3 * This source code is part of
7 * GROningen MAchine for Chemical Simulations
10 * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
11 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
12 * Copyright (c) 2001-2004, The GROMACS development team,
13 * check out http://www.gromacs.org for more information.
15 * This program is free software; you can redistribute it and/or
16 * modify it under the terms of the GNU General Public License
17 * as published by the Free Software Foundation; either version 2
18 * of the License, or (at your option) any later version.
20 * If you want to redistribute modifications, please consider that
21 * scientific software is very special. Version control is crucial -
22 * bugs must be traceable. We will be happy to consider code for
23 * inclusion in the official distribution, but derived work must not
24 * be called official GROMACS. Details are found in the README & COPYING
25 * files - if they are missing, get the official version at www.gromacs.org.
27 * To help us fund GROMACS development, we humbly ask that you cite
28 * the papers on the package - you can find them in the top README file.
30 * For more info, check our website at http://www.gromacs.org
33 * GROningen Mixture of Alchemy and Childrens' Stories
50 /* This file is completely threadsafe - keep it that way! */
52 #include "gromacs/legacyheaders/futil.h"
53 #include "gromacs/legacyheaders/macros.h"
54 #include "gromacs/legacyheaders/random.h"
55 #include "gromacs/legacyheaders/smalloc.h"
56 #include "gromacs/legacyheaders/statutil.h"
57 #include "gromacs/legacyheaders/strdb.h"
58 #include "gromacs/legacyheaders/string2.h"
59 #include "gromacs/legacyheaders/vec.h"
61 #include "gromacs/fft/fft.h"
62 #include "gromacs/utility/programinfo.h"
64 #include "buildinfo.h"
66 static gmx_bool be_cool(void)
68 /* Yes, it is bad to check the environment variable every call,
69 * but we dont call this routine often, and it avoids using
70 * a mutex for locking the variable...
72 #ifdef GMX_COOL_QUOTES
73 return (getenv("GMX_NO_QUOTES") == NULL);
80 static void space(FILE *out, int n)
82 fprintf(out, "%*s", n, "");
85 static void sp_print(FILE *out, const char *s)
90 space(out, (80-slen)/2);
91 fprintf(out, "%s\n", s);
94 static void ster_print(FILE *out, const char *s)
99 snprintf(buf, 128, ":-) %s (-:", s);
101 space(out, (80-slen)/2);
102 fprintf(out, "%s\n", buf);
106 static void pukeit(const char *db, const char *defstring, char *retstring,
107 int retsize, int *cqnum)
114 if (be_cool() && ((fp = low_libopen(db, FALSE)) != NULL))
116 nhlp = fget_lines(fp, &help);
117 /* for libraries we can use the low-level close routines */
120 *cqnum = static_cast<int>(nhlp*rando(&seed));
121 if (strlen(help[*cqnum]) >= STRLEN)
123 help[*cqnum][STRLEN-1] = '\0';
125 strncpy(retstring, help[*cqnum], retsize);
126 for (i = 0; (i < nhlp); i++)
135 strncpy(retstring, defstring, retsize);
139 void bromacs(char *retstring, int retsize)
143 pukeit("bromacs.dat",
144 "Groningen Machine for Chemical Simulation",
145 retstring, retsize, &dum);
148 void cool_quote(char *retstring, int retsize, int *cqnum)
163 /* protect audience from explicit lyrics */
164 snew(tmpstr, retsize+1);
165 pukeit("gurgle.dat", "Thanx for Using GROMACS - Have a Nice Day",
166 tmpstr, retsize-2, p);
168 if ((ptr = strchr(tmpstr, '_')) != NULL)
172 sprintf(retstring, "\"%s\" %s", tmpstr, ptr);
176 strcpy(retstring, tmpstr);
181 static void CopyRight(FILE *out)
183 static const char * const CopyrightText[] = {
184 "Written by Emile Apol, Rossen Apostolov, Herman J.C. Berendsen,",
185 "Aldert van Buuren, Pär Bjelkmar, Rudi van Drunen, Anton Feenstra, ",
186 "Gerrit Groenhof, Peter Kasson, Per Larsson, Pieter Meulenhoff, ",
187 "Teemu Murtola, Szilard Pall, Sander Pronk, Roland Schulz, ",
188 "Michael Shirts, Alfons Sijbers, Peter Tieleman,\n",
189 "Berk Hess, David van der Spoel, and Erik Lindahl.\n",
190 "Copyright (c) 1991-2000, University of Groningen, The Netherlands.",
191 "Copyright (c) 2001-2013, The GROMACS development team at",
192 "Uppsala University & The Royal Institute of Technology, Sweden.",
193 "check out http://www.gromacs.org for more information.\n"
196 static const char * const LicenseText[] = {
197 "This program is free software; you can redistribute it and/or",
198 "modify it 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 NCR (int)asize(CopyrightText)
204 /* TODO: Is this exception still needed? */
206 #define NLICENSE 0 /*FAH has an exception permission from LGPL to allow digital signatures in Gromacs*/
208 #define NLICENSE (int)asize(LicenseText)
214 // TODO: Consider making the output more compact to fit better with
215 // other information written by printBinaryInformation().
