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.
51 #include "extrae_user_events.h"
54 #include <boost/version.hpp>
56 /* This file is completely threadsafe - keep it that way! */
58 #include "gromacs/legacyheaders/macros.h"
60 #include "gromacs/fft/fft.h"
61 #include "gromacs/fileio/strdb.h"
62 #include "gromacs/math/vec.h"
63 #include "gromacs/random/random.h"
64 #include "gromacs/utility/baseversion.h"
65 #include "gromacs/utility/cstringutil.h"
66 #include "gromacs/utility/exceptions.h"
67 #include "gromacs/utility/futil.h"
68 #include "gromacs/utility/gmxassert.h"
69 #include "gromacs/utility/programcontext.h"
70 #include "gromacs/utility/smalloc.h"
72 #include "buildinfo.h"
74 static gmx_bool
be_cool(void)
76 /* Yes, it is bad to check the environment variable every call,
77 * but we dont call this routine often, and it avoids using
78 * a mutex for locking the variable...
80 #ifdef GMX_COOL_QUOTES
81 return (getenv("GMX_NO_QUOTES") == NULL
);
88 static void pukeit(const char *db
, const char *defstring
, char *retstring
,
89 int retsize
, int *cqnum
)
96 if (be_cool() && ((fp
= low_libopen(db
, FALSE
)) != NULL
))
98 nhlp
= fget_lines(fp
, &help
);
99 /* for libraries we can use the low-level close routines */
101 rng
= gmx_rng_init(gmx_rng_make_seed());
102 *cqnum
= static_cast<int>(nhlp
*gmx_rng_uniform_real(rng
));
103 gmx_rng_destroy(rng
);
104 if (strlen(help
[*cqnum
]) >= STRLEN
)
106 help
[*cqnum
][STRLEN
-1] = '\0';
108 strncpy(retstring
, help
[*cqnum
], retsize
);
109 for (i
= 0; (i
< nhlp
); i
++)
118 strncpy(retstring
, defstring
, retsize
);
122 void bromacs(char *retstring
, int retsize
)
126 pukeit("bromacs.dat",
127 "Groningen Machine for Chemical Simulation",
128 retstring
, retsize
, &dum
);
131 void cool_quote(char *retstring
, int retsize
, int *cqnum
)
146 /* protect audience from explicit lyrics */
147 snew(tmpstr
, retsize
+1);
148 pukeit("gurgle.dat", "Thanx for Using GROMACS - Have a Nice Day",
149 tmpstr
, retsize
-2, p
);
151 if ((ptr
= strchr(tmpstr
, '_')) != NULL
)
155 sprintf(retstring
, "\"%s\" %s", tmpstr
, ptr
);
159 strcpy(retstring
, tmpstr
);
164 static void printCopyright(FILE *fp
)
166 static const char * const Contributors
[] = {
169 "Herman J.C. Berendsen",
176 "Christoph Junghans",
192 "Christian Wennberg",
195 static const char * const CopyrightText
[] = {
196 "Copyright (c) 1991-2000, University of Groningen, The Netherlands.",
197 "Copyright (c) 2001-2014, The GROMACS development team at",
198 "Uppsala University, Stockholm University and",
199 "the Royal Institute of Technology, Sweden.",
200 "check out http://www.gromacs.org for more information."
202 static const char * const LicenseText
[] = {
203 "GROMACS is free software; you can redistribute it and/or modify it",
204 "under the terms of the GNU Lesser General Public License",
205 "as published by the Free Software Foundation; either version 2.1",
206 "of the License, or (at your option) any later version."
209 #define NCONTRIBUTORS (int)asize(Contributors)
210 #define NCR (int)asize(CopyrightText)
212 // FAH has an exception permission from LGPL to allow digital signatures in Gromacs.
