2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2004, The GROMACS development team.
6 * Copyright (c) 2013,2014, by the GROMACS development team, led by
7 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
8 * and including many others, as listed in the AUTHORS file in the
9 * top-level source directory and at http://www.gromacs.org.
11 * GROMACS is free software; you can redistribute it and/or
12 * modify it under the terms of the GNU Lesser General Public License
13 * as published by the Free Software Foundation; either version 2.1
14 * of the License, or (at your option) any later version.
16 * GROMACS is distributed in the hope that it will be useful,
17 * but WITHOUT ANY WARRANTY; without even the implied warranty of
18 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
19 * Lesser General Public License for more details.
21 * You should have received a copy of the GNU Lesser General Public
22 * License along with GROMACS; if not, see
23 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
24 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
26 * If you want to redistribute modifications to GROMACS, please
27 * consider that scientific software is very special. Version
28 * control is crucial - bugs must be traceable. We will be happy to
29 * consider code for inclusion in the official distribution, but
30 * derived work must not be called official GROMACS. Details are found
31 * in the README & COPYING files - if they are missing, get the
32 * official version at http://www.gromacs.org.
34 * To help us fund GROMACS development, we humbly ask that you cite
35 * the research papers on the package. Check out http://www.gromacs.org.
52 #include <boost/version.hpp>
54 /* This file is completely threadsafe - keep it that way! */
56 #include "gromacs/legacyheaders/macros.h"
57 #include "gromacs/legacyheaders/random.h"
58 #include "gromacs/legacyheaders/smalloc.h"
59 #include "gromacs/legacyheaders/string2.h"
60 #include "gromacs/legacyheaders/vec.h"
62 #include "gromacs/fft/fft.h"
63 #include "gromacs/fileio/futil.h"
64 #include "gromacs/fileio/strdb.h"
65 #include "gromacs/utility/exceptions.h"
66 #include "gromacs/utility/gmxassert.h"
67 #include "gromacs/utility/programinfo.h"
69 #include "buildinfo.h"
71 static gmx_bool be_cool(void)
73 /* Yes, it is bad to check the environment variable every call,
74 * but we dont call this routine often, and it avoids using
75 * a mutex for locking the variable...
77 #ifdef GMX_COOL_QUOTES
78 return (getenv("GMX_NO_QUOTES") == NULL);
85 static void pukeit(const char *db, const char *defstring, char *retstring,
86 int retsize, int *cqnum)
93 if (be_cool() && ((fp = low_libopen(db, FALSE)) != NULL))
95 nhlp = fget_lines(fp, &help);
96 /* for libraries we can use the low-level close routines */
99 *cqnum = static_cast<int>(nhlp*rando(&seed));
100 if (strlen(help[*cqnum]) >= STRLEN)
102 help[*cqnum][STRLEN-1] = '\0';
104 strncpy(retstring, help[*cqnum], retsize);
105 for (i = 0; (i < nhlp); i++)
114 strncpy(retstring, defstring, retsize);
118 void bromacs(char *retstring, int retsize)
122 pukeit("bromacs.dat",
123 "Groningen Machine for Chemical Simulation",
124 retstring, retsize, &dum);
127 void cool_quote(char *retstring, int retsize, int *cqnum)
142 /* protect audience from explicit lyrics */
143 snew(tmpstr, retsize+1);
144 pukeit("gurgle.dat", "Thanx for Using GROMACS - Have a Nice Day",
145 tmpstr, retsize-2, p);
147 if ((ptr = strchr(tmpstr, '_')) != NULL)
151 sprintf(retstring, "\"%s\" %s", tmpstr, ptr);
155 strcpy(retstring, tmpstr);
160 static void printCopyright(FILE *fp)
162 static const char * const Contributors[] = {
165 "Herman J.C. Berendsen",
172 "Christoph Junghans",
188 "Christian Wennberg",
191 static const char * const CopyrightText[] = {
192 "Copyright (c) 1991-2000, University of Groningen, The Netherlands.",
193 "Copyright (c) 2001-2014, The GROMACS development team at",
194 "Uppsala University, Stockholm University and",
195 "the Royal Institute of Technology, Sweden.",
196 "check out http://www.gromacs.org for more information."
