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) 2013,2014,2015, 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.
39 #include "gromacs/legacyheaders/copyrite.h"
54 #include <extrae_user_events.h>
56 #include <boost/version.hpp>
58 /* This file is completely threadsafe - keep it that way! */
60 #include "buildinfo.h"
61 #include "gromacs/fft/fft.h"
62 #include "gromacs/fileio/strdb.h"
63 #include "gromacs/legacyheaders/macros.h"
64 #include "gromacs/math/vec.h"
65 #include "gromacs/random/random.h"
66 #include "gromacs/utility/baseversion.h"
67 #include "gromacs/utility/cstringutil.h"
68 #include "gromacs/utility/exceptions.h"
69 #include "gromacs/utility/futil.h"
70 #include "gromacs/utility/gmxassert.h"
71 #include "gromacs/utility/programcontext.h"
72 #include "gromacs/utility/smalloc.h"
73 #include "gromacs/utility/stringutil.h"
75 static gmx_bool be_cool(void)
77 /* Yes, it is bad to check the environment variable every call,
78 * but we dont call this routine often, and it avoids using
79 * a mutex for locking the variable...
81 #ifdef GMX_COOL_QUOTES
82 return (getenv("GMX_NO_QUOTES") == NULL);
89 static void pukeit(const char *db, const char *defstring, char *retstring,
90 int retsize, int *cqnum)
97 if (be_cool() && ((fp = low_libopen(db, FALSE)) != NULL))
99 nhlp = fget_lines(fp, &help);
100 /* for libraries we can use the low-level close routines */
102 rng = gmx_rng_init(gmx_rng_make_seed());
103 *cqnum = static_cast<int>(nhlp*gmx_rng_uniform_real(rng));
104 gmx_rng_destroy(rng);
105 if (strlen(help[*cqnum]) >= STRLEN)
107 help[*cqnum][STRLEN-1] = '\0';
109 strncpy(retstring, help[*cqnum], retsize);
110 for (i = 0; (i < nhlp); i++)
119 strncpy(retstring, defstring, retsize);
123 void bromacs(char *retstring, int retsize)
127 pukeit("bromacs.dat",
128 "Groningen Machine for Chemical Simulation",
129 retstring, retsize, &dum);
132 void cool_quote(char *retstring, int retsize, int *cqnum)
147 /* protect audience from explicit lyrics */
148 snew(tmpstr, retsize+1);
149 pukeit("gurgle.dat", "Thanx for Using GROMACS - Have a Nice Day",
150 tmpstr, retsize-2, p);
152 if ((ptr = strchr(tmpstr, '_')) != NULL)
156 sprintf(retstring, "\"%s\" %s", tmpstr, ptr);
160 strcpy(retstring, tmpstr);
165 static int centeringOffset(int width, int length)
167 return std::max(width - length, 0) / 2;
170 static void printCentered(FILE *fp, int width, const char *text)
172 const int offset = centeringOffset(width, std::strlen(text));
173 fprintf(fp, "%*s%s", offset, "", text);
176 static void printCopyright(FILE *fp)
178 static const char * const Contributors[] = {
181 "Herman J.C. Berendsen",
188 "Christoph Junghans",
204 "Christian Wennberg",
207 static const char * const CopyrightText[] = {
208 "Copyright (c) 1991-2000, University of Groningen, The Netherlands.",
209 "Copyright (c) 2001-2015, The GROMACS development team at",
210 "Uppsala University, Stockholm University and",
211 "the Royal Institute of Technology, Sweden.",
212 "check out http://www.gromacs.org for more information."
214 static const char * const LicenseText[] = {
215 "GROMACS is free software; you can redistribute it and/or modify it",
216 "under the terms of the GNU Lesser General Public License",
217 "as published by the Free Software Foundation; either version 2.1",
218 "of the License, or (at your option) any later version."
221 #define NCONTRIBUTORS (int)asize(Contributors)
222 #define NCR (int)asize(CopyrightText)
224 // FAH has an exception permission from LGPL to allow digital signatures in Gromacs.
228 #define NLICENSE (int)asize(LicenseText)
231 printCentered(fp, 78, "GROMACS is written by:");
233 for (int i = 0; i < NCONTRIBUTORS; )
235 for (int j = 0; j < 4 && i < NCONTRIBUTORS; ++j, ++i)
237 const int width = 18;
239 const int offset = centeringOffset(width, strlen(Contributors[i]));
240 GMX_RELEASE_ASSERT(strlen(Contributors[i]) + offset < asize(buf),
241 "Formatting buffer is not long enough");
242 std::fill(buf, buf+width, ' ');
243 std::strcpy(buf+offset, Contributors[i]);
244 fprintf(fp, " %-*s", width, buf);
248 printCentered(fp, 78, "and the project leaders:");
250 printCentered(fp, 78, "Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel");
252 for (int i = 0; i < NCR; ++i)
254 fprintf(fp, "%s\n", CopyrightText[i]);
257 for (int i = 0; i < NLICENSE; ++i)
259 fprintf(fp, "%s\n", LicenseText[i]);
264 void gmx_thanx(FILE *fp)
269 /* protect the audience from suggestive discussions */
270 cool_quote(cq, 1023, &cqnum);
274 fprintf(fp, "\ngcq#%d: %s\n\n", cqnum, cq);
278 fprintf(fp, "\n%s\n\n", cq);
291 void please_cite(FILE *fp, const char *key)
293 static const t_citerec citedb[] = {
295 "M. P. Allen and D. J. Tildesley",
296 "Computer simulation of liquids",
297 "Oxford Science Publications",
300 "H. J. C. Berendsen, D. van der Spoel and R. van Drunen",
301 "GROMACS: A message-passing parallel molecular dynamics implementation",
305 "H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak",
306 "Molecular dynamics with coupling to an external bath",
308 81, 1984, "3684-3690" },
310 "J. P. Ryckaert and G. Ciccotti and H. J. C. Berendsen",
311 "Numerical Integration of the Cartesian Equations of Motion of a System with Constraints; Molecular Dynamics of n-Alkanes",
313 23, 1977, "327-341" },
315 "S. Miyamoto and P. A. Kollman",
316 "SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models",
318 13, 1992, "952-962" },
320 "D. T. Cromer & J. B. Mann",
321 "X-ray scattering factors computed from numerical Hartree-Fock wave functions",
325 "E. Barth and K. Kuczera and B. Leimkuhler and R. D. Skeel",
326 "Algorithms for Constrained Molecular Dynamics",
328 16, 1995, "1192-1209" },
330 "U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen ",
331 "A smooth particle mesh Ewald method",
333 103, 1995, "8577-8592" },
335 "A. E. Torda and R. M. Scheek and W. F. van Gunsteren",
336 "Time-dependent distance restraints in molecular dynamics simulations",
338 157, 1989, "289-294" },
340 "I. G. Tironi and R. Sperb and P. E. Smith and W. F. van Gunsteren",
341 "Generalized reaction field method for molecular dynamics simulations",
343 102, 1995, "5451-5459" },
345 "B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije",
346 "LINCS: A Linear Constraint Solver for molecular simulations",
348 18, 1997, "1463-1472" },
351 "P-LINCS: A Parallel Linear Constraint Solver for molecular simulation",
352 "J. Chem. Theory Comput.",
353 4, 2008, "116-122" },
355 "B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl",
356 "GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation",
357 "J. Chem. Theory Comput.",
358 4, 2008, "435-447" },
360 "J. S. Hub, B. L. de Groot and D. van der Spoel",
361 "g_wham - A free weighted histogram analysis implementation including robust error and autocorrelation estimates",
362 "J. Chem. Theory Comput.",
363 6, 2010, "3713-3720"},
365 "Y. In-Chul and M. L. Berkowitz",
366 "Ewald summation for systems with slab geometry",
368 111, 1999, "3155-3162" },
370 "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",
371 "Prediction of Protein Conformational Freedom From Distance Constrains",
373 29, 1997, "240-251" },
375 "D. van der Spoel and P. J. van Maaren and H. J. C. Berendsen",
376 "A systematic study of water models for molecular simulation. Derivation of models optimized for use with a reaction-field.",
378 108, 1998, "10220-10230" },
380 "D. S. Wishart and A. M. Nip",
381 "Protein Chemical Shift Analysis: A Practical Guide",
382 "Biochem. Cell Biol.",
383 76, 1998, "153-163" },
385 "V. N. Maiorov and G. M. Crippen",
386 "Size-Independent Comparison of Protein Three-Dimensional Structures",
387 "PROTEINS: Struct. Funct. Gen.",
388 22, 1995, "273-283" },