216 ster_print(out, "G R O M A C S");
219 bromacs(tmpstr, 1023);
220 sp_print(out, tmpstr);
223 for (i = 0; (i < NCR); i++)
225 sp_print(out, CopyrightText[i]);
227 for (i = 0; (i < NLICENSE); i++)
229 sp_print(out, LicenseText[i]);
234 void gmx_thanx(FILE *fp)
239 /* protect the audience from suggestive discussions */
240 cool_quote(cq, 1023, &cqnum);
244 fprintf(fp, "\ngcq#%d: %s\n\n", cqnum, cq);
248 fprintf(fp, "\n%s\n\n", cq);
261 void please_cite(FILE *fp, const char *key)
263 static const t_citerec citedb[] = {
265 "M. P. Allen and D. J. Tildesley",
266 "Computer simulation of liquids",
267 "Oxford Science Publications",
270 "H. J. C. Berendsen, D. van der Spoel and R. van Drunen",
271 "GROMACS: A message-passing parallel molecular dynamics implementation",
275 "H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak",
276 "Molecular dynamics with coupling to an external bath",
278 81, 1984, "3684-3690" },
280 "J. P. Ryckaert and G. Ciccotti and H. J. C. Berendsen",
281 "Numerical Integration of the Cartesian Equations of Motion of a System with Constraints; Molecular Dynamics of n-Alkanes",
283 23, 1977, "327-341" },
285 "S. Miyamoto and P. A. Kollman",
286 "SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models",
288 13, 1992, "952-962" },
290 "D. T. Cromer & J. B. Mann",
291 "X-ray scattering factors computed from numerical Hartree-Fock wave functions",
295 "E. Barth and K. Kuczera and B. Leimkuhler and R. D. Skeel",
296 "Algorithms for Constrained Molecular Dynamics",
298 16, 1995, "1192-1209" },
300 "U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen ",
301 "A smooth particle mesh Ewald method",
303 103, 1995, "8577-8592" },
305 "A. E. Torda and R. M. Scheek and W. F. van Gunsteren",
306 "Time-dependent distance restraints in molecular dynamics simulations",
308 157, 1989, "289-294" },
310 "I. G. Tironi and R. Sperb and P. E. Smith and W. F. van Gunsteren",
311 "Generalized reaction field method for molecular dynamics simulations",
313 102, 1995, "5451-5459" },
315 "B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije",
316 "LINCS: A Linear Constraint Solver for molecular simulations",
318 18, 1997, "1463-1472" },
321 "P-LINCS: A Parallel Linear Constraint Solver for molecular simulation",
322 "J. Chem. Theory Comput.",
323 4, 2008, "116-122" },
325 "B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl",
326 "GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation",
327 "J. Chem. Theory Comput.",
328 4, 2008, "435-447" },
330 "J. S. Hub, B. L. de Groot and D. van der Spoel",
331 "g_wham - A free weighted histogram analysis implementation including robust error and autocorrelation estimates",
332 "J. Chem. Theory Comput.",
333 6, 2010, "3713-3720"},
335 "Y. In-Chul and M. L. Berkowitz",
336 "Ewald summation for systems with slab geometry",
338 111, 1999, "3155-3162" },
340 "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",
341 "Prediction of Protein Conformational Freedom From Distance Constrains",
343 29, 1997, "240-251" },
345 "D. van der Spoel and P. J. van Maaren and H. J. C. Berendsen",
346 "A systematic study of water models for molecular simulation. Derivation of models optimized for use with a reaction-field.",
348 108, 1998, "10220-10230" },
350 "D. S. Wishart and A. M. Nip",
351 "Protein Chemical Shift Analysis: A Practical Guide",
352 "Biochem. Cell Biol.",
353 76, 1998, "153-163" },
355 "V. N. Maiorov and G. M. Crippen",
356 "Size-Independent Comparison of Protein Three-Dimensional Structures",
357 "PROTEINS: Struct. Funct. Gen.",
358 22, 1995, "273-283" },
360 "K. A. Feenstra and B. Hess and H. J. C. Berendsen",
361 "Improving Efficiency of Large Time-scale Molecular Dynamics Simulations of Hydrogen-rich Systems",
363 20, 1999, "786-798" },
365 "Tuanan C. Lourenco and Mariny F. C. Coelho and Teodorico C. Ramalho and David van der Spoel and Luciano T. Costa",
366 "Insights on the Solubility of CO2 in 1-Ethyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide from the Microscopic Point of View",
367 "Environ. Sci. Technol.",
368 47, 2013, "7421-7429" },
370 "N. Timneanu and C. Caleman and J. Hajdu and D. van der Spoel",
371 "Auger Electron Cascades in Water and Ice",
373 299, 2004, "277-283" },
375 "T. A. Pascal and S. T. Lin and W. A. Goddard III",
376 "Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics",
377 "Phys. Chem. Chem. Phys.",
378 13, 2011, "169-181" },
380 "C. Caleman and P. J. van Maaren and M. Hong and J. S. Hub and L. T. da Costa and D. van der Spoel",
381 "Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant",
382 "J. Chem. Theo. Comp.",
385 "E. Lindahl and B. Hess and D. van der Spoel",
386 "GROMACS 3.0: A package for molecular simulation and trajectory analysis",
388 7, 2001, "306-317" },
390 "J. Wang and W. Wang and S. Huo and M. Lee and P. A. Kollman",
391 "Solvation model based on weighted solvent accessible surface area",
393 105, 2001, "5055-5067" },
395 "D. Eisenberg and A. D. McLachlan",
396 "Solvation energy in protein folding and binding",
398 319, 1986, "199-203" },
401 "van der Waals Volumes and Radii",
403 68, 1964, "441-451" },
405 "Frank Eisenhaber and Philip Lijnzaad and Patrick Argos and Chris Sander and Michael Scharf",
406 "The Double Cube Lattice Method: Efficient Approaches to Numerical Integration of Surface Area and Volume and to Dot Surface Contouring of Molecular Assemblies",
408 16, 1995, "273-284" },
410 "B. Hess, H. Saint-Martin and H.J.C. Berendsen",
411 "Flexible constraints: an adiabatic treatment of quantum degrees of freedom, with application to the flexible and polarizable MCDHO model for water",
413 116, 2002, "9602-9610" },
415 "Csaba Hetenyi and David van der Spoel",
416 "Efficient docking of peptides to proteins without prior knowledge of the binding site.",
418 11, 2002, "1729-1737" },
420 "B. Hess and R.M. Scheek",
421 "Orientation restraints in molecular dynamics simulations using time and ensemble averaging",
423 164, 2003, "19-27" },
425 "A. K. Rappe and W. A. Goddard III",
426 "Charge Equillibration for Molecular Dynamics Simulations",
428 95, 1991, "3358-3363" },
430 "Y. Mu, P. H. Nguyen and G. Stock",
431 "Energy landscape of a small peptide revelaed by dihedral angle principal component analysis",
432 "Prot. Struct. Funct. Bioinf.",
435 "T. Okabe and M. Kawata and Y. Okamoto and M. Mikami",
436 "Replica-exchange {M}onte {C}arlo method for the isobaric-isothermal ensemble",
438 335, 2001, "435-439" },
440 "K. Hukushima and K. Nemoto",
441 "Exchange Monte Carlo Method and Application to Spin Glass Simulations",
442 "J. Phys. Soc. Jpn.",
443 65, 1996, "1604-1608" },
446 "Dipolar Relaxation and Nuclear Overhauser effects in nonrigid molecules: The effect of fluctuating internuclear distances",
448 72, 1980, "6035-6043" },
450 "P. Bultinck and W. Langenaeker and P. Lahorte and F. De Proft and P. Geerlings and M. Waroquier and J. P. Tollenaere",
451 "The electronegativity equalization method I: Parametrization and validation for atomic charge calculations",
453 106, 2002, "7887-7894" },
455 "Q. Y. Yang and K. A. Sharp",
456 "Atomic charge parameters for the finite difference Poisson-Boltzmann method using electronegativity neutralization",
457 "J. Chem. Theory Comput.",
458 2, 2006, "1152-1167" },
460 "D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen",
461 "GROMACS: Fast, Flexible and Free",
463 26, 2005, "1701-1719" },
465 "D. van der Spoel, P. J. van Maaren, P. Larsson and N. Timneanu",
466 "Thermodynamics of hydrogen bonding in hydrophilic and hydrophobic media",
468 110, 2006, "4393-4398" },
470 "D. van der Spoel and M. M. Seibert",
471 "Protein folding kinetics and thermodynamics from atomistic simulations",
