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",
 158         "the Royal Institute of Technology, Sweden.",
 159         "check out http://www.gromacs.org for more information."
 160     };
 161
 162 #define NCONTRIBUTORS static_cast<int>(asize(Contributors))
 163 #define NCR static_cast<int>(asize(CopyrightText))
 164
 165     // TODO a centering behaviour of TextWriter could be useful here
 166     writer->writeLine(formatCentered(78, "GROMACS is written by:"));
 167     for (int i = 0; i < NCONTRIBUTORS;)
 168     {
 169         for (int j = 0; j < 3 && i < NCONTRIBUTORS; ++j, ++i)
 170         {
 171             const int            width = 26;
 172             std::array<char, 30> buf;
 173             const int            offset = centeringOffset(width, strlen(Contributors[i]));
 174             GMX_RELEASE_ASSERT(static_cast<int>(strlen(Contributors[i])) + offset < gmx::ssize(buf),
 175                                "Formatting buffer is not long enough");
 176             std::fill(buf.begin(), buf.begin() + offset, ' ');
 177             std::strncpy(buf.data() + offset, Contributors[i], gmx::ssize(buf) - offset);
 178             writer->writeString(formatString(" %-*s", width, buf.data()));
 179         }
 180         writer->ensureLineBreak();
 181     }
 182     writer->writeLine(formatCentered(78, "and the project leaders:"));
 183     writer->writeLine(
 184             formatCentered(78, "Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel"));
 185     writer->ensureEmptyLine();
 186     for (int i = 0; i < NCR; ++i)
 187     {
 188         writer->writeLine(CopyrightText[i]);
 189     }
 190     writer->ensureEmptyLine();
 191
 192     // Folding At Home has different licence to allow digital
 193     // signatures in GROMACS, so does not need to show the normal
 194     // license statement.
 195     if (!GMX_FAHCORE)
 196     {
 197         writer->writeLine("GROMACS is free software; you can redistribute it and/or modify it");
 198         writer->writeLine("under the terms of the GNU Lesser General Public License");
 199         writer->writeLine("as published by the Free Software Foundation; either version 2.1");
 200         writer->writeLine("of the License, or (at your option) any later version.");
 201     }
 202 }
 203
 204 // Construct a string that describes the library that provides FFT support to this build
 205 const char* getFftDescriptionString()
 206 {
 207 // Define the FFT description string
 208 #if GMX_FFT_FFTW3 || GMX_FFT_ARMPL_FFTW3
 209 #    if GMX_NATIVE_WINDOWS
 210     // Don't buy trouble
 211     return "fftw3";
 212 #    else
 213     // Use the version string provided by libfftw3
 214 #        if GMX_DOUBLE
 215     return fftw_version;
 216 #        else
 217     return fftwf_version;
 218 #        endif
 219 #    endif
 220 #endif
 221 #if GMX_FFT_MKL
 222     return "Intel MKL";
 223 #endif
 224 #if GMX_FFT_FFTPACK
 225     return "fftpack (built-in)";
 226 #endif
 227 };
 228
 229 void gmx_print_version_info(gmx::TextWriter* writer)
 230 {
 231     writer->writeLine(formatString("GROMACS version:    %s", gmx_version()));
 232     const char* const git_hash = gmx_version_git_full_hash();
 233     if (git_hash[0] != '\0')
 234     {
 235         writer->writeLine(formatString("GIT SHA1 hash:      %s", git_hash));
 236     }
 237     const char* const base_hash = gmx_version_git_central_base_hash();
 238     if (base_hash[0] != '\0')
 239     {
 240         writer->writeLine(formatString("Branched from:      %s", base_hash));
 241     }
 242     const char* const releaseSourceChecksum = gmxReleaseSourceChecksum();
 243     const char* const currentSourceChecksum = gmxCurrentSourceChecksum();
 244     if (releaseSourceChecksum[0] != '\0')
 245     {
 246         if (std::strcmp(releaseSourceChecksum, "NoChecksumFile") == 0)
 247         {
 248             writer->writeLine(formatString(
 249                     "The source code this program was compiled from has not been verified because "
 250                     "the reference checksum was missing during compilation. This means you have an "
 251                     "incomplete GROMACS distribution, please make sure to download an intact "
 252                     "source distribution and compile that before proceeding."));
 253             writer->writeLine(formatString("Computed checksum: %s", currentSourceChecksum));
 254         }
 255         else if (std::strcmp(releaseSourceChecksum, "NoPythonAvailable") == 0)
 256         {
 257             writer->writeLine(
 258                     formatString("Build source could not be verified, because the checksum could "
 259                                  "not be computed."));
 260         }
 261         else if (std::strcmp(releaseSourceChecksum, currentSourceChecksum) != 0)
 262         {
 263             writer->writeLine(formatString(
 264                     "This program has been built from source code that has been altered and does "
 265                     "not match the code released as part of the official GROMACS version %s. If "
 266                     "you did not intend to use an altered GROMACS version, make sure to download "
 267                     "an intact source distribution and compile that before proceeding.",
 268                     gmx_version()));
 269             writer->writeLine(formatString(
 270                     "If you have modified the source code, you are strongly encouraged to set your "
