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, 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 CopyrightText[] = {
161 "GROMACS is written by:",
162 "Emile Apol, Rossen Apostolov, Herman J.C. Berendsen,",
163 "Aldert van Buuren, Pär Bjelkmar, Rudi van Drunen, Anton Feenstra,",
164 "Gerrit Groenhof, Christoph Junghans, Peter Kasson, Carsten Kutzner",
165 "Per Larsson, Magnus Lundborg, Pieter Meulenhoff, Teemu Murtola,",
166 "Szilard Pall, Sander Pronk, Roland Schulz,",
167 "Michael Shirts, Alfons Sijbers, Peter Tieleman,\n",
168 "Christian Wennberg, Mark Abraham\n",
169 "Berk Hess, David van der Spoel, and Erik Lindahl.\n",
170 "Copyright (c) 1991-2000, University of Groningen, The Netherlands.",
171 "Copyright (c) 2001-2013, The GROMACS development team at",
172 "Uppsala University & The Royal Institute of Technology, Sweden.",
173 "check out http://www.gromacs.org for more information."
176 static const char * const LicenseText[] = {
177 "GROMACS is free software; you can redistribute it and/or modify it",
178 "under the terms of the GNU Lesser General Public License",
179 "as published by the Free Software Foundation; either version 2.1",
180 "of the License, or (at your option) any later version."
183 #define NCR (int)asize(CopyrightText)
184 // FAH has an exception permission from LGPL to allow digital signatures in Gromacs.
188 #define NLICENSE (int)asize(LicenseText)
191 for (int i = 0; i < NCR; ++i)
193 fprintf(fp, "%s\n", CopyrightText[i]);
196 for (int i = 0; i < NLICENSE; ++i)
198 fprintf(fp, "%s\n", LicenseText[i]);
203 void gmx_thanx(FILE *fp)
208 /* protect the audience from suggestive discussions */
209 cool_quote(cq, 1023, &cqnum);
213 fprintf(fp, "\ngcq#%d: %s\n\n", cqnum, cq);
217 fprintf(fp, "\n%s\n\n", cq);
230 void please_cite(FILE *fp, const char *key)
232 static const t_citerec citedb[] = {
234 "M. P. Allen and D. J. Tildesley",
235 "Computer simulation of liquids",
236 "Oxford Science Publications",
239 "H. J. C. Berendsen, D. van der Spoel and R. van Drunen",
240 "GROMACS: A message-passing parallel molecular dynamics implementation",
244 "H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak",
245 "Molecular dynamics with coupling to an external bath",
247 81, 1984, "3684-3690" },
249 "J. P. Ryckaert and G. Ciccotti and H. J. C. Berendsen",
250 "Numerical Integration of the Cartesian Equations of Motion of a System with Constraints; Molecular Dynamics of n-Alkanes",
252 23, 1977, "327-341" },
254 "S. Miyamoto and P. A. Kollman",
255 "SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models",
257 13, 1992, "952-962" },
259 "D. T. Cromer & J. B. Mann",
260 "X-ray scattering factors computed from numerical Hartree-Fock wave functions",
264 "E. Barth and K. Kuczera and B. Leimkuhler and R. D. Skeel",
265 "Algorithms for Constrained Molecular Dynamics",
267 16, 1995, "1192-1209" },
269 "U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen ",
270 "A smooth particle mesh Ewald method",
272 103, 1995, "8577-8592" },
274 "A. E. Torda and R. M. Scheek and W. F. van Gunsteren",
275 "Time-dependent distance restraints in molecular dynamics simulations",
277 157, 1989, "289-294" },
279 "I. G. Tironi and R. Sperb and P. E. Smith and W. F. van Gunsteren",
280 "Generalized reaction field method for molecular dynamics simulations",
282 102, 1995, "5451-5459" },
284 "B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije",
285 "LINCS: A Linear Constraint Solver for molecular simulations",
287 18, 1997, "1463-1472" },