472 "Phys. Rev. Letters",
473 96, 2006, "238102" },
476 "Transverse-current autocorrelation-function calculations of the shear viscosity for molecular liquids",
478 49, 1994, "359-366" },
480 "G. Bussi, D. Donadio and M. Parrinello",
481 "Canonical sampling through velocity rescaling",
483 126, 2007, "014101" },
485 "J. S. Hub and B. L. de Groot",
486 "Does CO2 permeate through Aquaporin-1?",
488 91, 2006, "842-848" },
490 "J. S. Hub and B. L. de Groot",
491 "Mechanism of selectivity in aquaporins and aquaglyceroporins",
493 105, 2008, "1198-1203" },
495 "M. S. Friedrichs, P. Eastman, V. Vaidyanathan, M. Houston, S. LeGrand, A. L. Beberg, D. L. Ensign, C. M. Bruns, and V. S. Pande",
496 "Accelerating Molecular Dynamic Simulation on Graphics Processing Units",
498 30, 2009, "864-872" },
500 "O. Engin, A. Villa, M. Sayar and B. Hess",
501 "Driving Forces for Adsorption of Amphiphilic Peptides to Air-Water Interface",
503 114, 2010, "11093" },
505 "S. Fritsch, C. Junghans and K. Kremer",
506 "Adaptive molecular simulation study on structure formation of toluene around C60 using Gromacs",
507 "J. Chem. Theo. Comp.",
510 "C. Junghans and S. Poblete",
511 "A reference implementation of the adaptive resolution scheme in ESPResSo",
515 "H. Wang, F. Dommert, C.Holm",
516 "Optimizing working parameters of the smooth particle mesh Ewald algorithm in terms of accuracy and efficiency",
518 133, 2010, "034117" },
520 "Y. Sugita, Y. Okamoto",
521 "Replica-exchange molecular dynamics method for protein folding",
523 314, 1999, "141-151" },
525 "C. Kutzner and J. Czub and H. Grubmuller",
526 "Keep it Flexible: Driving Macromolecular Rotary Motions in Atomistic Simulations with GROMACS",
527 "J. Chem. Theory Comput.",
528 7, 2011, "1381-1393" },
530 "M. Hoefling, N. Lima, D. Haenni, C.A.M. Seidel, B. Schuler, H. Grubmuller",
531 "Structural Heterogeneity and Quantitative FRET Efficiency Distributions of Polyprolines through a Hybrid Atomistic Simulation and Monte Carlo Approach",
535 "R. W. Hockney and J. W. Eastwood",
536 "Computer simulation using particles",
540 "V. Ballenegger, J.J. Cerda, and C. Holm",
541 "How to Convert SPME to P3M: Influence Functions and Error Estimates",
542 "J. Chem. Theory Comput.",
543 8, 2012, "936-947" },
545 "Garmay Yu, Shvetsov A, Karelov D, Lebedev D, Radulescu A, Petukhov M, Isaev-Ivanov V",
546 "Correlated motion of protein subdomains and large-scale conformational flexibility of RecA protein filament",
547 "Journal of Physics: Conference Series",
548 340, 2012, "012094" }
550 #define NSTR (int)asize(citedb)
555 #define LINE_WIDTH 79
562 for (index = 0; (index < NSTR) && (strcmp(citedb[index].key, key) != 0); index++)
567 fprintf(fp, "\n++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++\n");
570 /* Insert newlines */
571 author = wrap_lines(citedb[index].author, LINE_WIDTH, 0, FALSE);
572 title = wrap_lines(citedb[index].title, LINE_WIDTH, 0, FALSE);
573 fprintf(fp, "%s\n%s\n%s %d (%d) pp. %s\n",
574 author, title, citedb[index].journal,
575 citedb[index].volume, citedb[index].year,
576 citedb[index].pages);
582 fprintf(fp, "Entry %s not found in citation database\n", key);
584 fprintf(fp, "-------- -------- --- Thank You --- -------- --------\n\n");
588 #ifdef GMX_GIT_VERSION_INFO
589 /* Version information generated at compile time. */
590 #include "gromacs/utility/gitversion.h"
592 /* Fall back to statically defined version. */
593 static const char _gmx_ver_string[] = "VERSION " VERSION;
596 const char *GromacsVersion()
598 return _gmx_ver_string;
601 void gmx_print_version_info_gpu(FILE *fp);
603 void gmx_print_version_info(FILE *fp)
605 fprintf(fp, "Gromacs version: %s\n", _gmx_ver_string);
606 #ifdef GMX_GIT_VERSION_INFO
607 fprintf(fp, "GIT SHA1 hash: %s\n", _gmx_full_git_hash);
608 /* Only print out the branch information if present.
609 * The generating script checks whether the branch point actually
610 * coincides with the hash reported above, and produces an empty string
612 if (_gmx_central_base_hash[0] != 0)
614 fprintf(fp, "Branched from: %s\n", _gmx_central_base_hash);
619 fprintf(fp, "Precision: double\n");
621 fprintf(fp, "Precision: single\n");
623 fprintf(fp, "Memory model: %lu bit\n", 8*sizeof(void *));
625 #ifdef GMX_THREAD_MPI
626 fprintf(fp, "MPI library: thread_mpi\n");
627 #elif defined(GMX_MPI)
628 fprintf(fp, "MPI library: MPI\n");
630 fprintf(fp, "MPI library: none\n");
633 fprintf(fp, "OpenMP support: enabled\n");
635 fprintf(fp, "OpenMP support: disabled\n");
638 fprintf(fp, "GPU support: enabled\n");
640 fprintf(fp, "GPU support: disabled\n");
642 /* A preprocessor trick to avoid duplicating logic from vec.h */
643 #define gmx_stringify2(x) #x
644 #define gmx_stringify(x) gmx_stringify2(x)
645 fprintf(fp, "invsqrt routine: %s\n", gmx_stringify(gmx_invsqrt(x)));
646 fprintf(fp, "CPU acceleration: %s\n", GMX_CPU_ACCELERATION_STRING);
648 fprintf(fp, "FFT library: %s\n", gmx_fft_get_version_info());
649 #ifdef GMX_LARGEFILES
650 fprintf(fp, "Large file support: enabled\n");
652 fprintf(fp, "Large file support: disabled\n");
655 fprintf(fp, "RDTSCP usage: enabled\n");
657 fprintf(fp, "RDTSCP usage: disabled\n");
660 fprintf(fp, "Built on: %s\n", BUILD_TIME);
661 fprintf(fp, "Built by: %s\n", BUILD_USER);
662 fprintf(fp, "Build OS/arch: %s\n", BUILD_HOST);
663 fprintf(fp, "Build CPU vendor: %s\n", BUILD_CPU_VENDOR);
664 fprintf(fp, "Build CPU brand: %s\n", BUILD_CPU_BRAND);
665 fprintf(fp, "Build CPU family: %d Model: %d Stepping: %d\n",
666 BUILD_CPU_FAMILY, BUILD_CPU_MODEL, BUILD_CPU_STEPPING);
667 /* TODO: The below strings can be quite long, so it would be nice to wrap
668 * them. Can wait for later, as the master branch has ready code to do all
670 fprintf(fp, "Build CPU features: %s\n", BUILD_CPU_FEATURES);
671 fprintf(fp, "C compiler: %s\n", BUILD_C_COMPILER);
672 fprintf(fp, "C compiler flags: %s\n", BUILD_CFLAGS);
673 fprintf(fp, "C++ compiler: %s\n", BUILD_CXX_COMPILER);
674 fprintf(fp, "C++ compiler flags: %s\n", BUILD_CXXFLAGS);
676 /* MKL might be used for LAPACK/BLAS even if FFTs use FFTW, so keep it separate */
677 fprintf(fp, "Linked with Intel MKL version %d.%d.%d.\n",
678 __INTEL_MKL__, __INTEL_MKL_MINOR__, __INTEL_MKL_UPDATE__);
681 gmx_print_version_info_gpu(fp);
688 BinaryInformationSettings::BinaryInformationSettings()
689 : bExtendedInfo_(false), bCopyright_(false)
693 void printBinaryInformation(FILE *fp, const ProgramInfo &programInfo)
695 printBinaryInformation(fp, programInfo, BinaryInformationSettings());
698 void printBinaryInformation(FILE *fp, const ProgramInfo &programInfo,
699 const BinaryInformationSettings &settings)
701 const char *precisionString = "";
703 precisionString = " (double precision)";
705 const std::string &name = programInfo.programName();
706 fprintf(fp, "GROMACS: %s, %s%s\n", name.c_str(),
707 GromacsVersion(), precisionString);
708 fprintf(fp, "Executable: %s\n", programInfo.programNameWithPath().c_str());
709 fprintf(fp, "Command line:\n %s\n", programInfo.commandLine().c_str());
710 if (settings.bCopyright_)
715 if (settings.bExtendedInfo_)
718 gmx_print_version_info(fp);