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 /* This file is completely threadsafe - keep it that way! */
54 #include "gromacs/fileio/futil.h"
55 #include "gromacs/legacyheaders/macros.h"
56 #include "gromacs/legacyheaders/random.h"
57 #include "gromacs/legacyheaders/smalloc.h"
58 #include "gromacs/legacyheaders/strdb.h"
59 #include "gromacs/legacyheaders/string2.h"
60 #include "gromacs/legacyheaders/vec.h"
62 #include "gromacs/fft/fft.h"
63 #include "gromacs/utility/exceptions.h"
64 #include "gromacs/utility/gmxassert.h"
65 #include "gromacs/utility/programinfo.h"
67 #include "buildinfo.h"
69 static gmx_bool be_cool(void)
71 /* Yes, it is bad to check the environment variable every call,
72 * but we dont call this routine often, and it avoids using
73 * a mutex for locking the variable...
75 #ifdef GMX_COOL_QUOTES
76 return (getenv("GMX_NO_QUOTES") == NULL);
83 static void pukeit(const char *db, const char *defstring, char *retstring,
84 int retsize, int *cqnum)
91 if (be_cool() && ((fp = low_libopen(db, FALSE)) != NULL))
93 nhlp = fget_lines(fp, &help);
94 /* for libraries we can use the low-level close routines */
97 *cqnum = static_cast<int>(nhlp*rando(&seed));
98 if (strlen(help[*cqnum]) >= STRLEN)
100 help[*cqnum][STRLEN-1] = '\0';
102 strncpy(retstring, help[*cqnum], retsize);
103 for (i = 0; (i < nhlp); i++)
112 strncpy(retstring, defstring, retsize);
116 void bromacs(char *retstring, int retsize)
120 pukeit("bromacs.dat",
121 "Groningen Machine for Chemical Simulation",
122 retstring, retsize, &dum);
125 void cool_quote(char *retstring, int retsize, int *cqnum)
140 /* protect audience from explicit lyrics */
141 snew(tmpstr, retsize+1);
142 pukeit("gurgle.dat", "Thanx for Using GROMACS - Have a Nice Day",
143 tmpstr, retsize-2, p);
145 if ((ptr = strchr(tmpstr, '_')) != NULL)
149 sprintf(retstring, "\"%s\" %s", tmpstr, ptr);
153 strcpy(retstring, tmpstr);
158 static void printCopyright(FILE *fp)
160 static const char * const Contributors[] = {
163 "Herman J.C. Berendsen",
170 "Christoph Junghans",
186 "Christian Wennberg",
189 static const char * const CopyrightText[] = {
190 "Copyright (c) 1991-2000, University of Groningen, The Netherlands.",
191 "Copyright (c) 2001-2014, The GROMACS development team at",
192 "Uppsala University, Stockholm University and",
193 "the Royal Institute of Technology, Sweden.",
194 "check out http://www.gromacs.org for more information."
196 static const char * const LicenseText[] = {
197 "GROMACS is free software; you can redistribute it and/or modify it",
198 "under the terms of the GNU Lesser General Public License",
199 "as published by the Free Software Foundation; either version 2.1",
200 "of the License, or (at your option) any later version."
203 #define NCONTRIBUTORS (int)asize(Contributors)
204 #define NCR (int)asize(CopyrightText)
206 // FAH has an exception permission from LGPL to allow digital signatures in Gromacs.