290 "P-LINCS: A Parallel Linear Constraint Solver for molecular simulation",
291 "J. Chem. Theory Comput.",
292 4, 2008, "116-122" },
294 "B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl",
295 "GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation",
296 "J. Chem. Theory Comput.",
297 4, 2008, "435-447" },
299 "J. S. Hub, B. L. de Groot and D. van der Spoel",
300 "g_wham - A free weighted histogram analysis implementation including robust error and autocorrelation estimates",
301 "J. Chem. Theory Comput.",
302 6, 2010, "3713-3720"},
304 "Y. In-Chul and M. L. Berkowitz",
305 "Ewald summation for systems with slab geometry",
307 111, 1999, "3155-3162" },
309 "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",
310 "Prediction of Protein Conformational Freedom From Distance Constrains",
312 29, 1997, "240-251" },
314 "D. van der Spoel and P. J. van Maaren and H. J. C. Berendsen",
315 "A systematic study of water models for molecular simulation. Derivation of models optimized for use with a reaction-field.",
317 108, 1998, "10220-10230" },
319 "D. S. Wishart and A. M. Nip",
320 "Protein Chemical Shift Analysis: A Practical Guide",
321 "Biochem. Cell Biol.",
322 76, 1998, "153-163" },
324 "V. N. Maiorov and G. M. Crippen",
325 "Size-Independent Comparison of Protein Three-Dimensional Structures",
326 "PROTEINS: Struct. Funct. Gen.",
327 22, 1995, "273-283" },
329 "K. A. Feenstra and B. Hess and H. J. C. Berendsen",
330 "Improving Efficiency of Large Time-scale Molecular Dynamics Simulations of Hydrogen-rich Systems",
332 20, 1999, "786-798" },
334 "Tuanan C. Lourenco and Mariny F. C. Coelho and Teodorico C. Ramalho and David van der Spoel and Luciano T. Costa",
335 "Insights on the Solubility of CO2 in 1-Ethyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide from the Microscopic Point of View",
336 "Environ. Sci. Technol.",
337 47, 2013, "7421-7429" },
339 "N. Timneanu and C. Caleman and J. Hajdu and D. van der Spoel",
340 "Auger Electron Cascades in Water and Ice",
342 299, 2004, "277-283" },
344 "T. A. Pascal and S. T. Lin and W. A. Goddard III",
345 "Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics",
346 "Phys. Chem. Chem. Phys.",
347 13, 2011, "169-181" },
349 "C. Caleman and P. J. van Maaren and M. Hong and J. S. Hub and L. T. da Costa and D. van der Spoel",
350 "Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant",
351 "J. Chem. Theo. Comp.",
354 "E. Lindahl and B. Hess and D. van der Spoel",
355 "GROMACS 3.0: A package for molecular simulation and trajectory analysis",
357 7, 2001, "306-317" },
359 "J. Wang and W. Wang and S. Huo and M. Lee and P. A. Kollman",
360 "Solvation model based on weighted solvent accessible surface area",
362 105, 2001, "5055-5067" },
364 "D. Eisenberg and A. D. McLachlan",
365 "Solvation energy in protein folding and binding",
367 319, 1986, "199-203" },
370 "van der Waals Volumes and Radii",
372 68, 1964, "441-451" },
374 "Frank Eisenhaber and Philip Lijnzaad and Patrick Argos and Chris Sander and Michael Scharf",
375 "The Double Cube Lattice Method: Efficient Approaches to Numerical Integration of Surface Area and Volume and to Dot Surface Contouring of Molecular Assemblies",
377 16, 1995, "273-284" },
379 "B. Hess, H. Saint-Martin and H.J.C. Berendsen",
380 "Flexible constraints: an adiabatic treatment of quantum degrees of freedom, with application to the flexible and polarizable MCDHO model for water",
382 116, 2002, "9602-9610" },
384 "Csaba Hetenyi and David van der Spoel",