 271                     "custom version suffix (using -DGMX_VERSION_STRING_OF_FORK) which will can "
 272                     "help later with scientific reproducibility but also when reporting bugs."));
 273             writer->writeLine(formatString("Release checksum: %s", releaseSourceChecksum));
 274             writer->writeLine(formatString("Computed checksum: %s", currentSourceChecksum));
 275         }
 276         else
 277         {
 278             writer->writeLine(formatString("Verified release checksum is %s", releaseSourceChecksum));
 279         }
 280     }
 281
 282
 283 #if GMX_DOUBLE
 284     writer->writeLine("Precision:          double");
 285 #else
 286     writer->writeLine("Precision:          single");
 287 #endif
 288     writer->writeLine(formatString("Memory model:       %u bit", static_cast<unsigned>(8 * sizeof(void*))));
 289
 290 #if GMX_THREAD_MPI
 291     writer->writeLine("MPI library:        thread_mpi");
 292 #elif GMX_MPI
 293     writer->writeLine("MPI library:        MPI");
 294 #else
 295     writer->writeLine("MPI library:        none");
 296 #endif
 297 #if GMX_OPENMP
 298     writer->writeLine(formatString("OpenMP support:     enabled (GMX_OPENMP_MAX_THREADS = %d)",
 299                                    GMX_OPENMP_MAX_THREADS));
 300 #else
 301     writer->writeLine("OpenMP support:     disabled");
 302 #endif
 303     writer->writeLine(formatString("GPU support:        %s", getGpuImplementationString()));
 304     writer->writeLine(formatString("SIMD instructions:  %s", GMX_SIMD_STRING));
 305     writer->writeLine(formatString("FFT library:        %s", getFftDescriptionString()));
 306 #if GMX_TARGET_X86
 307     writer->writeLine(formatString("RDTSCP usage:       %s", GMX_USE_RDTSCP ? "enabled" : "disabled"));
 308 #endif
 309 #if GMX_USE_TNG
 310     writer->writeLine("TNG support:        enabled");
 311 #else
 312     writer->writeLine("TNG support:        disabled");
 313 #endif
 314 #if GMX_USE_HWLOC
 315     writer->writeLine(formatString("Hwloc support:      hwloc-%s", HWLOC_VERSION));
 316 #else
 317     writer->writeLine("Hwloc support:      disabled");
 318 #endif
 319 #if HAVE_EXTRAE
 320     unsigned major, minor, revision;
 321     Extrae_get_version(&major, &minor, &revision);
 322     writer->writeLine(formatString(
 323             "Tracing support:    enabled. Using Extrae-%d.%d.%d", major, minor, revision));
 324 #else
 325     writer->writeLine("Tracing support:    disabled");
 326 #endif
 327
 328
 329     /* TODO: The below strings can be quite long, so it would be nice to wrap
 330      * them. Can wait for later, as the master branch has ready code to do all
 331      * that. */
 332     writer->writeLine(formatString("C compiler:         %s", BUILD_C_COMPILER));
 333     writer->writeLine(formatString(
 334             "C compiler flags:   %s %s", BUILD_CFLAGS, CMAKE_BUILD_CONFIGURATION_C_FLAGS));
 335     writer->writeLine(formatString("C++ compiler:       %s", BUILD_CXX_COMPILER));
 336     writer->writeLine(formatString(
 337             "C++ compiler flags: %s %s", BUILD_CXXFLAGS, CMAKE_BUILD_CONFIGURATION_CXX_FLAGS));
 338 #ifdef HAVE_LIBMKL
 339     /* MKL might be used for LAPACK/BLAS even if FFTs use FFTW, so keep it separate */
 340     writer->writeLine(formatString(
 341             "Linked with Intel MKL version %d.%d.%d.", __INTEL_MKL__, __INTEL_MKL_MINOR__, __INTEL_MKL_UPDATE__));
 342 #endif
 343 #if GMX_GPU_OPENCL
 344     writer->writeLine(formatString("OpenCL include dir: %s", OPENCL_INCLUDE_DIR));
 345     writer->writeLine(formatString("OpenCL library:     %s", OPENCL_LIBRARY));
 346     writer->writeLine(formatString("OpenCL version:     %s", OPENCL_VERSION_STRING));
 347 #endif
 348 #if GMX_GPU_CUDA
 349     writer->writeLine(formatString("CUDA compiler:      %s", CUDA_COMPILER_INFO));
 350     writer->writeLine(formatString(
 351             "CUDA compiler flags:%s %s", CUDA_COMPILER_FLAGS, CMAKE_BUILD_CONFIGURATION_CXX_FLAGS));
 352     writer->writeLine("CUDA driver:        " + gmx::getCudaDriverVersionString());
 353     writer->writeLine("CUDA runtime:       " + gmx::getCudaRuntimeVersionString());
 354 #endif
 355 }
 356
 357 //! \endcond
 358
 359 } // namespace
 360
 361 namespace gmx
 362 {
 363
 364 BinaryInformationSettings::BinaryInformationSettings() :
 365     bExtendedInfo_(false),
 366     bCopyright_(false),
 367     bProcessId_(false),
 368     bGeneratedByHeader_(false),
 369     prefix_(""),
 370     suffix_("")
 371 {
 372 }
 373
 374 void printBinaryInformation(FILE* fp, const IProgramContext& programContext)
 375 {
 376     TextWriter writer(fp);
 377     printBinaryInformation(&writer, programContext, BinaryInformationSettings());
 378 }
 379
 380 void printBinaryInformation(FILE*                            fp,
 381                             const IProgramContext&           programContext,
 382                             const BinaryInformationSettings& settings)
 383 {
 384     try
 385     {
 386         TextWriter writer(fp);
 387         printBinaryInformation(&writer, programContext, settings);
 388     }
 389     GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
 390 }
 391
 392 void printBinaryInformation(TextWriter*                      writer,
 393                             const IProgramContext&           programContext,
 394                             const BinaryInformationSettings& settings)
 395 {
 396     // TODO Perhaps the writer could be configured with the prefix and
 397     // suffix strings from the settings?