210 #define NLICENSE (int)asize(LicenseText)
213 fprintf(fp, "GROMACS is written by:\n");
214 for (int i = 0; i < NCONTRIBUTORS; )
216 for (int j = 0; j < 4 && i < NCONTRIBUTORS; ++j, ++i)
218 fprintf(fp, "%-18s ", Contributors[i]);
222 fprintf(fp, "and the project leaders:\n");
223 fprintf(fp, "Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel\n");
225 for (int i = 0; i < NCR; ++i)
227 fprintf(fp, "%s\n", CopyrightText[i]);
230 for (int i = 0; i < NLICENSE; ++i)
232 fprintf(fp, "%s\n", LicenseText[i]);
237 void gmx_thanx(FILE *fp)
242 /* protect the audience from suggestive discussions */
243 cool_quote(cq, 1023, &cqnum);
247 fprintf(fp, "\ngcq#%d: %s\n\n", cqnum, cq);
251 fprintf(fp, "\n%s\n\n", cq);
264 void please_cite(FILE *fp, const char *key)
266 static const t_citerec citedb[] = {
268 "M. P. Allen and D. J. Tildesley",
269 "Computer simulation of liquids",
270 "Oxford Science Publications",
273 "H. J. C. Berendsen, D. van der Spoel and R. van Drunen",
274 "GROMACS: A message-passing parallel molecular dynamics implementation",
278 "H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak",
279 "Molecular dynamics with coupling to an external bath",
281 81, 1984, "3684-3690" },
283 "J. P. Ryckaert and G. Ciccotti and H. J. C. Berendsen",
284 "Numerical Integration of the Cartesian Equations of Motion of a System with Constraints; Molecular Dynamics of n-Alkanes",
286 23, 1977, "327-341" },
288 "S. Miyamoto and P. A. Kollman",
289 "SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models",
291 13, 1992, "952-962" },
293 "D. T. Cromer & J. B. Mann",
294 "X-ray scattering factors computed from numerical Hartree-Fock wave functions",
298 "E. Barth and K. Kuczera and B. Leimkuhler and R. D. Skeel",
299 "Algorithms for Constrained Molecular Dynamics",
301 16, 1995, "1192-1209" },
303 "U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen ",
304 "A smooth particle mesh Ewald method",
306 103, 1995, "8577-8592" },
308 "A. E. Torda and R. M. Scheek and W. F. van Gunsteren",
309 "Time-dependent distance restraints in molecular dynamics simulations",
311 157, 1989, "289-294" },
313 "I. G. Tironi and R. Sperb and P. E. Smith and W. F. van Gunsteren",
314 "Generalized reaction field method for molecular dynamics simulations",
316 102, 1995, "5451-5459" },
318 "B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije",
319 "LINCS: A Linear Constraint Solver for molecular simulations",
321 18, 1997, "1463-1472" },
324 "P-LINCS: A Parallel Linear Constraint Solver for molecular simulation",
325 "J. Chem. Theory Comput.",
326 4, 2008, "116-122" },
328 "B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl",
329 "GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation",
330 "J. Chem. Theory Comput.",
331 4, 2008, "435-447" },
333 "J. S. Hub, B. L. de Groot and D. van der Spoel",
334 "g_wham - A free weighted histogram analysis implementation including robust error and autocorrelation estimates",
335 "J. Chem. Theory Comput.",
336 6, 2010, "3713-3720"},
338 "Y. In-Chul and M. L. Berkowitz",
339 "Ewald summation for systems with slab geometry",
341 111, 1999, "3155-3162" },
343 "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",
344 "Prediction of Protein Conformational Freedom From Distance Constrains",
346 29, 1997, "240-251" },
348 "D. van der Spoel and P. J. van Maaren and H. J. C. Berendsen",
349 "A systematic study of water models for molecular simulation. Derivation of models optimized for use with a reaction-field.",
351 108, 1998, "10220-10230" },
353 "D. S. Wishart and A. M. Nip",
354 "Protein Chemical Shift Analysis: A Practical Guide",
355 "Biochem. Cell Biol.",
356 76, 1998, "153-163" },
358 "V. N. Maiorov and G. M. Crippen",
359 "Size-Independent Comparison of Protein Three-Dimensional Structures",
360 "PROTEINS: Struct. Funct. Gen.",
361 22, 1995, "273-283" },
363 "K. A. Feenstra and B. Hess and H. J. C. Berendsen",
364 "Improving Efficiency of Large Time-scale Molecular Dynamics Simulations of Hydrogen-rich Systems",
366 20, 1999, "786-798" },
368 "Tuanan C. Lourenco and Mariny F. C. Coelho and Teodorico C. Ramalho and David van der Spoel and Luciano T. Costa",
369 "Insights on the Solubility of CO2 in 1-Ethyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide from the Microscopic Point of View",
370 "Environ. Sci. Technol.",
371 47, 2013, "7421-7429" },
373 "N. Timneanu and C. Caleman and J. Hajdu and D. van der Spoel",
374 "Auger Electron Cascades in Water and Ice",
376 299, 2004, "277-283" },
378 "T. A. Pascal and S. T. Lin and W. A. Goddard III",
379 "Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics",
380 "Phys. Chem. Chem. Phys.",
381 13, 2011, "169-181" },
383 "C. Caleman and P. J. van Maaren and M. Hong and J. S. Hub and L. T. da Costa and D. van der Spoel",
384 "Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant",
385 "J. Chem. Theo. Comp.",
388 "E. Lindahl and B. Hess and D. van der Spoel",
389 "GROMACS 3.0: A package for molecular simulation and trajectory analysis",
391 7, 2001, "306-317" },
393 "J. Wang and W. Wang and S. Huo and M. Lee and P. A. Kollman",
394 "Solvation model based on weighted solvent accessible surface area",
396 105, 2001, "5055-5067" },
398 "D. Eisenberg and A. D. McLachlan",
399 "Solvation energy in protein folding and binding",
401 319, 1986, "199-203" },
404 "van der Waals Volumes and Radii",
406 68, 1964, "441-451" },
408 "Frank Eisenhaber and Philip Lijnzaad and Patrick Argos and Chris Sander and Michael Scharf",
409 "The Double Cube Lattice Method: Efficient Approaches to Numerical Integration of Surface Area and Volume and to Dot Surface Contouring of Molecular Assemblies",
411 16, 1995, "273-284" },
413 "B. Hess, H. Saint-Martin and H.J.C. Berendsen",
414 "Flexible constraints: an adiabatic treatment of quantum degrees of freedom, with application to the flexible and polarizable MCDHO model for water",
416 116, 2002, "9602-9610" },
418 "Csaba Hetenyi and David van der Spoel",
419 "Efficient docking of peptides to proteins without prior knowledge of the binding site.",
421 11, 2002, "1729-1737" },
423 "B. Hess and R.M. Scheek",
424 "Orientation restraints in molecular dynamics simulations using time and ensemble averaging",
426 164, 2003, "19-27" },
428 "A. K. Rappe and W. A. Goddard III",
429 "Charge Equillibration for Molecular Dynamics Simulations",
431 95, 1991, "3358-3363" },
433 "Y. Mu, P. H. Nguyen and G. Stock",
434 "Energy landscape of a small peptide revelaed by dihedral angle principal component analysis",
435 "Prot. Struct. Funct. Bioinf.",
438 "T. Okabe and M. Kawata and Y. Okamoto and M. Mikami",
439 "Replica-exchange {M}onte {C}arlo method for the isobaric-isothermal ensemble",
441 335, 2001, "435-439" },
443 "K. Hukushima and K. Nemoto",
444 "Exchange Monte Carlo Method and Application to Spin Glass Simulations",
445 "J. Phys. Soc. Jpn.",
446 65, 1996, "1604-1608" },
449 "Dipolar Relaxation and Nuclear Overhauser effects in nonrigid molecules: The effect of fluctuating internuclear distances",
451 72, 1980, "6035-6043" },
453 "P. Bultinck and W. Langenaeker and P. Lahorte and F. De Proft and P. Geerlings and M. Waroquier and J. P. Tollenaere",
454 "The electronegativity equalization method I: Parametrization and validation for atomic charge calculations",
456 106, 2002, "7887-7894" },
458 "Q. Y. Yang and K. A. Sharp",
459 "Atomic charge parameters for the finite difference Poisson-Boltzmann method using electronegativity neutralization",
460 "J. Chem. Theory Comput.",
461 2, 2006, "1152-1167" },
463 "D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen",
464 "GROMACS: Fast, Flexible and Free",
466 26, 2005, "1701-1719" },
468 "D. van der Spoel, P. J. van Maaren, P. Larsson and N. Timneanu",
469 "Thermodynamics of hydrogen bonding in hydrophilic and hydrophobic media",
471 110, 2006, "4393-4398" },
473 "D. van der Spoel and M. M. Seibert",
474 "Protein folding kinetics and thermodynamics from atomistic simulations",
475 "Phys. Rev. Letters",
476 96, 2006, "238102" },
479 "Transverse-current autocorrelation-function calculations of the shear viscosity for molecular liquids",
481 49, 1994, "359-366" },
483 "G. Bussi, D. Donadio and M. Parrinello",
484 "Canonical sampling through velocity rescaling",
486 126, 2007, "014101" },
488 "J. S. Hub and B. L. de Groot",
489 "Does CO2 permeate through Aquaporin-1?",
491 91, 2006, "842-848" },
493 "J. S. Hub and B. L. de Groot",
494 "Mechanism of selectivity in aquaporins and aquaglyceroporins",
496 105, 2008, "1198-1203" },
498 "M. S. Friedrichs, P. Eastman, V. Vaidyanathan, M. Houston, S. LeGrand, A. L. Beberg, D. L. Ensign, C. M. Bruns, and V. S. Pande",
499 "Accelerating Molecular Dynamic Simulation on Graphics Processing Units",
501 30, 2009, "864-872" },
503 "O. Engin, A. Villa, M. Sayar and B. Hess",
504 "Driving Forces for Adsorption of Amphiphilic Peptides to Air-Water Interface",
506 114, 2010, "11093" },
508 "S. Fritsch, C. Junghans and K. Kremer",
509 "Adaptive molecular simulation study on structure formation of toluene around C60 using Gromacs",
510 "J. Chem. Theo. Comp.",
513 "C. Junghans and S. Poblete",
514 "A reference implementation of the adaptive resolution scheme in ESPResSo",
518 "H. Wang, F. Dommert, C.Holm",
519 "Optimizing working parameters of the smooth particle mesh Ewald algorithm in terms of accuracy and efficiency",
521 133, 2010, "034117" },
523 "Y. Sugita, Y. Okamoto",
524 "Replica-exchange molecular dynamics method for protein folding",
526 314, 1999, "141-151" },
528 "C. Kutzner and J. Czub and H. Grubmuller",
529 "Keep it Flexible: Driving Macromolecular Rotary Motions in Atomistic Simulations with GROMACS",
530 "J. Chem. Theory Comput.",
531 7, 2011, "1381-1393" },
533 "M. Hoefling, N. Lima, D. Haenni, C.A.M. Seidel, B. Schuler, H. Grubmuller",
534 "Structural Heterogeneity and Quantitative FRET Efficiency Distributions of Polyprolines through a Hybrid Atomistic Simulation and Monte Carlo Approach",
538 "R. W. Hockney and J. W. Eastwood",
539 "Computer simulation using particles",
543 "V. Ballenegger, J.J. Cerda, and C. Holm",
544 "How to Convert SPME to P3M: Influence Functions and Error Estimates",
545 "J. Chem. Theory Comput.",
546 8, 2012, "936-947" },
548 "Garmay Yu, Shvetsov A, Karelov D, Lebedev D, Radulescu A, Petukhov M, Isaev-Ivanov V",
549 "Correlated motion of protein subdomains and large-scale conformational flexibility of RecA protein filament",
550 "Journal of Physics: Conference Series",
551 340, 2012, "012094" }
553 #define NSTR (int)asize(citedb)
558 #define LINE_WIDTH 79
565 for (index = 0; (index < NSTR) && (strcmp(citedb[index].key, key) != 0); index++)
570 fprintf(fp, "\n++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++\n");
573 /* Insert newlines */
574 author = wrap_lines(citedb[index].author, LINE_WIDTH, 0, FALSE);
575 title = wrap_lines(citedb[index].title, LINE_WIDTH, 0, FALSE);
576 fprintf(fp, "%s\n%s\n%s %d (%d) pp. %s\n",
577 author, title, citedb[index].journal,
578 citedb[index].volume, citedb[index].year,
579 citedb[index].pages);
585 fprintf(fp, "Entry %s not found in citation database\n", key);
587 fprintf(fp, "-------- -------- --- Thank You --- -------- --------\n\n");
591 #ifdef GMX_GIT_VERSION_INFO
592 /* Version information generated at compile time. */
593 #include "gromacs/utility/gitversion.h"
595 /* Fall back to statically defined version. */
596 static const char _gmx_ver_string[] = "VERSION " VERSION;
599 const char *GromacsVersion()
601 return _gmx_ver_string;
604 const char *ShortProgram(void)
608 // TODO: Use the display name once it doesn't break anything.
609 return gmx::ProgramInfo::getInstance().programName().c_str();
611 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
614 const char *Program(void)
618 return gmx::ProgramInfo::getInstance().fullBinaryPath().c_str();
620 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
624 extern void gmx_print_version_info_gpu(FILE *fp);
626 static void gmx_print_version_info(FILE *fp)
628 fprintf(fp, "Gromacs version: %s\n", _gmx_ver_string);
629 #ifdef GMX_GIT_VERSION_INFO
630 fprintf(fp, "GIT SHA1 hash: %s\n", _gmx_full_git_hash);
631 /* Only print out the branch information if present.
632 * The generating script checks whether the branch point actually
633 * coincides with the hash reported above, and produces an empty string
635 if (_gmx_central_base_hash[0] != 0)
637 fprintf(fp, "Branched from: %s\n", _gmx_central_base_hash);
642 fprintf(fp, "Precision: double\n");
644 fprintf(fp, "Precision: single\n");
646 fprintf(fp, "Memory model: %u bit\n", (unsigned)(8*sizeof(void *)));
648 #ifdef GMX_THREAD_MPI
649 fprintf(fp, "MPI library: thread_mpi\n");
650 #elif defined(GMX_MPI)
651 fprintf(fp, "MPI library: MPI\n");
653 fprintf(fp, "MPI library: none\n");
656 fprintf(fp, "OpenMP support: enabled\n");
658 fprintf(fp, "OpenMP support: disabled\n");
661 fprintf(fp, "GPU support: enabled\n");
663 fprintf(fp, "GPU support: disabled\n");
665 /* A preprocessor trick to avoid duplicating logic from vec.h */
666 #define gmx_stringify2(x) #x
667 #define gmx_stringify(x) gmx_stringify2(x)
668 fprintf(fp, "invsqrt routine: %s\n", gmx_stringify(gmx_invsqrt(x)));
669 fprintf(fp, "CPU acceleration: %s\n", GMX_CPU_ACCELERATION_STRING);
671 fprintf(fp, "FFT library: %s\n", gmx_fft_get_version_info());
673 fprintf(fp, "RDTSCP usage: enabled\n");
675 fprintf(fp, "RDTSCP usage: disabled\n");
678 fprintf(fp, "Built on: %s\n", BUILD_TIME);
679 fprintf(fp, "Built by: %s\n", BUILD_USER);
680 fprintf(fp, "Build OS/arch: %s\n", BUILD_HOST);
681 fprintf(fp, "Build CPU vendor: %s\n", BUILD_CPU_VENDOR);
682 fprintf(fp, "Build CPU brand: %s\n", BUILD_CPU_BRAND);
683 fprintf(fp, "Build CPU family: %d Model: %d Stepping: %d\n",
684 BUILD_CPU_FAMILY, BUILD_CPU_MODEL, BUILD_CPU_STEPPING);
685 /* TODO: The below strings can be quite long, so it would be nice to wrap
686 * them. Can wait for later, as the master branch has ready code to do all
688 fprintf(fp, "Build CPU features: %s\n", BUILD_CPU_FEATURES);
689 fprintf(fp, "C compiler: %s\n", BUILD_C_COMPILER);
690 fprintf(fp, "C compiler flags: %s\n", BUILD_CFLAGS);
691 fprintf(fp, "C++ compiler: %s\n", BUILD_CXX_COMPILER);
692 fprintf(fp, "C++ compiler flags: %s\n", BUILD_CXXFLAGS);
694 /* MKL might be used for LAPACK/BLAS even if FFTs use FFTW, so keep it separate */
695 fprintf(fp, "Linked with Intel MKL version %d.%d.%d.\n",
696 __INTEL_MKL__, __INTEL_MKL_MINOR__, __INTEL_MKL_UPDATE__);
699 gmx_print_version_info_gpu(fp);
706 BinaryInformationSettings::BinaryInformationSettings()
707 : bExtendedInfo_(false), bCopyright_(false),
708 bGeneratedByHeader_(false), prefix_(""), suffix_("")
712 void printBinaryInformation(FILE *fp, const ProgramInfo &programInfo)
714 printBinaryInformation(fp, programInfo, BinaryInformationSettings());
717 void printBinaryInformation(FILE *fp, const ProgramInfo &programInfo,
718 const BinaryInformationSettings &settings)
720 const char *prefix = settings.prefix_;
721 const char *suffix = settings.suffix_;
722 const char *precisionString = "";
724 precisionString = " (double precision)";
726 const std::string &name = programInfo.displayName();
727 if (settings.bGeneratedByHeader_)
729 fprintf(fp, "%sCreated by:%s\n", prefix, suffix);
731 if (settings.bCopyright_)
733 GMX_RELEASE_ASSERT(prefix[0] == '\0' && suffix[0] == '\0',
734 "Prefix/suffix not supported with copyright");
735 // This line is printed again after the copyright notice to make it
736 // appear together with all the other information, so that it is not
737 // necessary to read stuff above the copyright notice.
738 // The line above the copyright notice puts the copyright notice is
740 // TODO: It would be nice to know here whether we are really running a
741 // Gromacs binary or some other binary that is calling Gromacs; we
742 // could then print "%s is part of GROMACS" or some alternative text.
743 fprintf(fp, "%sGROMACS: %s, %s%s%s\n", prefix, name.c_str(),
744 GromacsVersion(), precisionString, suffix);
749 fprintf(fp, "%sGROMACS: %s, %s%s%s\n", prefix, name.c_str(),
750 GromacsVersion(), precisionString, suffix);
751 fprintf(fp, "%sExecutable: %s%s\n", prefix,
752 programInfo.fullBinaryPath().c_str(), suffix);
753 fprintf(fp, "%sCommand line:%s\n%s %s%s\n",
754 prefix, suffix, prefix, programInfo.commandLine().c_str(), suffix);
755 if (settings.bExtendedInfo_)
757 GMX_RELEASE_ASSERT(prefix[0] == '\0' && suffix[0] == '\0',
758 "Prefix/suffix not supported with extended info");
760 gmx_print_version_info(fp);