198 static const char * const LicenseText[] = {
199 "GROMACS is free software; you can redistribute it and/or modify it",
200 "under the terms of the GNU Lesser General Public License",
201 "as published by the Free Software Foundation; either version 2.1",
202 "of the License, or (at your option) any later version."
205 #define NCONTRIBUTORS (int)asize(Contributors)
206 #define NCR (int)asize(CopyrightText)
208 // FAH has an exception permission from LGPL to allow digital signatures in Gromacs.
212 #define NLICENSE (int)asize(LicenseText)
215 fprintf(fp, "GROMACS is written by:\n");
216 for (int i = 0; i < NCONTRIBUTORS; )
218 for (int j = 0; j < 4 && i < NCONTRIBUTORS; ++j, ++i)
220 fprintf(fp, "%-18s ", Contributors[i]);
224 fprintf(fp, "and the project leaders:\n");
225 fprintf(fp, "Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel\n");
227 for (int i = 0; i < NCR; ++i)
229 fprintf(fp, "%s\n", CopyrightText[i]);
232 for (int i = 0; i < NLICENSE; ++i)
234 fprintf(fp, "%s\n", LicenseText[i]);
239 void gmx_thanx(FILE *fp)
244 /* protect the audience from suggestive discussions */
245 cool_quote(cq, 1023, &cqnum);
249 fprintf(fp, "\ngcq#%d: %s\n\n", cqnum, cq);
253 fprintf(fp, "\n%s\n\n", cq);
266 void please_cite(FILE *fp, const char *key)
268 static const t_citerec citedb[] = {
270 "M. P. Allen and D. J. Tildesley",
271 "Computer simulation of liquids",
272 "Oxford Science Publications",
275 "H. J. C. Berendsen, D. van der Spoel and R. van Drunen",
276 "GROMACS: A message-passing parallel molecular dynamics implementation",
280 "H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak",
281 "Molecular dynamics with coupling to an external bath",
283 81, 1984, "3684-3690" },
285 "J. P. Ryckaert and G. Ciccotti and H. J. C. Berendsen",
286 "Numerical Integration of the Cartesian Equations of Motion of a System with Constraints; Molecular Dynamics of n-Alkanes",
288 23, 1977, "327-341" },
290 "S. Miyamoto and P. A. Kollman",
291 "SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models",
293 13, 1992, "952-962" },
295 "D. T. Cromer & J. B. Mann",
296 "X-ray scattering factors computed from numerical Hartree-Fock wave functions",
300 "E. Barth and K. Kuczera and B. Leimkuhler and R. D. Skeel",
301 "Algorithms for Constrained Molecular Dynamics",
303 16, 1995, "1192-1209" },
305 "U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen ",
306 "A smooth particle mesh Ewald method",
308 103, 1995, "8577-8592" },
310 "A. E. Torda and R. M. Scheek and W. F. van Gunsteren",
311 "Time-dependent distance restraints in molecular dynamics simulations",
313 157, 1989, "289-294" },
315 "I. G. Tironi and R. Sperb and P. E. Smith and W. F. van Gunsteren",
316 "Generalized reaction field method for molecular dynamics simulations",
318 102, 1995, "5451-5459" },
320 "B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije",
321 "LINCS: A Linear Constraint Solver for molecular simulations",
323 18, 1997, "1463-1472" },
326 "P-LINCS: A Parallel Linear Constraint Solver for molecular simulation",
327 "J. Chem. Theory Comput.",
328 4, 2008, "116-122" },
330 "B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl",
331 "GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation",
332 "J. Chem. Theory Comput.",
333 4, 2008, "435-447" },
335 "J. S. Hub, B. L. de Groot and D. van der Spoel",
336 "g_wham - A free weighted histogram analysis implementation including robust error and autocorrelation estimates",
337 "J. Chem. Theory Comput.",
338 6, 2010, "3713-3720"},
340 "Y. In-Chul and M. L. Berkowitz",