385 "Efficient docking of peptides to proteins without prior knowledge of the binding site.",
387 11, 2002, "1729-1737" },
389 "B. Hess and R.M. Scheek",
390 "Orientation restraints in molecular dynamics simulations using time and ensemble averaging",
392 164, 2003, "19-27" },
394 "A. K. Rappe and W. A. Goddard III",
395 "Charge Equillibration for Molecular Dynamics Simulations",
397 95, 1991, "3358-3363" },
399 "Y. Mu, P. H. Nguyen and G. Stock",
400 "Energy landscape of a small peptide revelaed by dihedral angle principal component analysis",
401 "Prot. Struct. Funct. Bioinf.",
404 "T. Okabe and M. Kawata and Y. Okamoto and M. Mikami",
405 "Replica-exchange {M}onte {C}arlo method for the isobaric-isothermal ensemble",
407 335, 2001, "435-439" },
409 "K. Hukushima and K. Nemoto",
410 "Exchange Monte Carlo Method and Application to Spin Glass Simulations",
411 "J. Phys. Soc. Jpn.",
412 65, 1996, "1604-1608" },
415 "Dipolar Relaxation and Nuclear Overhauser effects in nonrigid molecules: The effect of fluctuating internuclear distances",
417 72, 1980, "6035-6043" },
419 "P. Bultinck and W. Langenaeker and P. Lahorte and F. De Proft and P. Geerlings and M. Waroquier and J. P. Tollenaere",
420 "The electronegativity equalization method I: Parametrization and validation for atomic charge calculations",
422 106, 2002, "7887-7894" },
424 "Q. Y. Yang and K. A. Sharp",
425 "Atomic charge parameters for the finite difference Poisson-Boltzmann method using electronegativity neutralization",
426 "J. Chem. Theory Comput.",
427 2, 2006, "1152-1167" },
429 "D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen",
430 "GROMACS: Fast, Flexible and Free",
432 26, 2005, "1701-1719" },
434 "D. van der Spoel, P. J. van Maaren, P. Larsson and N. Timneanu",
435 "Thermodynamics of hydrogen bonding in hydrophilic and hydrophobic media",
437 110, 2006, "4393-4398" },
439 "D. van der Spoel and M. M. Seibert",
440 "Protein folding kinetics and thermodynamics from atomistic simulations",
441 "Phys. Rev. Letters",
442 96, 2006, "238102" },
445 "Transverse-current autocorrelation-function calculations of the shear viscosity for molecular liquids",
447 49, 1994, "359-366" },
449 "G. Bussi, D. Donadio and M. Parrinello",
450 "Canonical sampling through velocity rescaling",
452 126, 2007, "014101" },
454 "J. S. Hub and B. L. de Groot",
455 "Does CO2 permeate through Aquaporin-1?",
457 91, 2006, "842-848" },
459 "J. S. Hub and B. L. de Groot",
460 "Mechanism of selectivity in aquaporins and aquaglyceroporins",
462 105, 2008, "1198-1203" },
464 "M. S. Friedrichs, P. Eastman, V. Vaidyanathan, M. Houston, S. LeGrand, A. L. Beberg, D. L. Ensign, C. M. Bruns, and V. S. Pande",
465 "Accelerating Molecular Dynamic Simulation on Graphics Processing Units",
467 30, 2009, "864-872" },
469 "O. Engin, A. Villa, M. Sayar and B. Hess",
470 "Driving Forces for Adsorption of Amphiphilic Peptides to Air-Water Interface",
472 114, 2010, "11093" },
474 "S. Fritsch, C. Junghans and K. Kremer",
475 "Adaptive molecular simulation study on structure formation of toluene around C60 using Gromacs",
476 "J. Chem. Theo. Comp.",
479 "C. Junghans and S. Poblete",
480 "A reference implementation of the adaptive resolution scheme in ESPResSo",
484 "H. Wang, F. Dommert, C.Holm",
485 "Optimizing working parameters of the smooth particle mesh Ewald algorithm in terms of accuracy and efficiency",
487 133, 2010, "034117" },
489 "Y. Sugita, Y. Okamoto",
490 "Replica-exchange molecular dynamics method for protein folding",
492 314, 1999, "141-151" },
494 "C. Kutzner and J. Czub and H. Grubmuller",
495 "Keep it Flexible: Driving Macromolecular Rotary Motions in Atomistic Simulations with GROMACS",
496 "J. Chem. Theory Comput.",
497 7, 2011, "1381-1393" },
499 "M. Hoefling, N. Lima, D. Haenni, C.A.M. Seidel, B. Schuler, H. Grubmuller",
500 "Structural Heterogeneity and Quantitative FRET Efficiency Distributions of Polyprolines through a Hybrid Atomistic Simulation and Monte Carlo Approach",
504 "R. W. Hockney and J. W. Eastwood",
505 "Computer simulation using particles",
509 "V. Ballenegger, J.J. Cerda, and C. Holm",
510 "How to Convert SPME to P3M: Influence Functions and Error Estimates",
511 "J. Chem. Theory Comput.",
512 8, 2012, "936-947" },
514 "Garmay Yu, Shvetsov A, Karelov D, Lebedev D, Radulescu A, Petukhov M, Isaev-Ivanov V",
515 "Correlated motion of protein subdomains and large-scale conformational flexibility of RecA protein filament",
516 "Journal of Physics: Conference Series",
517 340, 2012, "012094" }
519 #define NSTR (int)asize(citedb)
524 #define LINE_WIDTH 79
531 for (index = 0; (index < NSTR) && (strcmp(citedb[index].key, key) != 0); index++)
536 fprintf(fp, "\n++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++\n");
539 /* Insert newlines */
540 author = wrap_lines(citedb[index].author, LINE_WIDTH, 0, FALSE);
541 title = wrap_lines(citedb[index].title, LINE_WIDTH, 0, FALSE);
542 fprintf(fp, "%s\n%s\n%s %d (%d) pp. %s\n",
543 author, title, citedb[index].journal,
544 citedb[index].volume, citedb[index].year,
545 citedb[index].pages);
551 fprintf(fp, "Entry %s not found in citation database\n", key);
553 fprintf(fp, "-------- -------- --- Thank You --- -------- --------\n\n");
557 #ifdef GMX_GIT_VERSION_INFO
558 /* Version information generated at compile time. */
559 #include "gromacs/utility/gitversion.h"
561 /* Fall back to statically defined version. */
562 static const char _gmx_ver_string[] = "VERSION " VERSION;
565 const char *GromacsVersion()
567 return _gmx_ver_string;
570 const char *ShortProgram(void)
574 // TODO: Use the display name once it doesn't break anything.
575 return gmx::ProgramInfo::getInstance().programName().c_str();
577 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
580 const char *Program(void)
584 return gmx::ProgramInfo::getInstance().fullBinaryPath().c_str();
586 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
590 extern void gmx_print_version_info_gpu(FILE *fp);
592 static void gmx_print_version_info(FILE *fp)
594 fprintf(fp, "Gromacs version: %s\n", _gmx_ver_string);
595 #ifdef GMX_GIT_VERSION_INFO
596 fprintf(fp, "GIT SHA1 hash: %s\n", _gmx_full_git_hash);
597 /* Only print out the branch information if present.
598 * The generating script checks whether the branch point actually
599 * coincides with the hash reported above, and produces an empty string
601 if (_gmx_central_base_hash[0] != 0)
603 fprintf(fp, "Branched from: %s\n", _gmx_central_base_hash);
608 fprintf(fp, "Precision: double\n");
610 fprintf(fp, "Precision: single\n");
612 fprintf(fp, "Memory model: %u bit\n", (unsigned)(8*sizeof(void *)));
614 #ifdef GMX_THREAD_MPI
615 fprintf(fp, "MPI library: thread_mpi\n");
616 #elif defined(GMX_MPI)
617 fprintf(fp, "MPI library: MPI\n");
619 fprintf(fp, "MPI library: none\n");
622 fprintf(fp, "OpenMP support: enabled\n");
624 fprintf(fp, "OpenMP support: disabled\n");
627 fprintf(fp, "GPU support: enabled\n");
629 fprintf(fp, "GPU support: disabled\n");
631 /* A preprocessor trick to avoid duplicating logic from vec.h */
632 #define gmx_stringify2(x) #x
633 #define gmx_stringify(x) gmx_stringify2(x)
634 fprintf(fp, "invsqrt routine: %s\n", gmx_stringify(gmx_invsqrt(x)));
635 fprintf(fp, "CPU acceleration: %s\n", GMX_CPU_ACCELERATION_STRING);
637 fprintf(fp, "FFT library: %s\n", gmx_fft_get_version_info());
639 fprintf(fp, "RDTSCP usage: enabled\n");
641 fprintf(fp, "RDTSCP usage: disabled\n");
644 fprintf(fp, "Built on: %s\n", BUILD_TIME);
645 fprintf(fp, "Built by: %s\n", BUILD_USER);
646 fprintf(fp, "Build OS/arch: %s\n", BUILD_HOST);
647 fprintf(fp, "Build CPU vendor: %s\n", BUILD_CPU_VENDOR);
648 fprintf(fp, "Build CPU brand: %s\n", BUILD_CPU_BRAND);
649 fprintf(fp, "Build CPU family: %d Model: %d Stepping: %d\n",
650 BUILD_CPU_FAMILY, BUILD_CPU_MODEL, BUILD_CPU_STEPPING);
651 /* TODO: The below strings can be quite long, so it would be nice to wrap
652 * them. Can wait for later, as the master branch has ready code to do all
654 fprintf(fp, "Build CPU features: %s\n", BUILD_CPU_FEATURES);
655 fprintf(fp, "C compiler: %s\n", BUILD_C_COMPILER);
656 fprintf(fp, "C compiler flags: %s\n", BUILD_CFLAGS);
657 fprintf(fp, "C++ compiler: %s\n", BUILD_CXX_COMPILER);
658 fprintf(fp, "C++ compiler flags: %s\n", BUILD_CXXFLAGS);
660 /* MKL might be used for LAPACK/BLAS even if FFTs use FFTW, so keep it separate */
661 fprintf(fp, "Linked with Intel MKL version %d.%d.%d.\n",
662 __INTEL_MKL__, __INTEL_MKL_MINOR__, __INTEL_MKL_UPDATE__);
665 gmx_print_version_info_gpu(fp);
672 BinaryInformationSettings::BinaryInformationSettings()
673 : bExtendedInfo_(false), bCopyright_(false),
674 bGeneratedByHeader_(false), prefix_(""), suffix_("")
678 void printBinaryInformation(FILE *fp, const ProgramInfo &programInfo)
680 printBinaryInformation(fp, programInfo, BinaryInformationSettings());
683 void printBinaryInformation(FILE *fp, const ProgramInfo &programInfo,
684 const BinaryInformationSettings &settings)
686 const char *prefix = settings.prefix_;
687 const char *suffix = settings.suffix_;
688 const char *precisionString = "";
690 precisionString = " (double precision)";
692 const std::string &name = programInfo.displayName();
693 if (settings.bGeneratedByHeader_)
695 fprintf(fp, "%sCreated by:%s\n", prefix, suffix);
697 if (settings.bCopyright_)
699 GMX_RELEASE_ASSERT(prefix[0] == '\0' && suffix[0] == '\0',
700 "Prefix/suffix not supported with copyright");
701 // This line is printed again after the copyright notice to make it
702 // appear together with all the other information, so that it is not
703 // necessary to read stuff above the copyright notice.
704 // The line above the copyright notice puts the copyright notice is
706 // TODO: It would be nice to know here whether we are really running a
707 // Gromacs binary or some other binary that is calling Gromacs; we
708 // could then print "%s is part of GROMACS" or some alternative text.
709 fprintf(fp, "%sGROMACS: %s, %s%s%s\n", prefix, name.c_str(),
710 GromacsVersion(), precisionString, suffix);
715 fprintf(fp, "%sGROMACS: %s, %s%s%s\n", prefix, name.c_str(),
716 GromacsVersion(), precisionString, suffix);
717 fprintf(fp, "%sExecutable: %s%s\n", prefix,
718 programInfo.fullBinaryPath().c_str(), suffix);
719 fprintf(fp, "%sCommand line:%s\n%s %s%s\n",
720 prefix, suffix, prefix, programInfo.commandLine().c_str(), suffix);
721 if (settings.bExtendedInfo_)
723 GMX_RELEASE_ASSERT(prefix[0] == '\0' && suffix[0] == '\0',
724 "Prefix/suffix not supported with extended info");
726 gmx_print_version_info(fp);