 398     const char* prefix          = settings.prefix_;
 399     const char* suffix          = settings.suffix_;
 400     const char* precisionString = "";
 401 #if GMX_DOUBLE
 402     precisionString = " (double precision)";
 403 #endif
 404     const char* const name = programContext.displayName();
 405     if (settings.bGeneratedByHeader_)
 406     {
 407         writer->writeLine(formatString("%sCreated by:%s", prefix, suffix));
 408     }
 409     // TODO: It would be nice to know here whether we are really running a
 410     // Gromacs binary or some other binary that is calling Gromacs; we
 411     // could then print "%s is part of GROMACS" or some alternative text.
 412     std::string title = formatString(":-) GROMACS - %s, %s%s (-:", name, gmx_version(), precisionString);
 413     const int indent =
 414             centeringOffset(78 - std::strlen(prefix) - std::strlen(suffix), title.length()) + 1;
 415     writer->writeLine(formatString("%s%*c%s%s", prefix, indent, ' ', title.c_str(), suffix));
 416     writer->writeLine(formatString("%s%s", prefix, suffix));
 417     if (settings.bCopyright_)
 418     {
 419         GMX_RELEASE_ASSERT(prefix[0] == '\0' && suffix[0] == '\0',
 420                            "Prefix/suffix not supported with copyright");
 421         printCopyright(writer);
 422         writer->ensureEmptyLine();
 423         // This line is printed again after the copyright notice to make it
 424         // appear together with all the other information, so that it is not
 425         // necessary to read stuff above the copyright notice.
 426         // The line above the copyright notice puts the copyright notice is
 427         // context, though.
 428         writer->writeLine(formatString(
 429                 "%sGROMACS:      %s, version %s%s%s", prefix, name, gmx_version(), precisionString, suffix));
 430     }
 431     const char* const binaryPath = programContext.fullBinaryPath();
 432     if (!gmx::isNullOrEmpty(binaryPath))
 433     {
 434         writer->writeLine(formatString("%sExecutable:   %s%s", prefix, binaryPath, suffix));
 435     }
 436     const gmx::InstallationPrefixInfo installPrefix = programContext.installationPrefix();
 437     if (!gmx::isNullOrEmpty(installPrefix.path))
 438     {
 439         writer->writeLine(formatString("%sData prefix:  %s%s%s",
 440                                        prefix,
 441                                        installPrefix.path,
 442                                        installPrefix.bSourceLayout ? " (source tree)" : "",
 443                                        suffix));
 444     }
 445     const std::string workingDir = Path::getWorkingDirectory();
 446     if (!workingDir.empty())
 447     {
 448         writer->writeLine(formatString("%sWorking dir:  %s%s", prefix, workingDir.c_str(), suffix));
 449     }
 450     if (settings.bProcessId_)
 451     {
 452         writer->writeLine(formatString("%sProcess ID:   %d%s", prefix, gmx_getpid(), suffix));
 453     }
 454     const char* const commandLine = programContext.commandLine();
 455     if (!gmx::isNullOrEmpty(commandLine))
 456     {
 457         writer->writeLine(formatString(
 458                 "%sCommand line:%s\n%s  %s%s", prefix, suffix, prefix, commandLine, suffix));
 459     }
 460     if (settings.bExtendedInfo_)
 461     {
 462         GMX_RELEASE_ASSERT(prefix[0] == '\0' && suffix[0] == '\0',
 463                            "Prefix/suffix not supported with extended info");
 464         writer->ensureEmptyLine();
 465         gmx_print_version_info(writer);
 466     }
 467 }
 468
 469 } // namespace gmx