341 "Ewald summation for systems with slab geometry",
343 111, 1999, "3155-3162" },
345 "B. L. de Groot and D. M. F. van Aalten and R. M. Scheek and A. Amadei and G. Vriend and H. J. C. Berendsen",
346 "Prediction of Protein Conformational Freedom From Distance Constrains",
348 29, 1997, "240-251" },
350 "D. van der Spoel and P. J. van Maaren and H. J. C. Berendsen",
351 "A systematic study of water models for molecular simulation. Derivation of models optimized for use with a reaction-field.",
353 108, 1998, "10220-10230" },
355 "D. S. Wishart and A. M. Nip",
356 "Protein Chemical Shift Analysis: A Practical Guide",
357 "Biochem. Cell Biol.",
358 76, 1998, "153-163" },
360 "V. N. Maiorov and G. M. Crippen",
361 "Size-Independent Comparison of Protein Three-Dimensional Structures",
362 "PROTEINS: Struct. Funct. Gen.",
363 22, 1995, "273-283" },
365 "K. A. Feenstra and B. Hess and H. J. C. Berendsen",
366 "Improving Efficiency of Large Time-scale Molecular Dynamics Simulations of Hydrogen-rich Systems",
368 20, 1999, "786-798" },
370 "Tuanan C. Lourenco and Mariny F. C. Coelho and Teodorico C. Ramalho and David van der Spoel and Luciano T. Costa",
371 "Insights on the Solubility of CO2 in 1-Ethyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide from the Microscopic Point of View",
372 "Environ. Sci. Technol.",
373 47, 2013, "7421-7429" },
375 "N. Timneanu and C. Caleman and J. Hajdu and D. van der Spoel",
376 "Auger Electron Cascades in Water and Ice",
378 299, 2004, "277-283" },
380 "T. A. Pascal and S. T. Lin and W. A. Goddard III",
381 "Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics",
382 "Phys. Chem. Chem. Phys.",
383 13, 2011, "169-181" },
385 "C. Caleman and P. J. van Maaren and M. Hong and J. S. Hub and L. T. da Costa and D. van der Spoel",
386 "Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant",
387 "J. Chem. Theo. Comp.",
390 "E. Lindahl and B. Hess and D. van der Spoel",
391 "GROMACS 3.0: A package for molecular simulation and trajectory analysis",
393 7, 2001, "306-317" },
395 "J. Wang and W. Wang and S. Huo and M. Lee and P. A. Kollman",
396 "Solvation model based on weighted solvent accessible surface area",
398 105, 2001, "5055-5067" },
400 "D. Eisenberg and A. D. McLachlan",
401 "Solvation energy in protein folding and binding",
403 319, 1986, "199-203" },
406 "van der Waals Volumes and Radii",
408 68, 1964, "441-451" },
410 "Frank Eisenhaber and Philip Lijnzaad and Patrick Argos and Chris Sander and Michael Scharf",
411 "The Double Cube Lattice Method: Efficient Approaches to Numerical Integration of Surface Area and Volume and to Dot Surface Contouring of Molecular Assemblies",
413 16, 1995, "273-284" },
415 "B. Hess, H. Saint-Martin and H.J.C. Berendsen",
416 "Flexible constraints: an adiabatic treatment of quantum degrees of freedom, with application to the flexible and polarizable MCDHO model for water",
418 116, 2002, "9602-9610" },
420 "Csaba Hetenyi and David van der Spoel",
421 "Efficient docking of peptides to proteins without prior knowledge of the binding site.",
423 11, 2002, "1729-1737" },
425 "B. Hess and R.M. Scheek",
426 "Orientation restraints in molecular dynamics simulations using time and ensemble averaging",
428 164, 2003, "19-27" },
430 "A. K. Rappe and W. A. Goddard III",
431 "Charge Equillibration for Molecular Dynamics Simulations",
433 95, 1991, "3358-3363" },
435 "Y. Mu, P. H. Nguyen and G. Stock",
436 "Energy landscape of a small peptide revelaed by dihedral angle principal component analysis",
437 "Prot. Struct. Funct. Bioinf.",