390 "K. A. Feenstra and B. Hess and H. J. C. Berendsen",
391 "Improving Efficiency of Large Time-scale Molecular Dynamics Simulations of Hydrogen-rich Systems",
393 20, 1999, "786-798" },
395 "Tuanan C. Lourenco and Mariny F. C. Coelho and Teodorico C. Ramalho and David van der Spoel and Luciano T. Costa",
396 "Insights on the Solubility of CO2 in 1-Ethyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide from the Microscopic Point of View",
397 "Environ. Sci. Technol.",
398 47, 2013, "7421-7429" },
400 "N. Timneanu and C. Caleman and J. Hajdu and D. van der Spoel",
401 "Auger Electron Cascades in Water and Ice",
403 299, 2004, "277-283" },
405 "T. A. Pascal and S. T. Lin and W. A. Goddard III",
406 "Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics",
407 "Phys. Chem. Chem. Phys.",
408 13, 2011, "169-181" },
410 "C. Caleman and D. van der Spoel",
411 "Picosecond Melting of Ice by an Infrared Laser Pulse: A Simulation Study",
412 "Angew. Chem. Int. Ed",
413 47, 2008, "1417-1420" },
415 "C. Caleman and P. J. van Maaren and M. Hong and J. S. Hub and L. T. da Costa and D. van der Spoel",
416 "Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant",
417 "J. Chem. Theo. Comp.",
420 "E. Lindahl and B. Hess and D. van der Spoel",
421 "GROMACS 3.0: A package for molecular simulation and trajectory analysis",
423 7, 2001, "306-317" },
425 "J. Wang and W. Wang and S. Huo and M. Lee and P. A. Kollman",
426 "Solvation model based on weighted solvent accessible surface area",
428 105, 2001, "5055-5067" },
430 "D. Eisenberg and A. D. McLachlan",
431 "Solvation energy in protein folding and binding",
433 319, 1986, "199-203" },
436 "van der Waals Volumes and Radii",
438 68, 1964, "441-451" },
440 "Frank Eisenhaber and Philip Lijnzaad and Patrick Argos and Chris Sander and Michael Scharf",
441 "The Double Cube Lattice Method: Efficient Approaches to Numerical Integration of Surface Area and Volume and to Dot Surface Contouring of Molecular Assemblies",
443 16, 1995, "273-284" },
445 "B. Hess, H. Saint-Martin and H.J.C. Berendsen",
446 "Flexible constraints: an adiabatic treatment of quantum degrees of freedom, with application to the flexible and polarizable MCDHO model for water",
448 116, 2002, "9602-9610" },
450 "Csaba Hetenyi and David van der Spoel",
451 "Efficient docking of peptides to proteins without prior knowledge of the binding site.",
453 11, 2002, "1729-1737" },
455 "B. Hess and R.M. Scheek",
456 "Orientation restraints in molecular dynamics simulations using time and ensemble averaging",
458 164, 2003, "19-27" },
460 "A. K. Rappe and W. A. Goddard III",
461 "Charge Equillibration for Molecular Dynamics Simulations",
463 95, 1991, "3358-3363" },
465 "Y. Mu, P. H. Nguyen and G. Stock",
466 "Energy landscape of a small peptide revelaed by dihedral angle principal component analysis",
467 "Prot. Struct. Funct. Bioinf.",
470 "T. Okabe and M. Kawata and Y. Okamoto and M. Mikami",
471 "Replica-exchange {M}onte {C}arlo method for the isobaric-isothermal ensemble",
473 335, 2001, "435-439" },
475 "K. Hukushima and K. Nemoto",
476 "Exchange Monte Carlo Method and Application to Spin Glass Simulations",
477 "J. Phys. Soc. Jpn.",
478 65, 1996, "1604-1608" },
481 "Dipolar Relaxation and Nuclear Overhauser effects in nonrigid molecules: The effect of fluctuating internuclear distances",
483 72, 1980, "6035-6043" },
485 "P. Bultinck and W. Langenaeker and P. Lahorte and F. De Proft and P. Geerlings and M. Waroquier and J. P. Tollenaere",
486 "The electronegativity equalization method I: Parametrization and validation for atomic charge calculations",
488 106, 2002, "7887-7894" },
490 "Q. Y. Yang and K. A. Sharp",
491 "Atomic charge parameters for the finite difference Poisson-Boltzmann method using electronegativity neutralization",
492 "J. Chem. Theory Comput.",
493 2, 2006, "1152-1167" },
495 "D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen",
496 "GROMACS: Fast, Flexible and Free",
498 26, 2005, "1701-1719" },
500 "D. van der Spoel, P. J. van Maaren, P. Larsson and N. Timneanu",
501 "Thermodynamics of hydrogen bonding in hydrophilic and hydrophobic media",
503 110, 2006, "4393-4398" },
505 "D. van der Spoel and M. M. Seibert",
506 "Protein folding kinetics and thermodynamics from atomistic simulations",
507 "Phys. Rev. Letters",
508 96, 2006, "238102" },
511 "Transverse-current autocorrelation-function calculations of the shear viscosity for molecular liquids",
513 49, 1994, "359-366" },
515 "G. Bussi, D. Donadio and M. Parrinello",
516 "Canonical sampling through velocity rescaling",
518 126, 2007, "014101" },
520 "J. S. Hub and B. L. de Groot",
521 "Does CO2 permeate through Aquaporin-1?",
523 91, 2006, "842-848" },
525 "J. S. Hub and B. L. de Groot",
526 "Mechanism of selectivity in aquaporins and aquaglyceroporins",
528 105, 2008, "1198-1203" },
530 "M. S. Friedrichs, P. Eastman, V. Vaidyanathan, M. Houston, S. LeGrand, A. L. Beberg, D. L. Ensign, C. M. Bruns, and V. S. Pande",
531 "Accelerating Molecular Dynamic Simulation on Graphics Processing Units",
533 30, 2009, "864-872" },
535 "O. Engin, A. Villa, M. Sayar and B. Hess",
536 "Driving Forces for Adsorption of Amphiphilic Peptides to Air-Water Interface",
538 114, 2010, "11093" },
540 "S. Fritsch, C. Junghans and K. Kremer",
541 "Adaptive molecular simulation study on structure formation of toluene around C60 using Gromacs",
542 "J. Chem. Theo. Comp.",
545 "C. Junghans and S. Poblete",
546 "A reference implementation of the adaptive resolution scheme in ESPResSo",
550 "H. Wang, F. Dommert, C.Holm",
551 "Optimizing working parameters of the smooth particle mesh Ewald algorithm in terms of accuracy and efficiency",
553 133, 2010, "034117" },
555 "Y. Sugita, Y. Okamoto",
556 "Replica-exchange molecular dynamics method for protein folding",
558 314, 1999, "141-151" },
560 "C. Kutzner and J. Czub and H. Grubmuller",
561 "Keep it Flexible: Driving Macromolecular Rotary Motions in Atomistic Simulations with GROMACS",
562 "J. Chem. Theory Comput.",
563 7, 2011, "1381-1393" },
565 "M. Hoefling, N. Lima, D. Haenni, C.A.M. Seidel, B. Schuler, H. Grubmuller",
566 "Structural Heterogeneity and Quantitative FRET Efficiency Distributions of Polyprolines through a Hybrid Atomistic Simulation and Monte Carlo Approach",
570 "R. W. Hockney and J. W. Eastwood",
571 "Computer simulation using particles",
575 "V. Ballenegger, J.J. Cerda, and C. Holm",
576 "How to Convert SPME to P3M: Influence Functions and Error Estimates",
577 "J. Chem. Theory Comput.",
578 8, 2012, "936-947" },
580 "Garmay Yu, Shvetsov A, Karelov D, Lebedev D, Radulescu A, Petukhov M, Isaev-Ivanov V",
581 "Correlated motion of protein subdomains and large-scale conformational flexibility of RecA protein filament",
582 "Journal of Physics: Conference Series",
583 340, 2012, "012094" },
585 "C. Kutzner, H. Grubmuller, B. L. de Groot, and U. Zachariae",
586 "Computational Electrophysiology: The Molecular Dynamics of Ion Channel Permeation and Selectivity in Atomistic Detail",
588 101, 2011, "809-817"},
590 "M. Lundborg, R. Apostolov, D. Spangberg, A. Gardenas, D. van der Spoel and E. Lindahl",
591 "An efficient and extensible format, library, and API for binary trajectory data from molecular simulations",
593 35, 2014, "260-269"},
595 "N. Goga and A. J. Rzepiela and A. H. de Vries and S. J. Marrink and H. J. C. Berendsen",
596 "Efficient Algorithms for Langevin and DPD Dynamics",
597 "J. Chem. Theory Comput.",
598 8, 2012, "3637--3649"}
600 #define NSTR (int)asize(citedb)
605 #define LINE_WIDTH 79
612 for (index = 0; (index < NSTR) && (strcmp(citedb[index].key, key) != 0); index++)
617 fprintf(fp, "\n++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++\n");
620 /* Insert newlines */
621 author = wrap_lines(citedb[index].author, LINE_WIDTH, 0, FALSE);
622 title = wrap_lines(citedb[index].title, LINE_WIDTH, 0, FALSE);
623 fprintf(fp, "%s\n%s\n%s %d (%d) pp. %s\n",
624 author, title, citedb[index].journal,
625 citedb[index].volume, citedb[index].year,
626 citedb[index].pages);
632 fprintf(fp, "Entry %s not found in citation database\n", key);
634 fprintf(fp, "-------- -------- --- Thank You --- -------- --------\n\n");
638 const char *GromacsVersion()
640 return gmx_version();
643 const char *ShortProgram(void)
645 const char *programName = NULL;
649 // TODO: Use the display name once it doesn't break anything.
