*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015,2016,2017,2018, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2016,2017 by the GROMACS development team.
+ * Copyright (c) 2018,2019,2020,2021, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
#include "config.h"
-#if GMX_FFT_FFTW3
+#if GMX_FFT_FFTW3 || GMX_FFT_ARMPL_FFTW3
// Needed for construction of the FFT library description string
-#include <fftw3.h>
+# include <fftw3.h>
#endif
-#ifdef HAVE_LIBMKL
-#include <mkl.h>
+#if HAVE_LIBMKL
+# include <mkl.h>
#endif
#if HAVE_EXTRAE
-#include <extrae_user_events.h>
+# include <extrae_user_events.h>
#endif
#if GMX_USE_HWLOC
-#include <hwloc.h>
+# include <hwloc.h>
#endif
#include <cstdio>
#include <cstring>
#include <algorithm>
+#include <array>
#include <string>
/* This file is completely threadsafe - keep it that way! */
#include "gromacs/utility/path.h"
#include "gromacs/utility/programcontext.h"
#include "gromacs/utility/stringutil.h"
+#include "gromacs/utility/sysinfo.h"
#include "gromacs/utility/textwriter.h"
#include "cuda_version_information.h"
+#include "sycl_version_information.h"
namespace
{
return std::max(width - length, 0) / 2;
}
-std::string formatCentered(int width, const char *text)
+std::string formatCentered(int width, const char* text)
{
const int offset = centeringOffset(width, std::strlen(text));
return formatString("%*s%s", offset, "", text);
}
-void printCopyright(gmx::TextWriter *writer)
+void printCopyright(gmx::TextWriter* writer)
{
- static const char * const Contributors[] = {
- "Emile Apol",
- "Rossen Apostolov",
- "Paul Bauer",
- "Herman J.C. Berendsen",
- "Par Bjelkmar",
- "Aldert van Buuren",
- "Rudi van Drunen",
- "Anton Feenstra",
- "Gerrit Groenhof",
- "Aleksei Iupinov",
- "Christoph Junghans",
- "Anca Hamuraru",
- "Vincent Hindriksen",
- "Dimitrios Karkoulis",
- "Peter Kasson",
- "Jiri Kraus",
- "Carsten Kutzner",
- "Per Larsson",
- "Justin A. Lemkul",
- "Viveca Lindahl",
- "Magnus Lundborg",
- "Pieter Meulenhoff",
- "Erik Marklund",
- "Teemu Murtola",
- "Szilard Pall",
- "Sander Pronk",
- "Roland Schulz",
- "Alexey Shvetsov",
- "Michael Shirts",
- "Alfons Sijbers",
- "Peter Tieleman",
- "Teemu Virolainen",
- "Christian Wennberg",
- "Maarten Wolf"
- };
- static const char * const CopyrightText[] = {
+ // Contributors sorted alphabetically by last name
+ static const char* const Contributors[] = { "Andrey Alekseenko",
+ "Emile Apol",
+ "Rossen Apostolov",
+ "Paul Bauer",
+ "Herman J.C. Berendsen",
+ "Par Bjelkmar",
+ "Christian Blau",
+ "Viacheslav Bolnykh",
+ "Kevin Boyd",
+ "Aldert van Buuren",
+ "Rudi van Drunen",
+ "Anton Feenstra",
+ "Oliver Fleetwood",
+ "Gaurav Garg",
+ "Gilles Gouaillardet",
+ "Alan Gray",
+ "Gerrit Groenhof",
+ "Anca Hamuraru",
+ "Vincent Hindriksen",
+ "M. Eric Irrgang",
+ "Aleksei Iupinov",
+ "Christoph Junghans",
+ "Joe Jordan",
+ "Dimitrios Karkoulis",
+ "Peter Kasson",
+ "Jiri Kraus",
+ "Carsten Kutzner",
+ "Per Larsson",
+ "Justin A. Lemkul",
+ "Viveca Lindahl",
+ "Magnus Lundborg",
+ "Erik Marklund",
+ "Pascal Merz",
+ "Pieter Meulenhoff",
+ "Teemu Murtola",
+ "Szilard Pall",
+ "Sander Pronk",
+ "Roland Schulz",
+ "Michael Shirts",
+ "Alexey Shvetsov",
+ "Alfons Sijbers",
+ "Peter Tieleman",
+ "Jon Vincent",
+ "Teemu Virolainen",
+ "Christian Wennberg",
+ "Maarten Wolf",
+ "Artem Zhmurov" };
+ static const char* const CopyrightText[] = {
"Copyright (c) 1991-2000, University of Groningen, The Netherlands.",
- "Copyright (c) 2001-2017, The GROMACS development team at",
+ "Copyright (c) 2001-2019, The GROMACS development team at",
"Uppsala University, Stockholm University and",
"the Royal Institute of Technology, Sweden.",
"check out http://www.gromacs.org for more information."