440 "T. Okabe and M. Kawata and Y. Okamoto and M. Mikami",
441 "Replica-exchange {M}onte {C}arlo method for the isobaric-isothermal ensemble",
443 335, 2001, "435-439" },
445 "K. Hukushima and K. Nemoto",
446 "Exchange Monte Carlo Method and Application to Spin Glass Simulations",
447 "J. Phys. Soc. Jpn.",
448 65, 1996, "1604-1608" },
451 "Dipolar Relaxation and Nuclear Overhauser effects in nonrigid molecules: The effect of fluctuating internuclear distances",
453 72, 1980, "6035-6043" },
455 "P. Bultinck and W. Langenaeker and P. Lahorte and F. De Proft and P. Geerlings and M. Waroquier and J. P. Tollenaere",
456 "The electronegativity equalization method I: Parametrization and validation for atomic charge calculations",
458 106, 2002, "7887-7894" },
460 "Q. Y. Yang and K. A. Sharp",
461 "Atomic charge parameters for the finite difference Poisson-Boltzmann method using electronegativity neutralization",
462 "J. Chem. Theory Comput.",
463 2, 2006, "1152-1167" },
465 "D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen",
466 "GROMACS: Fast, Flexible and Free",
468 26, 2005, "1701-1719" },
470 "D. van der Spoel, P. J. van Maaren, P. Larsson and N. Timneanu",
471 "Thermodynamics of hydrogen bonding in hydrophilic and hydrophobic media",
473 110, 2006, "4393-4398" },
475 "D. van der Spoel and M. M. Seibert",
476 "Protein folding kinetics and thermodynamics from atomistic simulations",
477 "Phys. Rev. Letters",
478 96, 2006, "238102" },
481 "Transverse-current autocorrelation-function calculations of the shear viscosity for molecular liquids",
483 49, 1994, "359-366" },
485 "G. Bussi, D. Donadio and M. Parrinello",
486 "Canonical sampling through velocity rescaling",
488 126, 2007, "014101" },
490 "J. S. Hub and B. L. de Groot",
491 "Does CO2 permeate through Aquaporin-1?",
493 91, 2006, "842-848" },
495 "J. S. Hub and B. L. de Groot",
496 "Mechanism of selectivity in aquaporins and aquaglyceroporins",
498 105, 2008, "1198-1203" },
500 "M. S. Friedrichs, P. Eastman, V. Vaidyanathan, M. Houston, S. LeGrand, A. L. Beberg, D. L. Ensign, C. M. Bruns, and V. S. Pande",
501 "Accelerating Molecular Dynamic Simulation on Graphics Processing Units",
503 30, 2009, "864-872" },
505 "O. Engin, A. Villa, M. Sayar and B. Hess",
506 "Driving Forces for Adsorption of Amphiphilic Peptides to Air-Water Interface",
508 114, 2010, "11093" },
510 "S. Fritsch, C. Junghans and K. Kremer",
511 "Adaptive molecular simulation study on structure formation of toluene around C60 using Gromacs",
512 "J. Chem. Theo. Comp.",
515 "C. Junghans and S. Poblete",
516 "A reference implementation of the adaptive resolution scheme in ESPResSo",
520 "H. Wang, F. Dommert, C.Holm",
521 "Optimizing working parameters of the smooth particle mesh Ewald algorithm in terms of accuracy and efficiency",
523 133, 2010, "034117" },
525 "Y. Sugita, Y. Okamoto",
526 "Replica-exchange molecular dynamics method for protein folding",
528 314, 1999, "141-151" },
530 "C. Kutzner and J. Czub and H. Grubmuller",
531 "Keep it Flexible: Driving Macromolecular Rotary Motions in Atomistic Simulations with GROMACS",
532 "J. Chem. Theory Comput.",
533 7, 2011, "1381-1393" },
535 "M. Hoefling, N. Lima, D. Haenni, C.A.M. Seidel, B. Schuler, H. Grubmuller",
536 "Structural Heterogeneity and Quantitative FRET Efficiency Distributions of Polyprolines through a Hybrid Atomistic Simulation and Monte Carlo Approach",
540 "R. W. Hockney and J. W. Eastwood",
541 "Computer simulation using particles",
545 "V. Ballenegger, J.J. Cerda, and C. Holm",
546 "How to Convert SPME to P3M: Influence Functions and Error Estimates",
547 "J. Chem. Theory Comput.",
548 8, 2012, "936-947" },
550 "Garmay Yu, Shvetsov A, Karelov D, Lebedev D, Radulescu A, Petukhov M, Isaev-Ivanov V",
551 "Correlated motion of protein subdomains and large-scale conformational flexibility of RecA protein filament",
552 "Journal of Physics: Conference Series",
553 340, 2012, "012094" },
555 "C. Kutzner, H. Grubmuller, B. L. de Groot, and U. Zachariae",
556 "Computational Electrophysiology: The Molecular Dynamics of Ion Channel Permeation and Selectivity in Atomistic Detail",
558 101, 2011, "809-817"}
560 #define NSTR (int)asize(citedb)
565 #define LINE_WIDTH 79
572 for (index = 0; (index < NSTR) && (strcmp(citedb[index].key, key) != 0); index++)
577 fprintf(fp, "\n++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++\n");
580 /* Insert newlines */
581 author = wrap_lines(citedb[index].author, LINE_WIDTH, 0, FALSE);
582 title = wrap_lines(citedb[index].title, LINE_WIDTH, 0, FALSE);
583 fprintf(fp, "%s\n%s\n%s %d (%d) pp. %s\n",
584 author, title, citedb[index].journal,
585 citedb[index].volume, citedb[index].year,
586 citedb[index].pages);
592 fprintf(fp, "Entry %s not found in citation database\n", key);
594 fprintf(fp, "-------- -------- --- Thank You --- -------- --------\n\n");
598 #ifdef GMX_GIT_VERSION_INFO
599 /* Version information generated at compile time. */
600 #include "gromacs/utility/gitversion.h"
602 /* Fall back to statically defined version. */
603 static const char _gmx_ver_string[] = "VERSION " VERSION;
606 const char *GromacsVersion()
608 return _gmx_ver_string;
611 const char *ShortProgram(void)
615 // TODO: Use the display name once it doesn't break anything.
616 return gmx::ProgramInfo::getInstance().programName().c_str();
618 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
621 const char *Program(void)
625 return gmx::ProgramInfo::getInstance().fullBinaryPath().c_str();
627 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
631 extern void gmx_print_version_info_gpu(FILE *fp);
633 static void gmx_print_version_info(FILE *fp)
635 fprintf(fp, "Gromacs version: %s\n", _gmx_ver_string);
636 #ifdef GMX_GIT_VERSION_INFO
637 fprintf(fp, "GIT SHA1 hash: %s\n", _gmx_full_git_hash);
638 /* Only print out the branch information if present.
639 * The generating script checks whether the branch point actually
640 * coincides with the hash reported above, and produces an empty string
642 if (_gmx_central_base_hash[0] != 0)
644 fprintf(fp, "Branched from: %s\n", _gmx_central_base_hash);
649 fprintf(fp, "Precision: double\n");
651 fprintf(fp, "Precision: single\n");
653 fprintf(fp, "Memory model: %u bit\n", (unsigned)(8*sizeof(void *)));
655 #ifdef GMX_THREAD_MPI
656 fprintf(fp, "MPI library: thread_mpi\n");
657 #elif defined(GMX_MPI)
658 fprintf(fp, "MPI library: MPI\n");
660 fprintf(fp, "MPI library: none\n");
663 fprintf(fp, "OpenMP support: enabled\n");
665 fprintf(fp, "OpenMP support: disabled\n");
668 fprintf(fp, "GPU support: enabled\n");
670 fprintf(fp, "GPU support: disabled\n");
672 /* A preprocessor trick to avoid duplicating logic from vec.h */
673 #define gmx_stringify2(x) #x
674 #define gmx_stringify(x) gmx_stringify2(x)
675 fprintf(fp, "invsqrt routine: %s\n", gmx_stringify(gmx_invsqrt(x)));
676 fprintf(fp, "CPU acceleration: %s\n", GMX_CPU_ACCELERATION_STRING);
678 fprintf(fp, "FFT library: %s\n", gmx_fft_get_version_info());
680 fprintf(fp, "RDTSCP usage: enabled\n");
682 fprintf(fp, "RDTSCP usage: disabled\n");
685 fprintf(fp, "C++11 compilation: enabled\n");
687 fprintf(fp, "C++11 compilation: disabled\n");
690 fprintf(fp, "TNG support: enabled\n");
692 fprintf(fp, "TNG support: disabled\n");
695 fprintf(fp, "Built on: %s\n", BUILD_TIME);
696 fprintf(fp, "Built by: %s\n", BUILD_USER);
697 fprintf(fp, "Build OS/arch: %s\n", BUILD_HOST);
698 fprintf(fp, "Build CPU vendor: %s\n", BUILD_CPU_VENDOR);
699 fprintf(fp, "Build CPU brand: %s\n", BUILD_CPU_BRAND);
700 fprintf(fp, "Build CPU family: %d Model: %d Stepping: %d\n",
701 BUILD_CPU_FAMILY, BUILD_CPU_MODEL, BUILD_CPU_STEPPING);
702 /* TODO: The below strings can be quite long, so it would be nice to wrap
703 * them. Can wait for later, as the master branch has ready code to do all
705 fprintf(fp, "Build CPU features: %s\n", BUILD_CPU_FEATURES);
706 fprintf(fp, "C compiler: %s\n", BUILD_C_COMPILER);
707 fprintf(fp, "C compiler flags: %s\n", BUILD_CFLAGS);
708 fprintf(fp, "C++ compiler: %s\n", BUILD_CXX_COMPILER);
709 fprintf(fp, "C++ compiler flags: %s\n", BUILD_CXXFLAGS);
711 /* MKL might be used for LAPACK/BLAS even if FFTs use FFTW, so keep it separate */
712 fprintf(fp, "Linked with Intel MKL version %d.%d.%d.\n",
713 __INTEL_MKL__, __INTEL_MKL_MINOR__, __INTEL_MKL_UPDATE__);
715 #ifdef GMX_EXTERNAL_BOOST
716 const bool bExternalBoost = true;
718 const bool bExternalBoost = false;
720 fprintf(fp, "Boost version: %d.%d.%d%s\n", BOOST_VERSION / 100000,
721 BOOST_VERSION / 100 % 1000, BOOST_VERSION % 100,
722 bExternalBoost ? " (external)" : " (internal)");
724 gmx_print_version_info_gpu(fp);
731 BinaryInformationSettings::BinaryInformationSettings()
732 : bExtendedInfo_(false), bCopyright_(false),
733 bGeneratedByHeader_(false), prefix_(""), suffix_("")
737 void printBinaryInformation(FILE *fp, const ProgramInfo &programInfo)
739 printBinaryInformation(fp, programInfo, BinaryInformationSettings());
742 void printBinaryInformation(FILE *fp, const ProgramInfo &programInfo,
743 const BinaryInformationSettings &settings)
745 const char *prefix = settings.prefix_;
746 const char *suffix = settings.suffix_;
747 const char *precisionString = "";
749 precisionString = " (double precision)";
751 const std::string &name = programInfo.displayName();
752 if (settings.bGeneratedByHeader_)
754 fprintf(fp, "%sCreated by:%s\n", prefix, suffix);
756 if (settings.bCopyright_)
758 GMX_RELEASE_ASSERT(prefix[0] == '\0' && suffix[0] == '\0',
759 "Prefix/suffix not supported with copyright");
760 // This line is printed again after the copyright notice to make it
761 // appear together with all the other information, so that it is not
762 // necessary to read stuff above the copyright notice.
763 // The line above the copyright notice puts the copyright notice is
765 // TODO: It would be nice to know here whether we are really running a
766 // Gromacs binary or some other binary that is calling Gromacs; we
767 // could then print "%s is part of GROMACS" or some alternative text.
768 fprintf(fp, "%sGROMACS: %s, %s%s%s\n", prefix, name.c_str(),
769 GromacsVersion(), precisionString, suffix);
774 fprintf(fp, "%sGROMACS: %s, %s%s%s\n", prefix, name.c_str(),
775 GromacsVersion(), precisionString, suffix);
776 fprintf(fp, "%sExecutable: %s%s\n", prefix,
777 programInfo.fullBinaryPath().c_str(), suffix);
778 fprintf(fp, "%sCommand line:%s\n%s %s%s\n",
779 prefix, suffix, prefix, programInfo.commandLine().c_str(), suffix);
780 if (settings.bExtendedInfo_)
782 GMX_RELEASE_ASSERT(prefix[0] == '\0' && suffix[0] == '\0',
783 "Prefix/suffix not supported with extended info");
785 gmx_print_version_info(fp);