216 #define NLICENSE (int)asize(LicenseText)
219 fprintf(fp
, "GROMACS is written by:\n");
220 for (int i
= 0; i
< NCONTRIBUTORS
; )
222 for (int j
= 0; j
< 4 && i
< NCONTRIBUTORS
; ++j
, ++i
)
224 fprintf(fp
, "%-18s ", Contributors
[i
]);
228 fprintf(fp
, "and the project leaders:\n");
229 fprintf(fp
, "Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel\n");
231 for (int i
= 0; i
< NCR
; ++i
)
233 fprintf(fp
, "%s\n", CopyrightText
[i
]);
236 for (int i
= 0; i
< NLICENSE
; ++i
)
238 fprintf(fp
, "%s\n", LicenseText
[i
]);
243 void gmx_thanx(FILE *fp
)
248 /* protect the audience from suggestive discussions */
249 cool_quote(cq
, 1023, &cqnum
);
253 fprintf(fp
, "\ngcq#%d: %s\n\n", cqnum
, cq
);
257 fprintf(fp
, "\n%s\n\n", cq
);
270 void please_cite(FILE *fp
, const char *key
)
272 static const t_citerec citedb
[] = {
274 "M. P. Allen and D. J. Tildesley",
275 "Computer simulation of liquids",
276 "Oxford Science Publications",
279 "H. J. C. Berendsen, D. van der Spoel and R. van Drunen",
280 "GROMACS: A message-passing parallel molecular dynamics implementation",
284 "H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak",
285 "Molecular dynamics with coupling to an external bath",
287 81, 1984, "3684-3690" },
289 "J. P. Ryckaert and G. Ciccotti and H. J. C. Berendsen",
290 "Numerical Integration of the Cartesian Equations of Motion of a System with Constraints; Molecular Dynamics of n-Alkanes",
292 23, 1977, "327-341" },
294 "S. Miyamoto and P. A. Kollman",
295 "SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models",
297 13, 1992, "952-962" },
299 "D. T. Cromer & J. B. Mann",
300 "X-ray scattering factors computed from numerical Hartree-Fock wave functions",
304 "E. Barth and K. Kuczera and B. Leimkuhler and R. D. Skeel",
305 "Algorithms for Constrained Molecular Dynamics",
307 16, 1995, "1192-1209" },
309 "U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen ",
310 "A smooth particle mesh Ewald method",
312 103, 1995, "8577-8592" },
314 "A. E. Torda and R. M. Scheek and W. F. van Gunsteren",
315 "Time-dependent distance restraints in molecular dynamics simulations",
317 157, 1989, "289-294" },
319 "I. G. Tironi and R. Sperb and P. E. Smith and W. F. van Gunsteren",
320 "Generalized reaction field method for molecular dynamics simulations",
322 102, 1995, "5451-5459" },
324 "B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije",
325 "LINCS: A Linear Constraint Solver for molecular simulations",
327 18, 1997, "1463-1472" },
330 "P-LINCS: A Parallel Linear Constraint Solver for molecular simulation",
331 "J. Chem. Theory Comput.",
332 4, 2008, "116-122" },
334 "B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl",
335 "GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation",
336 "J. Chem. Theory Comput.",
337 4, 2008, "435-447" },
339 "J. S. Hub, B. L. de Groot and D. van der Spoel",
340 "g_wham - A free weighted histogram analysis implementation including robust error and autocorrelation estimates",
341 "J. Chem. Theory Comput.",
342 6, 2010, "3713-3720"},
344 "Y. In-Chul and M. L. Berkowitz",
345 "Ewald summation for systems with slab geometry",
347 111, 1999, "3155-3162" },
349 "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",
350 "Prediction of Protein Conformational Freedom From Distance Constrains",
352 29, 1997, "240-251" },
354 "D. van der Spoel and P. J. van Maaren and H. J. C. Berendsen",
355 "A systematic study of water models for molecular simulation. Derivation of models optimized for use with a reaction-field.",
357 108, 1998, "10220-10230" },
359 "D. S. Wishart and A. M. Nip",
360 "Protein Chemical Shift Analysis: A Practical Guide",
361 "Biochem. Cell Biol.",
362 76, 1998, "153-163" },
364 "V. N. Maiorov and G. M. Crippen",
365 "Size-Independent Comparison of Protein Three-Dimensional Structures",
366 "PROTEINS: Struct. Funct. Gen.",
367 22, 1995, "273-283" },
369 "K. A. Feenstra and B. Hess and H. J. C. Berendsen",
370 "Improving Efficiency of Large Time-scale Molecular Dynamics Simulations of Hydrogen-rich Systems",
372 20, 1999, "786-798" },
374 "Tuanan C. Lourenco and Mariny F. C. Coelho and Teodorico C. Ramalho and David van der Spoel and Luciano T. Costa",
375 "Insights on the Solubility of CO2 in 1-Ethyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide from the Microscopic Point of View",
376 "Environ. Sci. Technol.",
377 47, 2013, "7421-7429" },
379 "N. Timneanu and C. Caleman and J. Hajdu and D. van der Spoel",
380 "Auger Electron Cascades in Water and Ice",
382 299, 2004, "277-283" },
384 "T. A. Pascal and S. T. Lin and W. A. Goddard III",
385 "Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics",
386 "Phys. Chem. Chem. Phys.",
387 13, 2011, "169-181" },
389 "C. Caleman and P. J. van Maaren and M. Hong and J. S. Hub and L. T. da Costa and D. van der Spoel",
390 "Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant",
391 "J. Chem. Theo. Comp.",
394 "E. Lindahl and B. Hess and D. van der Spoel",
395 "GROMACS 3.0: A package for molecular simulation and trajectory analysis",
397 7, 2001, "306-317" },
399 "J. Wang and W. Wang and S. Huo and M. Lee and P. A. Kollman",
400 "Solvation model based on weighted solvent accessible surface area",
402 105, 2001, "5055-5067" },
404 "D. Eisenberg and A. D. McLachlan",
405 "Solvation energy in protein folding and binding",
407 319, 1986, "199-203" },
410 "van der Waals Volumes and Radii",
412 68, 1964, "441-451" },
414 "Frank Eisenhaber and Philip Lijnzaad and Patrick Argos and Chris Sander and Michael Scharf",
415 "The Double Cube Lattice Method: Efficient Approaches to Numerical Integration of Surface Area and Volume and to Dot Surface Contouring of Molecular Assemblies",
417 16, 1995, "273-284" },
419 "B. Hess, H. Saint-Martin and H.J.C. Berendsen",
420 "Flexible constraints: an adiabatic treatment of quantum degrees of freedom, with application to the flexible and polarizable MCDHO model for water",
422 116, 2002, "9602-9610" },
424 "Csaba Hetenyi and David van der Spoel",
425 "Efficient docking of peptides to proteins without prior knowledge of the binding site.",
427 11, 2002, "1729-1737" },
429 "B. Hess and R.M. Scheek",
430 "Orientation restraints in molecular dynamics simulations using time and ensemble averaging",
432 164, 2003, "19-27" },
434 "A. K. Rappe and W. A. Goddard III",
435 "Charge Equillibration for Molecular Dynamics Simulations",
437 95, 1991, "3358-3363" },
439 "Y. Mu, P. H. Nguyen and G. Stock",
440 "Energy landscape of a small peptide revelaed by dihedral angle principal component analysis",
441 "Prot. Struct. Funct. Bioinf.",
444 "T. Okabe and M. Kawata and Y. Okamoto and M. Mikami",
445 "Replica-exchange {M}onte {C}arlo method for the isobaric-isothermal ensemble",
447 335, 2001, "435-439" },
449 "K. Hukushima and K. Nemoto",
450 "Exchange Monte Carlo Method and Application to Spin Glass Simulations",
451 "J. Phys. Soc. Jpn.",
452 65, 1996, "1604-1608" },
455 "Dipolar Relaxation and Nuclear Overhauser effects in nonrigid molecules: The effect of fluctuating internuclear distances",
457 72, 1980, "6035-6043" },
459 "P. Bultinck and W. Langenaeker and P. Lahorte and F. De Proft and P. Geerlings and M. Waroquier and J. P. Tollenaere",
460 "The electronegativity equalization method I: Parametrization and validation for atomic charge calculations",
462 106, 2002, "7887-7894" },
464 "Q. Y. Yang and K. A. Sharp",
465 "Atomic charge parameters for the finite difference Poisson-Boltzmann method using electronegativity neutralization",
466 "J. Chem. Theory Comput.",
467 2, 2006, "1152-1167" },
469 "D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen",
470 "GROMACS: Fast, Flexible and Free",
472 26, 2005, "1701-1719" },
474 "D. van der Spoel, P. J. van Maaren, P. Larsson and N. Timneanu",
475 "Thermodynamics of hydrogen bonding in hydrophilic and hydrophobic media",
477 110, 2006, "4393-4398" },
479 "D. van der Spoel and M. M. Seibert",
480 "Protein folding kinetics and thermodynamics from atomistic simulations",
481 "Phys. Rev. Letters",
482 96, 2006, "238102" },
485 "Transverse-current autocorrelation-function calculations of the shear viscosity for molecular liquids",
487 49, 1994, "359-366" },
489 "G. Bussi, D. Donadio and M. Parrinello",
490 "Canonical sampling through velocity rescaling",
492 126, 2007, "014101" },
494 "J. S. Hub and B. L. de Groot",
495 "Does CO2 permeate through Aquaporin-1?",
497 91, 2006, "842-848" },
499 "J. S. Hub and B. L. de Groot",
500 "Mechanism of selectivity in aquaporins and aquaglyceroporins",
502 105, 2008, "1198-1203" },
504 "M. S. Friedrichs, P. Eastman, V. Vaidyanathan, M. Houston, S. LeGrand, A. L. Beberg, D. L. Ensign, C. M. Bruns, and V. S. Pande",
505 "Accelerating Molecular Dynamic Simulation on Graphics Processing Units",
507 30, 2009, "864-872" },
509 "O. Engin, A. Villa, M. Sayar and B. Hess",
510 "Driving Forces for Adsorption of Amphiphilic Peptides to Air-Water Interface",
512 114, 2010, "11093" },
514 "S. Fritsch, C. Junghans and K. Kremer",
515 "Adaptive molecular simulation study on structure formation of toluene around C60 using Gromacs",
516 "J. Chem. Theo. Comp.",
519 "C. Junghans and S. Poblete",
520 "A reference implementation of the adaptive resolution scheme in ESPResSo",
524 "H. Wang, F. Dommert, C.Holm",
525 "Optimizing working parameters of the smooth particle mesh Ewald algorithm in terms of accuracy and efficiency",
527 133, 2010, "034117" },
529 "Y. Sugita, Y. Okamoto",
530 "Replica-exchange molecular dynamics method for protein folding",
532 314, 1999, "141-151" },
534 "C. Kutzner and J. Czub and H. Grubmuller",
535 "Keep it Flexible: Driving Macromolecular Rotary Motions in Atomistic Simulations with GROMACS",
536 "J. Chem. Theory Comput.",
537 7, 2011, "1381-1393" },
539 "M. Hoefling, N. Lima, D. Haenni, C.A.M. Seidel, B. Schuler, H. Grubmuller",
540 "Structural Heterogeneity and Quantitative FRET Efficiency Distributions of Polyprolines through a Hybrid Atomistic Simulation and Monte Carlo Approach",
544 "R. W. Hockney and J. W. Eastwood",
545 "Computer simulation using particles",
549 "V. Ballenegger, J.J. Cerda, and C. Holm",
550 "How to Convert SPME to P3M: Influence Functions and Error Estimates",
551 "J. Chem. Theory Comput.",
552 8, 2012, "936-947" },
554 "Garmay Yu, Shvetsov A, Karelov D, Lebedev D, Radulescu A, Petukhov M, Isaev-Ivanov V",
555 "Correlated motion of protein subdomains and large-scale conformational flexibility of RecA protein filament",
556 "Journal of Physics: Conference Series",
557 340, 2012, "012094" },
559 "C. Kutzner, H. Grubmuller, B. L. de Groot, and U. Zachariae",
560 "Computational Electrophysiology: The Molecular Dynamics of Ion Channel Permeation and Selectivity in Atomistic Detail",
562 101, 2011, "809-817"},
564 "M. Lundborg, R. Apostolov, D. Spangberg, A. Gardenas, D. van der Spoel and E. Lindahl",
565 "An efficient and extensible format, library, and API for binary trajectory data from molecular simulations",
567 35, 2014, "260-269"},
569 "N. Goga and A. J. Rzepiela and A. H. de Vries and S. J. Marrink and H. J. C. Berendsen",
570 "Efficient Algorithms for Langevin and DPD Dynamics",
571 "J. Chem. Theory Comput.",
572 8, 2012, "3637--3649"}
574 #define NSTR (int)asize(citedb)
579 #define LINE_WIDTH 79
586 for (index
= 0; (index
< NSTR
) && (strcmp(citedb
[index
].key
, key
) != 0); index
++)
591 fprintf(fp
, "\n++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++\n");
594 /* Insert newlines */
595 author
= wrap_lines(citedb
[index
].author
, LINE_WIDTH
, 0, FALSE
);
596 title
= wrap_lines(citedb
[index
].title
, LINE_WIDTH
, 0, FALSE
);
597 fprintf(fp
, "%s\n%s\n%s %d (%d) pp. %s\n",
598 author
, title
, citedb
[index
].journal
,
599 citedb
[index
].volume
, citedb
[index
].year
,
600 citedb
[index
].pages
);
606 fprintf(fp
, "Entry %s not found in citation database\n", key
);
608 fprintf(fp
, "-------- -------- --- Thank You --- -------- --------\n\n");
612 const char *GromacsVersion()
614 return gmx_version();
617 const char *ShortProgram(void)
621 // TODO: Use the display name once it doesn't break anything.
622 return gmx::getProgramContext().programName();
624 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
;
627 const char *Program(void)
631 return gmx::getProgramContext().fullBinaryPath();
633 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
;
637 extern void gmx_print_version_info_gpu(FILE *fp
);
639 static void gmx_print_version_info(FILE *fp
)
641 fprintf(fp
, "Gromacs version: %s\n", gmx_version());
642 const char *const git_hash
= gmx_version_git_full_hash();
643 if (git_hash
[0] != '\0')
645 fprintf(fp
, "GIT SHA1 hash: %s\n", git_hash
);
647 const char *const base_hash
= gmx_version_git_central_base_hash();
648 if (base_hash
[0] != '\0')
650 fprintf(fp
, "Branched from: %s\n", base_hash
);
654 fprintf(fp
, "Precision: double\n");
656 fprintf(fp
, "Precision: single\n");
658 fprintf(fp
, "Memory model: %u bit\n", (unsigned)(8*sizeof(void *)));
660 #ifdef GMX_THREAD_MPI
661 fprintf(fp
, "MPI library: thread_mpi\n");
662 #elif defined(GMX_MPI)
663 fprintf(fp
, "MPI library: MPI\n");
665 fprintf(fp
, "MPI library: none\n");
668 fprintf(fp
, "OpenMP support: enabled\n");
670 fprintf(fp
, "OpenMP support: disabled\n");
673 fprintf(fp
, "GPU support: enabled\n");
675 fprintf(fp
, "GPU support: disabled\n");
677 /* A preprocessor trick to avoid duplicating logic from vec.h */
678 #define gmx_stringify2(x) #x
679 #define gmx_stringify(x) gmx_stringify2(x)
680 fprintf(fp
, "invsqrt routine: %s\n", gmx_stringify(gmx_invsqrt(x
)));
682 fprintf(fp
, "SIMD instructions: %s\n", GMX_SIMD_STRING
);
684 fprintf(fp
, "SIMD instructions: %s\n", "Intel MIC");
687 fprintf(fp
, "FFT library: %s\n", gmx_fft_get_version_info());
689 fprintf(fp
, "RDTSCP usage: enabled\n");
691 fprintf(fp
, "RDTSCP usage: disabled\n");
694 fprintf(fp
, "C++11 compilation: enabled\n");
696 fprintf(fp
, "C++11 compilation: disabled\n");
699 fprintf(fp
, "TNG support: enabled\n");
701 fprintf(fp
, "TNG support: disabled\n");
704 unsigned major
, minor
, revision
;
705 Extrae_get_version(&major
, &minor
, &revision
);
706 fprintf(fp
, "Tracing support: enabled. Using Extrae-%d.%d.%d\n", major
, minor
, revision
);
708 fprintf(fp
, "Tracing support: disabled\n");
712 fprintf(fp
, "Built on: %s\n", BUILD_TIME
);
713 fprintf(fp
, "Built by: %s\n", BUILD_USER
);
714 fprintf(fp
, "Build OS/arch: %s\n", BUILD_HOST
);
715 fprintf(fp
, "Build CPU vendor: %s\n", BUILD_CPU_VENDOR
);
716 fprintf(fp
, "Build CPU brand: %s\n", BUILD_CPU_BRAND
);
717 fprintf(fp
, "Build CPU family: %d Model: %d Stepping: %d\n",
718 BUILD_CPU_FAMILY
, BUILD_CPU_MODEL
, BUILD_CPU_STEPPING
);
719 /* TODO: The below strings can be quite long, so it would be nice to wrap
720 * them. Can wait for later, as the master branch has ready code to do all
722 fprintf(fp
, "Build CPU features: %s\n", BUILD_CPU_FEATURES
);
723 fprintf(fp
, "C compiler: %s\n", BUILD_C_COMPILER
);
724 fprintf(fp
, "C compiler flags: %s\n", BUILD_CFLAGS
);
725 fprintf(fp
, "C++ compiler: %s\n", BUILD_CXX_COMPILER
);
726 fprintf(fp
, "C++ compiler flags: %s\n", BUILD_CXXFLAGS
);
728 /* MKL might be used for LAPACK/BLAS even if FFTs use FFTW, so keep it separate */
729 fprintf(fp
, "Linked with Intel MKL version %d.%d.%d.\n",
730 __INTEL_MKL__
, __INTEL_MKL_MINOR__
, __INTEL_MKL_UPDATE__
);
732 #ifdef GMX_EXTERNAL_BOOST
733 const bool bExternalBoost
= true;
735 const bool bExternalBoost
= false;
737 fprintf(fp
, "Boost version: %d.%d.%d%s\n", BOOST_VERSION
/ 100000,
738 BOOST_VERSION
/ 100 % 1000, BOOST_VERSION
% 100,
739 bExternalBoost
? " (external)" : " (internal)");
741 gmx_print_version_info_gpu(fp
);
746 void gmx_is_double_precision()
748 /* allow precision detection */
751 void gmx_is_single_precision()
753 /* allow precision detection */
760 BinaryInformationSettings::BinaryInformationSettings()
761 : bExtendedInfo_(false), bCopyright_(false),
762 bGeneratedByHeader_(false), prefix_(""), suffix_("")
766 void printBinaryInformation(FILE *fp
,
767 const ProgramContextInterface
&programContext
)
769 printBinaryInformation(fp
, programContext
, BinaryInformationSettings());
772 void printBinaryInformation(FILE *fp
,
773 const ProgramContextInterface
&programContext
,
774 const BinaryInformationSettings
&settings
)
776 const char *prefix
= settings
.prefix_
;
777 const char *suffix
= settings
.suffix_
;
778 const char *precisionString
= "";
780 precisionString
= " (double precision)";
782 const char *const name
= programContext
.displayName();
783 if (settings
.bGeneratedByHeader_
)
785 fprintf(fp
, "%sCreated by:%s\n", prefix
, suffix
);
787 if (settings
.bCopyright_
)
789 GMX_RELEASE_ASSERT(prefix
[0] == '\0' && suffix
[0] == '\0',
790 "Prefix/suffix not supported with copyright");
791 // This line is printed again after the copyright notice to make it
792 // appear together with all the other information, so that it is not
793 // necessary to read stuff above the copyright notice.
794 // The line above the copyright notice puts the copyright notice is
796 // TODO: It would be nice to know here whether we are really running a
797 // Gromacs binary or some other binary that is calling Gromacs; we
798 // could then print "%s is part of GROMACS" or some alternative text.
799 fprintf(fp
, "%sGROMACS: %s, %s%s%s\n", prefix
, name
,
800 gmx_version(), precisionString
, suffix
);
805 fprintf(fp
, "%sGROMACS: %s, %s%s%s\n", prefix
, name
,
806 gmx_version(), precisionString
, suffix
);
807 const char *const binaryPath
= programContext
.fullBinaryPath();
808 if (binaryPath
!= NULL
&& binaryPath
[0] != '\0')
810 fprintf(fp
, "%sExecutable: %s%s\n", prefix
, binaryPath
, suffix
);
812 const char *const libraryPath
= programContext
.defaultLibraryDataPath();
813 if (libraryPath
!= NULL
&& libraryPath
[0] != '\0')
815 fprintf(fp
, "%sLibrary dir: %s%s\n", prefix
, libraryPath
, suffix
);
817 const char *const commandLine
= programContext
.commandLine();
818 if (commandLine
!= NULL
&& commandLine
[0] != '\0')
820 fprintf(fp
, "%sCommand line:%s\n%s %s%s\n",
821 prefix
, suffix
, prefix
, commandLine
, suffix
);
823 if (settings
.bExtendedInfo_
)
825 GMX_RELEASE_ASSERT(prefix
[0] == '\0' && suffix
[0] == '\0',
826 "Prefix/suffix not supported with extended info");
828 gmx_print_version_info(fp
);