};
- static const char * const LicenseText[] = {
- "GROMACS is free software; you can redistribute it and/or modify it",
- "under the terms of the GNU Lesser General Public License",
- "as published by the Free Software Foundation; either version 2.1",
- "of the License, or (at your option) any later version."
- };
-
-#define NCONTRIBUTORS (int)asize(Contributors)
-#define NCR (int)asize(CopyrightText)
-// FAH has an exception permission from LGPL to allow digital signatures in Gromacs.
-#ifdef GMX_FAHCORE
-#define NLICENSE 0
-#else
-#define NLICENSE (int)asize(LicenseText)
-#endif
+#define NCONTRIBUTORS static_cast<int>(asize(Contributors))
+#define NCR static_cast<int>(asize(CopyrightText))
// TODO a centering behaviour of TextWriter could be useful here
writer->writeLine(formatCentered(78, "GROMACS is written by:"));
- for (int i = 0; i < NCONTRIBUTORS; )
+ for (int i = 0; i < NCONTRIBUTORS;)
{
- for (int j = 0; j < 4 && i < NCONTRIBUTORS; ++j, ++i)
+ for (int j = 0; j < 3 && i < NCONTRIBUTORS; ++j, ++i)
{
- const int width = 18;
- char buf[30];
- const int offset = centeringOffset(width, strlen(Contributors[i]));
- GMX_RELEASE_ASSERT(strlen(Contributors[i]) + offset < asize(buf),
+ const int width = 26;
+ std::array<char, 30> buf;
+ const int offset = centeringOffset(width, strlen(Contributors[i]));
+ GMX_RELEASE_ASSERT(static_cast<int>(strlen(Contributors[i])) + offset < gmx::ssize(buf),
"Formatting buffer is not long enough");
- std::fill(buf, buf+width, ' ');
- std::strcpy(buf+offset, Contributors[i]);
- writer->writeString(formatString(" %-*s", width, buf));
+ std::fill(buf.begin(), buf.begin() + offset, ' ');
+ std::strncpy(buf.data() + offset, Contributors[i], gmx::ssize(buf) - offset);
+ writer->writeString(formatString(" %-*s", width, buf.data()));
}
writer->ensureLineBreak();
}
writer->writeLine(formatCentered(78, "and the project leaders:"));
- writer->writeLine(formatCentered(78, "Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel"));
+ writer->writeLine(
+ formatCentered(78, "Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel"));
writer->ensureEmptyLine();
for (int i = 0; i < NCR; ++i)
{
writer->writeLine(CopyrightText[i]);
}
writer->ensureEmptyLine();
- for (int i = 0; i < NLICENSE; ++i)
+
+ // Folding At Home has different licence to allow digital
+ // signatures in GROMACS, so does not need to show the normal
+ // license statement.
