* To help us fund GROMACS development, we humbly ask that you cite
* the research papers on the package. Check out http://www.gromacs.org.
*/
-#include "copyrite.h"
+#include "gmxpre.h"
+
+#include "gromacs/legacyheaders/copyrite.h"
-#ifdef HAVE_CONFIG_H
#include "config.h"
-#endif
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <time.h>
+#include <algorithm>
+
#ifdef HAVE_LIBMKL
#include <mkl.h>
#endif
-
#ifdef HAVE_EXTRAE
- #include "extrae_user_events.h"
+#include <extrae_user_events.h>
#endif
-
#include <boost/version.hpp>
/* This file is completely threadsafe - keep it that way! */
-#include "gromacs/legacyheaders/macros.h"
-#include "gromacs/legacyheaders/vec.h"
-
+#include "buildinfo.h"
#include "gromacs/fft/fft.h"
-#include "gromacs/fileio/futil.h"
#include "gromacs/fileio/strdb.h"
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/math/vec.h"
#include "gromacs/random/random.h"
#include "gromacs/utility/baseversion.h"
#include "gromacs/utility/cstringutil.h"
#include "gromacs/utility/exceptions.h"
+#include "gromacs/utility/futil.h"
#include "gromacs/utility/gmxassert.h"
#include "gromacs/utility/programcontext.h"
#include "gromacs/utility/smalloc.h"
-
-#include "buildinfo.h"
+#include "gromacs/utility/stringutil.h"
static gmx_bool be_cool(void)
{
sfree(tmpstr);
}
+static int centeringOffset(int width, int length)
+{
+ return std::max(width - length, 0) / 2;
+}
+
+static void printCentered(FILE *fp, int width, const char *text)
+{
+ const int offset = centeringOffset(width, std::strlen(text));
+ fprintf(fp, "%*s%s", offset, "", text);
+}
+
static void printCopyright(FILE *fp)
{
static const char * const Contributors[] = {
"Sebastian Fritsch",
"Gerrit Groenhof",
"Christoph Junghans",
+ "Anca Hamuraru",
+ "Vincent Hindriksen",
+ "Dimitrios Karkoulis",
"Peter Kasson",
"Carsten Kutzner",
"Per Larsson",
"Michael Shirts",
"Alfons Sijbers",
"Peter Tieleman",
+ "Teemu Virolainen",
"Christian Wennberg",
"Maarten Wolf"
};
static const char * const CopyrightText[] = {
"Copyright (c) 1991-2000, University of Groningen, The Netherlands.",
- "Copyright (c) 2001-2014, The GROMACS development team at",
+ "Copyright (c) 2001-2015, 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."
#define NLICENSE (int)asize(LicenseText)
#endif
- fprintf(fp, "GROMACS is written by:\n");
+ printCentered(fp, 78, "GROMACS is written by:");
+ fprintf(fp, "\n");
for (int i = 0; i < NCONTRIBUTORS; )
{
for (int j = 0; j < 4 && i < NCONTRIBUTORS; ++j, ++i)
{
- fprintf(fp, "%-18s ", Contributors[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),
+ "Formatting buffer is not long enough");
+ std::fill(buf, buf+width, ' ');
+ std::strcpy(buf+offset, Contributors[i]);
+ fprintf(fp, " %-*s", width, buf);
}
fprintf(fp, "\n");
}
- fprintf(fp, "and the project leaders:\n");
- fprintf(fp, "Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel\n");
+ printCentered(fp, 78, "and the project leaders:");
fprintf(fp, "\n");
+ printCentered(fp, 78, "Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel");
+ fprintf(fp, "\n\n");
for (int i = 0; i < NCR; ++i)
{
fprintf(fp, "%s\n", CopyrightText[i]);
"Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics",
"Phys. Chem. Chem. Phys.",
13, 2011, "169-181" },
+ { "Caleman2008a",
+ "C. Caleman and D. van der Spoel",
+ "Picosecond Melting of Ice by an Infrared Laser Pulse: A Simulation Study",
+ "Angew. Chem. Int. Ed",
+ 47, 2008, "1417-1420" },
{ "Caleman2011b",
"C. Caleman and P. J. van Maaren and M. Hong and J. S. Hub and L. T. da Costa and D. van der Spoel",
"Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant",
}
-extern void gmx_print_version_info_gpu(FILE *fp);
+extern void gmx_print_version_info_cuda_gpu(FILE *fp);
static void gmx_print_version_info(FILE *fp)
{
- fprintf(fp, "Gromacs version: %s\n", gmx_version());
+ 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, "MPI library: none\n");
#endif
#ifdef GMX_OPENMP
- fprintf(fp, "OpenMP support: enabled\n");
+ fprintf(fp, "OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = %d)\n", GMX_OPENMP_MAX_THREADS);
#else
fprintf(fp, "OpenMP support: disabled\n");
#endif
fprintf(fp, "GPU support: enabled\n");
#else
fprintf(fp, "GPU support: disabled\n");
+#endif
+#if defined(GMX_GPU) && defined(GMX_USE_OPENCL)
+ fprintf(fp, "OpenCL support: enabled\n");
+#else
+ fprintf(fp, "OpenCL 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)));
-#ifndef __MIC__
fprintf(fp, "SIMD instructions: %s\n", GMX_SIMD_STRING);
-#else
- fprintf(fp, "SIMD instructions: %s\n", "Intel MIC");
-#endif
-
fprintf(fp, "FFT library: %s\n", gmx_fft_get_version_info());
#ifdef HAVE_RDTSCP
fprintf(fp, "RDTSCP usage: enabled\n");
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);
+#if defined(GMX_GPU)
+#ifdef GMX_USE_OPENCL
+ fprintf(fp, "OpenCL include dir: %s\n", OPENCL_INCLUDE_DIR);
+ fprintf(fp, "OpenCL library: %s\n", OPENCL_LIBRARY);
+ fprintf(fp, "OpenCL version: %s\n", OPENCL_VERSION_STRING);
+#else
+ gmx_print_version_info_cuda_gpu(fp);
+#endif
#endif
}
{
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.
- // 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,
+ 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')
+ if (!gmx::isNullOrEmpty(binaryPath))
{
fprintf(fp, "%sExecutable: %s%s\n", prefix, binaryPath, suffix);
}
- const char *const libraryPath = programContext.defaultLibraryDataPath();
- if (libraryPath != NULL && libraryPath[0] != '\0')
+ const gmx::InstallationPrefixInfo installPrefix = programContext.installationPrefix();
+ if (!gmx::isNullOrEmpty(installPrefix.path))
{
- fprintf(fp, "%sLibrary dir: %s%s\n", prefix, libraryPath, suffix);
+ fprintf(fp, "%sData prefix: %s%s%s\n", prefix, installPrefix.path,
+ installPrefix.bSourceLayout ? " (source tree)" : "", suffix);
}
const char *const commandLine = programContext.commandLine();
- if (commandLine != NULL && commandLine[0] != '\0')
+ if (!gmx::isNullOrEmpty(commandLine))
{
fprintf(fp, "%sCommand line:%s\n%s %s%s\n",
prefix, suffix, prefix, commandLine, suffix);
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff