void printBinaryInformation(FILE *fp,
const ProgramContextInterface &programContext,
const BinaryInformationSettings &settings)
{
const char *prefix = settings.prefix_;
const char *suffix = settings.suffix_;
const char *precisionString = "";
#ifdef GMX_DOUBLE
precisionString = " (double precision)";
#endif
const char *const name = programContext.displayName();
if (settings.bGeneratedByHeader_)
{
fprintf(fp, "%sCreated by:%s\n", prefix, suffix);
}
if (settings.bCopyright_)
{
GMX_RELEASE_ASSERT(prefix[0] == '\0' && suffix[0] == '\0',
"Prefix/suffix not supported with copyright");
// This line is printed again after the copyright notice to make it
// appear together with all the other information, so that it is not
// necessary to read stuff above the copyright notice.
// The line above the copyright notice puts the copyright notice is
// context, though.
// 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.
fprintf(fp, "%sGROMACS: %s, %s%s%s\n", prefix, name,
gmx_version(), precisionString, suffix);
fprintf(fp, "\n");
printCopyright(fp);
fprintf(fp, "\n");
}
fprintf(fp, "%sGROMACS: %s, %s%s%s\n", prefix, name,
gmx_version(), precisionString, suffix);
const char *const binaryPath = programContext.fullBinaryPath();
if (binaryPath != NULL && binaryPath[0] != '\0')
{
fprintf(fp, "%sExecutable: %s%s\n", prefix, binaryPath, suffix);
}
const char *const libraryPath = programContext.defaultLibraryDataPath();
if (libraryPath != NULL && libraryPath[0] != '\0')
{
fprintf(fp, "%sLibrary dir: %s%s\n", prefix, libraryPath, suffix);
}
const char *const commandLine = programContext.commandLine();
if (commandLine != NULL && commandLine[0] != '\0')
{
fprintf(fp, "%sCommand line:%s\n%s %s%s\n",
prefix, suffix, prefix, commandLine, suffix);
}
if (settings.bExtendedInfo_)
{
GMX_RELEASE_ASSERT(prefix[0] == '\0' && suffix[0] == '\0',
"Prefix/suffix not supported with extended info");
fprintf(fp, "\n");
gmx_print_version_info(fp);
}
}
void printFatalErrorHeader(FILE *fp, const char *title,
const char *func, const char *file, int line)
{
// In case ProgramInfo is not initialized and there is an issue with the
// initialization, fall back to "GROMACS".
const char *programName = "GROMACS";
try
{
programName = getProgramContext().displayName();
}
catch (const std::exception &)
{
}
std::fprintf(fp, "\n-------------------------------------------------------\n");
std::fprintf(fp, "Program: %s, version %s\n", programName, gmx_version());
if (file != nullptr)
{
std::fprintf(fp, "Source file: %s (line %d)\n",
Path::stripSourcePrefix(file), line);
}
if (func != nullptr)
{
std::fprintf(fp, "Function: %s\n", func);
}
if (gmx_node_num() > 1)
{
std::fprintf(fp, "MPI rank: %d (out of %d)\n", gmx_node_rank(), gmx_node_num());
}
std::fprintf(fp, "\n");
std::fprintf(fp, "%s:\n", title);
}
void printFatalErrorHeader(FILE *fp, const char *title,
const char *func, const char *file, int line)
{
// In case ProgramInfo is not initialized and there is an issue with the
// initialization, fall back to "GROMACS".
const char *programName = "GROMACS";
try
{
programName = getProgramContext().displayName();
}
catch (const std::exception &)
{
}
std::fprintf(fp, "\n-------------------------------------------------------\n");
std::fprintf(fp, "Program: %s, %s\n", programName, gmx_version());
if (file != NULL)
{
// TODO: Check whether this works on Windows. If it doesn't, perhaps
// add Path::startsWith().
if (startsWith(file, CMAKE_SOURCE_DIR))
{
file += std::strlen(CMAKE_SOURCE_DIR);
if (file[0] == '/' || file[0] == '\\')
{
++file;
}
}
std::fprintf(fp, "Source file: %s (line %d)\n", file, line);
}
if (func != NULL)
{
std::fprintf(fp, "Function: %s\n", func);
}
std::fprintf(fp, "\n");
std::fprintf(fp, "%s:\n", title);
}
static void gmx_print_version_info(FILE *fp)
{
fprintf(fp, "Gromacs version: %s\n", gmx_version());
const char *const git_hash = gmx_version_git_full_hash();
if (git_hash[0] != '\0')
{
fprintf(fp, "GIT SHA1 hash: %s\n", git_hash);
}
const char *const base_hash = gmx_version_git_central_base_hash();
if (base_hash[0] != '\0')
{
fprintf(fp, "Branched from: %s\n", base_hash);
}
#ifdef GMX_DOUBLE
fprintf(fp, "Precision: double\n");
#else
fprintf(fp, "Precision: single\n");
#endif
fprintf(fp, "Memory model: %u bit\n", (unsigned)(8*sizeof(void *)));
#ifdef GMX_THREAD_MPI
fprintf(fp, "MPI library: thread_mpi\n");
#elif defined(GMX_MPI)
fprintf(fp, "MPI library: MPI\n");
#else
fprintf(fp, "MPI library: none\n");
#endif
#ifdef GMX_OPENMP
fprintf(fp, "OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = %d)\n", GMX_OPENMP_MAX_THREADS);
#else
fprintf(fp, "OpenMP support: disabled\n");
#endif
#ifdef GMX_GPU
fprintf(fp, "GPU support: enabled\n");
#else
fprintf(fp, "GPU support: disabled\n");
#endif
/* A preprocessor trick to avoid duplicating logic from vec.h */
#define gmx_stringify2(x) #x
#define gmx_stringify(x) gmx_stringify2(x)
fprintf(fp, "invsqrt routine: %s\n", gmx_stringify(gmx_invsqrt(x)));
fprintf(fp, "SIMD instructions: %s\n", GMX_SIMD_STRING);
fprintf(fp, "FFT library: %s\n", gmx_fft_get_version_info());
#ifdef HAVE_RDTSCP
fprintf(fp, "RDTSCP usage: enabled\n");
#else
fprintf(fp, "RDTSCP usage: disabled\n");
#endif
#ifdef GMX_CXX11
fprintf(fp, "C++11 compilation: enabled\n");
#else
fprintf(fp, "C++11 compilation: disabled\n");
#endif
#ifdef GMX_USE_TNG
fprintf(fp, "TNG support: enabled\n");
#else
fprintf(fp, "TNG support: disabled\n");
#endif
#ifdef HAVE_EXTRAE
unsigned major, minor, revision;
Extrae_get_version(&major, &minor, &revision);
fprintf(fp, "Tracing support: enabled. Using Extrae-%d.%d.%d\n", major, minor, revision);
#else
fprintf(fp, "Tracing support: disabled\n");
#endif
fprintf(fp, "Built on: %s\n", BUILD_TIME);
fprintf(fp, "Built by: %s\n", BUILD_USER);
fprintf(fp, "Build OS/arch: %s\n", BUILD_HOST);
fprintf(fp, "Build CPU vendor: %s\n", BUILD_CPU_VENDOR);
fprintf(fp, "Build CPU brand: %s\n", BUILD_CPU_BRAND);
fprintf(fp, "Build CPU family: %d Model: %d Stepping: %d\n",
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. */
fprintf(fp, "Build CPU features: %s\n", BUILD_CPU_FEATURES);
fprintf(fp, "C compiler: %s\n", BUILD_C_COMPILER);
fprintf(fp, "C compiler flags: %s\n", BUILD_CFLAGS);
fprintf(fp, "C++ compiler: %s\n", BUILD_CXX_COMPILER);
fprintf(fp, "C++ compiler flags: %s\n", BUILD_CXXFLAGS);
#ifdef HAVE_LIBMKL
/* MKL might be used for LAPACK/BLAS even if FFTs use FFTW, so keep it separate */
fprintf(fp, "Linked with Intel MKL version %d.%d.%d.\n",
__INTEL_MKL__, __INTEL_MKL_MINOR__, __INTEL_MKL_UPDATE__);
#endif
#ifdef GMX_EXTERNAL_BOOST
const bool bExternalBoost = true;
#else
const bool bExternalBoost = false;
#endif
fprintf(fp, "Boost version: %d.%d.%d%s\n", BOOST_VERSION / 100000,
BOOST_VERSION / 100 % 1000, BOOST_VERSION % 100,
bExternalBoost ? " (external)" : " (internal)");
#ifdef GMX_GPU
gmx_print_version_info_gpu(fp);
#endif
}
const char *GromacsVersion()
{
return gmx_version();
}
void gmx_mtxio_write(const char * filename,
int nrow,
int ncol,
real * full_matrix,
gmx_sparsematrix_t * sparse_matrix)
{
t_fileio *fio;
int i, j, prec;
size_t sz;
if (full_matrix != nullptr && sparse_matrix != nullptr)
{
gmx_fatal(FARGS, "Both full AND sparse matrix specified to gmx_mtxio_write().\n");
}
fio = gmx_fio_open(filename, "w");
/* Write magic number */
i = GMX_MTXIO_MAGIC_NUMBER;
gmx_fio_do_int(fio, i);
/* Write generating Gromacs version */
gmx_fio_write_string(fio, gmx_version());
/* Write 1 for double, 0 for single precision */
if (sizeof(real) == sizeof(double))
{
prec = 1;
}
else
{
prec = 0;
}
gmx_fio_do_int(fio, prec);
gmx_fio_do_int(fio, nrow);
gmx_fio_do_int(fio, ncol);
if (full_matrix != nullptr)
{
/* Full matrix storage format */
i = GMX_MTXIO_FULL_MATRIX;
gmx_fio_do_int(fio, i);
sz = nrow*ncol;
gmx_fio_ndo_real(fio, full_matrix, sz);
}
else
{
/* Sparse storage */
i = GMX_MTXIO_SPARSE_MATRIX;
gmx_fio_do_int(fio, i);
gmx_fio_do_gmx_bool(fio, sparse_matrix->compressed_symmetric);
gmx_fio_do_int(fio, sparse_matrix->nrow);
if (sparse_matrix->nrow != nrow)
{
gmx_fatal(FARGS, "Internal inconsistency in sparse matrix.\n");
}
gmx_fio_ndo_int(fio, sparse_matrix->ndata, sparse_matrix->nrow);
for (i = 0; i < sparse_matrix->nrow; i++)
{
for (j = 0; j < sparse_matrix->ndata[i]; j++)
{
gmx_fio_do_int(fio, sparse_matrix->data[i][j].col);
gmx_fio_do_real(fio, sparse_matrix->data[i][j].value);
}
}
}
gmx_fio_close(fio);
}
void printBinaryInformation(FILE *fp,
const ProgramContextInterface &programContext,
const BinaryInformationSettings &settings)
{
const char *prefix = settings.prefix_;
const char *suffix = settings.suffix_;
const char *precisionString = "";
#ifdef GMX_DOUBLE
precisionString = " (double precision)";
#endif
const char *const name = programContext.displayName();
if (settings.bGeneratedByHeader_)
{
fprintf(fp, "%sCreated by:%s\n", 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 - strlen(prefix) - strlen(suffix), title.length()) + 1;
fprintf(fp, "%s%*c%s%s\n", prefix, indent, ' ', title.c_str(), suffix);
fprintf(fp, "%s%s\n", prefix, suffix);
if (settings.bCopyright_)
{
GMX_RELEASE_ASSERT(prefix[0] == '\0' && suffix[0] == '\0',
"Prefix/suffix not supported with copyright");
printCopyright(fp);
fprintf(fp, "\n");
// This line is printed again after the copyright notice to make it
// appear together with all the other information, so that it is not
// necessary to read stuff above the copyright notice.
// The line above the copyright notice puts the copyright notice is
// context, though.
fprintf(fp, "%sGROMACS: %s, %s%s%s\n", prefix, name,
gmx_version(), precisionString, suffix);
}
const char *const binaryPath = programContext.fullBinaryPath();
if (!gmx::isNullOrEmpty(binaryPath))
{
fprintf(fp, "%sExecutable: %s%s\n", prefix, binaryPath, suffix);
}
const gmx::InstallationPrefixInfo installPrefix = programContext.installationPrefix();
if (!gmx::isNullOrEmpty(installPrefix.path))
{
fprintf(fp, "%sData prefix: %s%s%s\n", prefix, installPrefix.path,
installPrefix.bSourceLayout ? " (source tree)" : "", suffix);
}
const char *const commandLine = programContext.commandLine();
if (!gmx::isNullOrEmpty(commandLine))
{
fprintf(fp, "%sCommand line:%s\n%s %s%s\n",
prefix, suffix, prefix, commandLine, suffix);
}
if (settings.bExtendedInfo_)
{
GMX_RELEASE_ASSERT(prefix[0] == '\0' && suffix[0] == '\0',
"Prefix/suffix not supported with extended info");
fprintf(fp, "\n");
gmx_print_version_info(fp);
}
}