+ if (!GMX_FAHCORE)
{
- writer->writeLine(LicenseText[i]);
+ writer->writeLine("GROMACS is free software; you can redistribute it and/or modify it");
+ writer->writeLine("under the terms of the GNU Lesser General Public License");
+ writer->writeLine("as published by the Free Software Foundation; either version 2.1");
+ writer->writeLine("of the License, or (at your option) any later version.");
}
}
-// Construct a string that describes the library that provides FFT support to this build
-const char *getFftDescriptionString()
+//! Construct a string that describes the library that provides CPU FFT support to this build
+const char* getCpuFftDescriptionString()
{
// Define the FFT description string
-#if GMX_FFT_FFTW3
-# if GMX_NATIVE_WINDOWS
+#if GMX_FFT_FFTW3 || GMX_FFT_ARMPL_FFTW3
+# if GMX_NATIVE_WINDOWS
// Don't buy trouble
return "fftw3";
-# else
+# else
// Use the version string provided by libfftw3
-# if GMX_DOUBLE
+# if GMX_DOUBLE
return fftw_version;
-# else
+# else
return fftwf_version;
+# endif
# endif
-# endif
#endif
#if GMX_FFT_MKL
return "Intel MKL";
#endif
};
-void gmx_print_version_info(gmx::TextWriter *writer)
+//! Construct a string that describes the library that provides GPU FFT support to this build
+const char* getGpuFftDescriptionString()
+{
+ if (GMX_GPU)
+ {
+ if (GMX_GPU_CUDA)
+ {
+ return "cuFFT";
+ }
+ else if (GMX_GPU_OPENCL)
+ {
+ return "clFFT";
+ }
+ else if (GMX_GPU_SYCL)
+ {
+ return "unknown";
+ }
+ else
+ {
+ GMX_RELEASE_ASSERT(false, "Unknown GPU configuration");
+ return "impossible";
+ }
+ }
+ else
+ {
+ return "none";
+ }
+};
+
+void gmx_print_version_info(gmx::TextWriter* writer)
{
writer->writeLine(formatString("GROMACS version: %s", gmx_version()));
- const char *const git_hash = gmx_version_git_full_hash();
+ const char* const git_hash = gmx_version_git_full_hash();
if (git_hash[0] != '\0')
{
writer->writeLine(formatString("GIT SHA1 hash: %s", git_hash));
}
- const char *const base_hash = gmx_version_git_central_base_hash();
+ const char* const base_hash = gmx_version_git_central_base_hash();
if (base_hash[0] != '\0')
{
writer->writeLine(formatString("Branched from: %s", base_hash));
}
+ const char* const releaseSourceChecksum = gmxReleaseSourceChecksum();
+ const char* const currentSourceChecksum = gmxCurrentSourceChecksum();
+ if (releaseSourceChecksum[0] != '\0')
+ {
+ if (std::strcmp(releaseSourceChecksum, "NoChecksumFile") == 0)
+ {
+ writer->writeLine(formatString(
+ "The source code this program was compiled from has not been verified because "
+ "the reference checksum was missing during compilation. This means you have an "
+ "incomplete GROMACS distribution, please make sure to download an intact "
+ "source distribution and compile that before proceeding."));
+ writer->writeLine(formatString("Computed checksum: %s", currentSourceChecksum));
+ }
+ else if (std::strcmp(releaseSourceChecksum, "NoPythonAvailable") == 0)
+ {
+ writer->writeLine(
+ formatString("Build source could not be verified, because the checksum could "
+ "not be computed."));
+ }
+ else if (std::strcmp(releaseSourceChecksum, currentSourceChecksum) != 0)
+ {
+ writer->writeLine(formatString(
+ "This program has been built from source code that has been altered and does "
+ "not match the code released as part of the official GROMACS version %s. If "
+ "you did not intend to use an altered GROMACS version, make sure to download "
+ "an intact source distribution and compile that before proceeding.",
+ gmx_version()));
+ writer->writeLine(formatString(
+ "If you have modified the source code, you are strongly encouraged to set your "
+ "custom version suffix (using -DGMX_VERSION_STRING_OF_FORK) which will can "
+ "help later with scientific reproducibility but also when reporting bugs."));
+ writer->writeLine(formatString("Release checksum: %s", releaseSourceChecksum));
+ writer->writeLine(formatString("Computed checksum: %s", currentSourceChecksum));
+ }
+ else
+ {
+ writer->writeLine(formatString("Verified release checksum is %s", releaseSourceChecksum));
+ }
+ }
+
#if GMX_DOUBLE
writer->writeLine("Precision: double");
#else
- writer->writeLine("Precision: single");
+ writer->writeLine("Precision: mixed");
#endif
- writer->writeLine(formatString("Memory model: %u bit", (unsigned)(8*sizeof(void *))));
+ writer->writeLine(formatString("Memory model: %u bit", static_cast<unsigned>(8 * sizeof(void*))));
#if GMX_THREAD_MPI
writer->writeLine("MPI library: thread_mpi");
#elif GMX_MPI
+# if HAVE_CUDA_AWARE_MPI
+ writer->writeLine("MPI library: MPI (CUDA-aware)");
+# else
writer->writeLine("MPI library: MPI");
+# endif
#else
writer->writeLine("MPI library: none");
#endif
#if GMX_OPENMP
- writer->writeLine(formatString("OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = %d)", GMX_OPENMP_MAX_THREADS));
+ writer->writeLine(formatString("OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = %d)",
+ GMX_OPENMP_MAX_THREADS));
#else
writer->writeLine("OpenMP support: disabled");
#endif
writer->writeLine(formatString("GPU support: %s", getGpuImplementationString()));
writer->writeLine(formatString("SIMD instructions: %s", GMX_SIMD_STRING));
- writer->writeLine(formatString("FFT library: %s", getFftDescriptionString()));
- writer->writeLine(formatString("RDTSCP usage: %s", HAVE_RDTSCP ? "enabled" : "disabled"));
-#ifdef GMX_USE_TNG
+ writer->writeLine(formatString("CPU FFT library: %s", getCpuFftDescriptionString()));
+ writer->writeLine(formatString("GPU FFT library: %s", getGpuFftDescriptionString()));
+#if GMX_TARGET_X86
+ writer->writeLine(formatString("RDTSCP usage: %s", GMX_USE_RDTSCP ? "enabled" : "disabled"));
+#endif
+#if GMX_USE_TNG
writer->writeLine("TNG support: enabled");
#else
writer->writeLine("TNG support: disabled");
#endif
#if GMX_USE_HWLOC
- writer->writeLine(formatString("Hwloc support: hwloc-%d.%d.%d",
- HWLOC_API_VERSION>>16,
- (HWLOC_API_VERSION>>8) & 0xFF,
- HWLOC_API_VERSION & 0xFF));
+ writer->writeLine(formatString("Hwloc support: hwloc-%s", HWLOC_VERSION));
#else
writer->writeLine("Hwloc support: disabled");
#endif
#if HAVE_EXTRAE
unsigned major, minor, revision;
Extrae_get_version(&major, &minor, &revision);
- writer->writeLine(formatString("Tracing support: enabled. Using Extrae-%d.%d.%d", major, minor, revision));
+ writer->writeLine(formatString(
+ "Tracing support: enabled. Using Extrae-%d.%d.%d", major, minor, revision));
#else
writer->writeLine("Tracing support: disabled");
#endif
- writer->writeLine(formatString("Built on: %s", BUILD_TIME));
- writer->writeLine(formatString("Built by: %s", BUILD_USER));
- writer->writeLine(formatString("Build OS/arch: %s", BUILD_HOST));
- writer->writeLine(formatString("Build CPU vendor: %s", BUILD_CPU_VENDOR));
- writer->writeLine(formatString("Build CPU brand: %s", BUILD_CPU_BRAND));
- writer->writeLine(formatString("Build CPU family: %d Model: %d Stepping: %d",
- BUILD_CPU_FAMILY, BUILD_CPU_MODEL, BUILD_CPU_STEPPING));
/* TODO: The below strings can be quite long, so it would be nice to wrap
* them. Can wait for later, as the master branch has ready code to do all
* that. */
- writer->writeLine(formatString("Build CPU features: %s", BUILD_CPU_FEATURES));
writer->writeLine(formatString("C compiler: %s", BUILD_C_COMPILER));