650 programName = gmx::getProgramContext().programName();
652 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
657 const char *Program(void)
659 const char *programName = NULL;
663 programName = gmx::getProgramContext().fullBinaryPath();
665 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
671 extern void gmx_print_version_info_cuda_gpu(FILE *fp);
673 static void gmx_print_version_info(FILE *fp)
675 fprintf(fp, "GROMACS version: %s\n", gmx_version());
676 const char *const git_hash = gmx_version_git_full_hash();
677 if (git_hash[0] != '\0')
679 fprintf(fp, "GIT SHA1 hash: %s\n", git_hash);
681 const char *const base_hash = gmx_version_git_central_base_hash();
682 if (base_hash[0] != '\0')
684 fprintf(fp, "Branched from: %s\n", base_hash);
688 fprintf(fp, "Precision: double\n");
690 fprintf(fp, "Precision: single\n");
692 fprintf(fp, "Memory model: %u bit\n", (unsigned)(8*sizeof(void *)));
694 #ifdef GMX_THREAD_MPI
695 fprintf(fp, "MPI library: thread_mpi\n");
696 #elif defined(GMX_MPI)
697 fprintf(fp, "MPI library: MPI\n");
699 fprintf(fp, "MPI library: none\n");
702 fprintf(fp, "OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = %d)\n", GMX_OPENMP_MAX_THREADS);
704 fprintf(fp, "OpenMP support: disabled\n");
707 fprintf(fp, "GPU support: enabled\n");
709 fprintf(fp, "GPU support: disabled\n");
711 /* A preprocessor trick to avoid duplicating logic from vec.h */
712 #define gmx_stringify2(x) #x
713 #define gmx_stringify(x) gmx_stringify2(x)
714 fprintf(fp, "invsqrt routine: %s\n", gmx_stringify(gmx_invsqrt(x)));
715 fprintf(fp, "SIMD instructions: %s\n", GMX_SIMD_STRING);
716 fprintf(fp, "FFT library: %s\n", gmx_fft_get_version_info());
718 fprintf(fp, "RDTSCP usage: enabled\n");
720 fprintf(fp, "RDTSCP usage: disabled\n");
723 fprintf(fp, "C++11 compilation: enabled\n");
725 fprintf(fp, "C++11 compilation: disabled\n");
728 fprintf(fp, "TNG support: enabled\n");
730 fprintf(fp, "TNG support: disabled\n");
733 unsigned major, minor, revision;
734 Extrae_get_version(&major, &minor, &revision);
735 fprintf(fp, "Tracing support: enabled. Using Extrae-%d.%d.%d\n", major, minor, revision);
737 fprintf(fp, "Tracing support: disabled\n");
741 fprintf(fp, "Built on: %s\n", BUILD_TIME);
742 fprintf(fp, "Built by: %s\n", BUILD_USER);
743 fprintf(fp, "Build OS/arch: %s\n", BUILD_HOST);
744 fprintf(fp, "Build CPU vendor: %s\n", BUILD_CPU_VENDOR);
745 fprintf(fp, "Build CPU brand: %s\n", BUILD_CPU_BRAND);
746 fprintf(fp, "Build CPU family: %d Model: %d Stepping: %d\n",
747 BUILD_CPU_FAMILY, BUILD_CPU_MODEL, BUILD_CPU_STEPPING);
748 /* TODO: The below strings can be quite long, so it would be nice to wrap
749 * them. Can wait for later, as the master branch has ready code to do all
751 fprintf(fp, "Build CPU features: %s\n", BUILD_CPU_FEATURES);
752 fprintf(fp, "C compiler: %s\n", BUILD_C_COMPILER);
753 fprintf(fp, "C compiler flags: %s\n", BUILD_CFLAGS);
754 fprintf(fp, "C++ compiler: %s\n", BUILD_CXX_COMPILER);
755 fprintf(fp, "C++ compiler flags: %s\n", BUILD_CXXFLAGS);
757 /* MKL might be used for LAPACK/BLAS even if FFTs use FFTW, so keep it separate */
758 fprintf(fp, "Linked with Intel MKL version %d.%d.%d.\n",
