeLine(formatString("%sProcess ID:   %d%s", prefix, gmx_getpid(), suffix));
 449     }
 450     const char* const commandLine = programContext.commandLine();
 451     if (!gmx::isNullOrEmpty(commandLine))
 452     {
 453         writer->writeLine(formatString("%sCommand line:%s\n%s  %s%s", prefix, suffix, prefix,
 454                                        commandLine, suffix));
 455     }
 456     if (settings.bExtendedInfo_)
 457     {
 458         GMX_RELEASE_ASSERT(prefix[0] == '\0' && suffix[0] == '\0',
 459                            "Prefix/suffix not supported with extended info");
 460         writer->ensureEmptyLine();
 461         gmx_print_version_info(writer);
 462     }
 463 }
 464
 465 } // namespace gmx