- writer->writeLine(formatString("C compiler flags: %s", BUILD_CFLAGS));
+ writer->writeLine(formatString(
+ "C compiler flags: %s %s", BUILD_CFLAGS, CMAKE_BUILD_CONFIGURATION_C_FLAGS));
writer->writeLine(formatString("C++ compiler: %s", BUILD_CXX_COMPILER));
- writer->writeLine(formatString("C++ compiler flags: %s", BUILD_CXXFLAGS));
-#ifdef HAVE_LIBMKL
+ writer->writeLine(formatString(
+ "C++ compiler flags: %s %s", BUILD_CXXFLAGS, CMAKE_BUILD_CONFIGURATION_CXX_FLAGS));
+#if HAVE_LIBMKL
/* MKL might be used for LAPACK/BLAS even if FFTs use FFTW, so keep it separate */
- writer->writeLine(formatString("Linked with Intel MKL version %d.%d.%d.",
- __INTEL_MKL__, __INTEL_MKL_MINOR__, __INTEL_MKL_UPDATE__));
+ writer->writeLine(formatString(
+ "Intel MKL version: %d.%d.%d", __INTEL_MKL__, __INTEL_MKL_MINOR__, __INTEL_MKL_UPDATE__));
#endif
-#if GMX_GPU == GMX_GPU_OPENCL
+#if GMX_GPU_OPENCL
writer->writeLine(formatString("OpenCL include dir: %s", OPENCL_INCLUDE_DIR));
writer->writeLine(formatString("OpenCL library: %s", OPENCL_LIBRARY));
writer->writeLine(formatString("OpenCL version: %s", OPENCL_VERSION_STRING));
#endif
-#if GMX_GPU == GMX_GPU_CUDA
+#if GMX_GPU_CUDA
writer->writeLine(formatString("CUDA compiler: %s", CUDA_COMPILER_INFO));
- writer->writeLine(formatString("CUDA compiler flags:%s", CUDA_COMPILER_FLAGS));
+ writer->writeLine(formatString(
+ "CUDA compiler flags:%s %s", CUDA_COMPILER_FLAGS, CMAKE_BUILD_CONFIGURATION_CXX_FLAGS));
writer->writeLine("CUDA driver: " + gmx::getCudaDriverVersionString());
writer->writeLine("CUDA runtime: " + gmx::getCudaRuntimeVersionString());
#endif
+#if GMX_SYCL_DPCPP
+ writer->writeLine(formatString("SYCL DPC++ flags: %s", SYCL_DPCPP_COMPILER_FLAGS));
+ writer->writeLine("SYCL DPC++ version: " + gmx::getSyclCompilerVersion());
+#endif
+#if GMX_SYCL_HIPSYCL
+ writer->writeLine(formatString("hipSYCL launcher: %s", SYCL_HIPSYCL_COMPILER_LAUNCHER));
+ writer->writeLine(formatString("hipSYCL flags: %s", SYCL_HIPSYCL_COMPILER_FLAGS));
+ writer->writeLine(formatString("hipSYCL targets: %s", SYCL_HIPSYCL_TARGETS));
+ writer->writeLine("hipSYCL version: " + gmx::getSyclCompilerVersion());
+#endif
}
//! \endcond
namespace gmx
{
-BinaryInformationSettings::BinaryInformationSettings()
- : bExtendedInfo_(false), bCopyright_(false),
- bGeneratedByHeader_(false), prefix_(""), suffix_("")
+BinaryInformationSettings::BinaryInformationSettings() :
+ bExtendedInfo_(false),
+ bCopyright_(false),
+ bProcessId_(false),
+ bGeneratedByHeader_(false),
+ prefix_(""),
+ suffix_("")
{
}
-void printBinaryInformation(FILE *fp,
- const IProgramContext &programContext)
+void printBinaryInformation(FILE* fp, const IProgramContext& programContext)
{
TextWriter writer(fp);
printBinaryInformation(&writer, programContext, BinaryInformationSettings());
}
-void printBinaryInformation(FILE *fp,
- const IProgramContext &programContext,
- const BinaryInformationSettings &settings)
+void printBinaryInformation(FILE* fp,
+ const IProgramContext& programContext,
+ const BinaryInformationSettings& settings)
{
try
{
TextWriter writer(fp);
printBinaryInformation(&writer, programContext, settings);
}
- GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
+ GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
}
-void printBinaryInformation(TextWriter *writer,
- const IProgramContext &programContext,
- const BinaryInformationSettings &settings)
+void printBinaryInformation(TextWriter* writer,
+ const IProgramContext& programContext,
+ const BinaryInformationSettings& settings)
{
// TODO Perhaps the writer could be configured with the prefix and
// suffix strings from the settings?