759 __INTEL_MKL__, __INTEL_MKL_MINOR__, __INTEL_MKL_UPDATE__);
761 #ifdef GMX_EXTERNAL_BOOST
762 const bool bExternalBoost = true;
764 const bool bExternalBoost = false;
766 fprintf(fp, "Boost version: %d.%d.%d%s\n", BOOST_VERSION / 100000,
767 BOOST_VERSION / 100 % 1000, BOOST_VERSION % 100,
768 bExternalBoost ? " (external)" : " (internal)");
770 gmx_print_version_info_cuda_gpu(fp);
775 void gmx_is_double_precision()
777 /* allow precision detection */
780 void gmx_is_single_precision()
782 /* allow precision detection */
789 BinaryInformationSettings::BinaryInformationSettings()
790 : bExtendedInfo_(false), bCopyright_(false),
791 bGeneratedByHeader_(false), prefix_(""), suffix_("")
795 void printBinaryInformation(FILE *fp,
796 const ProgramContextInterface &programContext)
798 printBinaryInformation(fp, programContext, BinaryInformationSettings());
801 void printBinaryInformation(FILE *fp,
802 const ProgramContextInterface &programContext,
803 const BinaryInformationSettings &settings)
805 const char *prefix = settings.prefix_;
806 const char *suffix = settings.suffix_;
807 const char *precisionString = "";
809 precisionString = " (double precision)";
811 const char *const name = programContext.displayName();
812 if (settings.bGeneratedByHeader_)
814 fprintf(fp, "%sCreated by:%s\n", prefix, suffix);
816 // TODO: It would be nice to know here whether we are really running a
817 // Gromacs binary or some other binary that is calling Gromacs; we
818 // could then print "%s is part of GROMACS" or some alternative text.
820 = formatString(":-) GROMACS - %s, %s%s (-:", name, gmx_version(), precisionString);
822 = centeringOffset(78 - strlen(prefix) - strlen(suffix), title.length()) + 1;
823 fprintf(fp, "%s%*c%s%s\n", prefix, indent, ' ', title.c_str(), suffix);
825 if (settings.bCopyright_)
827 GMX_RELEASE_ASSERT(prefix[0] == '\0' && suffix[0] == '\0',
828 "Prefix/suffix not supported with copyright");
831 // This line is printed again after the copyright notice to make it
832 // appear together with all the other information, so that it is not
833 // necessary to read stuff above the copyright notice.
834 // The line above the copyright notice puts the copyright notice is
836 fprintf(fp, "%sGROMACS: %s, %s%s%s\n", prefix, name,
837 gmx_version(), precisionString, suffix);
839 const char *const binaryPath = programContext.fullBinaryPath();
840 if (!gmx::isNullOrEmpty(binaryPath))
842 fprintf(fp, "%sExecutable: %s%s\n", prefix, binaryPath, suffix);
844 const gmx::InstallationPrefixInfo installPrefix = programContext.installationPrefix();
845 if (!gmx::isNullOrEmpty(installPrefix.path))
847 fprintf(fp, "%sData prefix: %s%s%s\n", prefix, installPrefix.path,
848 installPrefix.bSourceLayout ? " (source tree)" : "", suffix);
850 const char *const commandLine = programContext.commandLine();
851 if (!gmx::isNullOrEmpty(commandLine))
853 fprintf(fp, "%sCommand line:%s\n%s %s%s\n",
854 prefix, suffix, prefix, commandLine, suffix);
856 if (settings.bExtendedInfo_)
858 GMX_RELEASE_ASSERT(prefix[0] == '\0' && suffix[0] == '\0',
859 "Prefix/suffix not supported with extended info");
861 gmx_print_version_info(fp);