- const char *prefix = settings.prefix_;
- const char *suffix = settings.suffix_;
- const char *precisionString = "";
+ const char* prefix = settings.prefix_;
+ const char* suffix = settings.suffix_;
+ const char* precisionString = "";
#if GMX_DOUBLE
precisionString = " (double precision)";
#endif
- const char *const name = programContext.displayName();
+ const char* const name = programContext.displayName();
if (settings.bGeneratedByHeader_)
{
writer->writeLine(formatString("%sCreated by:%s", prefix, suffix));
// TODO: It would be nice to know here whether we are really running a
// Gromacs binary or some other binary that is calling Gromacs; we
// could then print "%s is part of GROMACS" or some alternative text.
- std::string title
- = formatString(":-) GROMACS - %s, %s%s (-:", name, gmx_version(), precisionString);
- const int indent
- = centeringOffset(78 - std::strlen(prefix) - std::strlen(suffix), title.length()) + 1;
+ std::string title = formatString(":-) GROMACS - %s, %s%s (-:", name, gmx_version(), precisionString);
+ const int indent =
+ centeringOffset(78 - std::strlen(prefix) - std::strlen(suffix), title.length()) + 1;
writer->writeLine(formatString("%s%*c%s%s", prefix, indent, ' ', title.c_str(), suffix));
writer->writeLine(formatString("%s%s", prefix, suffix));
if (settings.bCopyright_)
// necessary to read stuff above the copyright notice.
// The line above the copyright notice puts the copyright notice is
// context, though.
- writer->writeLine(formatString("%sGROMACS: %s, version %s%s%s", prefix, name,
- gmx_version(), precisionString, suffix));
+ writer->writeLine(formatString(
+ "%sGROMACS: %s, version %s%s%s", prefix, name, gmx_version(), precisionString, suffix));
}
- const char *const binaryPath = programContext.fullBinaryPath();
+ const char* const binaryPath = programContext.fullBinaryPath();
if (!gmx::isNullOrEmpty(binaryPath))
{
writer->writeLine(formatString("%sExecutable: %s%s", prefix, binaryPath, suffix));
const gmx::InstallationPrefixInfo installPrefix = programContext.installationPrefix();
if (!gmx::isNullOrEmpty(installPrefix.path))
{
- writer->writeLine(formatString("%sData prefix: %s%s%s", prefix, installPrefix.path,
- installPrefix.bSourceLayout ? " (source tree)" : "", suffix));
+ writer->writeLine(formatString("%sData prefix: %s%s%s",
+ prefix,
+ installPrefix.path,
+ installPrefix.bSourceLayout ? " (source tree)" : "",
+ suffix));
}
const std::string workingDir = Path::getWorkingDirectory();
if (!workingDir.empty())
{
writer->writeLine(formatString("%sWorking dir: %s%s", prefix, workingDir.c_str(), suffix));
}
- const char *const commandLine = programContext.commandLine();
+ if (settings.bProcessId_)
+ {
+ writer->writeLine(formatString("%sProcess ID: %d%s", prefix, gmx_getpid(), suffix));
+ }
+ const char* const commandLine = programContext.commandLine();
if (!gmx::isNullOrEmpty(commandLine))
{
- writer->writeLine(formatString("%sCommand line:%s\n%s %s%s",
- prefix, suffix, prefix, commandLine, suffix));
+ writer->writeLine(formatString(
+ "%sCommand line:%s\n%s %s%s", prefix, suffix, prefix, commandLine, suffix));
}
if (settings.bExtendedInfo_)
{
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff