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 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 ster_print(out, "G R O M A C S");
217 bromacs(tmpstr, 1023);
218 sp_print(out, tmpstr);
221 for (i = 0; (i < NCR); i++)
223 sp_print(out, CopyrightText[i]);
225 for (i = 0; (i < NLICENSE); i++)
227 sp_print(out, LicenseText[i]);
232 void gmx_thanx(FILE *fp)
237 /* protect the audience from suggestive discussions */
238 cool_quote(cq, 1023, &cqnum);
242 fprintf(fp, "\ngcq#%d: %s\n\n", cqnum, cq);
246 fprintf(fp, "\n%s\n\n", cq);
259 void please_cite(FILE *fp, const char *key)
261 static const t_citerec citedb[] = {
263 "M. P. Allen and D. J. Tildesley",
264 "Computer simulation of liquids",
265 "Oxford Science Publications",
268 "H. J. C. Berendsen, D. van der Spoel and R. van Drunen",
269 "GROMACS: A message-passing parallel molecular dynamics implementation",
273 "H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak",
274 "Molecular dynamics with coupling to an external bath",
276 81, 1984, "3684-3690" },
278 "J. P. Ryckaert and G. Ciccotti and H. J. C. Berendsen",
279 "Numerical Integration of the Cartesian Equations of Motion of a System with Constraints; Molecular Dynamics of n-Alkanes",
281 23, 1977, "327-341" },
283 "S. Miyamoto and P. A. Kollman",
284 "SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models",
286 13, 1992, "952-962" },
288 "D. T. Cromer & J. B. Mann",
289 "X-ray scattering factors computed from numerical Hartree-Fock wave functions",
293 "E. Barth and K. Kuczera and B. Leimkuhler and R. D. Skeel",
294 "Algorithms for Constrained Molecular Dynamics",
296 16, 1995, "1192-1209" },
298 "U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen ",
299 "A smooth particle mesh Ewald method",
301 103, 1995, "8577-8592" },
303 "A. E. Torda and R. M. Scheek and W. F. van Gunsteren",
304 "Time-dependent distance restraints in molecular dynamics simulations",
306 157, 1989, "289-294" },
308 "I. G. Tironi and R. Sperb and P. E. Smith and W. F. van Gunsteren",
309 "Generalized reaction field method for molecular dynamics simulations",
311 102, 1995, "5451-5459" },
313 "B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije",
314 "LINCS: A Linear Constraint Solver for molecular simulations",
316 18, 1997, "1463-1472" },
319 "P-LINCS: A Parallel Linear Constraint Solver for molecular simulation",
320 "J. Chem. Theory Comput.",
321 4, 2008, "116-122" },
323 "B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl",
324 "GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation",
325 "J. Chem. Theory Comput.",
326 4, 2008, "435-447" },
328 "J. S. Hub, B. L. de Groot and D. van der Spoel",
329 "g_wham - A free weighted histogram analysis implementation including robust error and autocorrelation estimates",
330 "J. Chem. Theory Comput.",
331 6, 2010, "3713-3720"},
333 "Y. In-Chul and M. L. Berkowitz",
334 "Ewald summation for systems with slab geometry",
336 111, 1999, "3155-3162" },
338 "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",
339 "Prediction of Protein Conformational Freedom From Distance Constrains",
341 29, 1997, "240-251" },
343 "D. van der Spoel and P. J. van Maaren and H. J. C. Berendsen",
344 "A systematic study of water models for molecular simulation. Derivation of models optimized for use with a reaction-field.",
346 108, 1998, "10220-10230" },
348 "D. S. Wishart and A. M. Nip",
349 "Protein Chemical Shift Analysis: A Practical Guide",
350 "Biochem. Cell Biol.",
351 76, 1998, "153-163" },
353 "V. N. Maiorov and G. M. Crippen",
354 "Size-Independent Comparison of Protein Three-Dimensional Structures",
355 "PROTEINS: Struct. Funct. Gen.",
356 22, 1995, "273-283" },
358 "K. A. Feenstra and B. Hess and H. J. C. Berendsen",
359 "Improving Efficiency of Large Time-scale Molecular Dynamics Simulations of Hydrogen-rich Systems",
361 20, 1999, "786-798" },
363 "Tuanan C. Lourenco and Mariny F. C. Coelho and Teodorico C. Ramalho and David van der Spoel and Luciano T. Costa",
364 "Insights on the Solubility of CO2 in 1-Ethyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide from the Microscopic Point of View",
365 "Environ. Sci. Technol.",
366 47, 2013, "7421-7429" },
368 "N. Timneanu and C. Caleman and J. Hajdu and D. van der Spoel",
369 "Auger Electron Cascades in Water and Ice",
371 299, 2004, "277-283" },
373 "T. A. Pascal and S. T. Lin and W. A. Goddard III",
374 "Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics",
375 "Phys. Chem. Chem. Phys.",
376 13, 2011, "169-181" },
378 "C. Caleman and P. J. van Maaren and M. Hong and J. S. Hub and L. T. da Costa and D. van der Spoel",
379 "Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant",
380 "J. Chem. Theo. Comp.",
383 "E. Lindahl and B. Hess and D. van der Spoel",
384 "GROMACS 3.0: A package for molecular simulation and trajectory analysis",
386 7, 2001, "306-317" },
388 "J. Wang and W. Wang and S. Huo and M. Lee and P. A. Kollman",
389 "Solvation model based on weighted solvent accessible surface area",
391 105, 2001, "5055-5067" },
393 "D. Eisenberg and A. D. McLachlan",
394 "Solvation energy in protein folding and binding",
396 319, 1986, "199-203" },
399 "van der Waals Volumes and Radii",
401 68, 1964, "441-451" },
403 "Frank Eisenhaber and Philip Lijnzaad and Patrick Argos and Chris Sander and Michael Scharf",
404 "The Double Cube Lattice Method: Efficient Approaches to Numerical Integration of Surface Area and Volume and to Dot Surface Contouring of Molecular Assemblies",
406 16, 1995, "273-284" },
408 "B. Hess, H. Saint-Martin and H.J.C. Berendsen",
409 "Flexible constraints: an adiabatic treatment of quantum degrees of freedom, with application to the flexible and polarizable MCDHO model for water",
411 116, 2002, "9602-9610" },
413 "Csaba Hetenyi and David van der Spoel",
414 "Efficient docking of peptides to proteins without prior knowledge of the binding site.",
416 11, 2002, "1729-1737" },
418 "B. Hess and R.M. Scheek",
419 "Orientation restraints in molecular dynamics simulations using time and ensemble averaging",
421 164, 2003, "19-27" },
423 "A. K. Rappe and W. A. Goddard III",
424 "Charge Equillibration for Molecular Dynamics Simulations",
426 95, 1991, "3358-3363" },
428 "Y. Mu, P. H. Nguyen and G. Stock",
429 "Energy landscape of a small peptide revelaed by dihedral angle principal component analysis",
430 "Prot. Struct. Funct. Bioinf.",
433 "T. Okabe and M. Kawata and Y. Okamoto and M. Mikami",
434 "Replica-exchange {M}onte {C}arlo method for the isobaric-isothermal ensemble",
436 335, 2001, "435-439" },
438 "K. Hukushima and K. Nemoto",
439 "Exchange Monte Carlo Method and Application to Spin Glass Simulations",
440 "J. Phys. Soc. Jpn.",
441 65, 1996, "1604-1608" },
444 "Dipolar Relaxation and Nuclear Overhauser effects in nonrigid molecules: The effect of fluctuating internuclear distances",
446 72, 1980, "6035-6043" },
448 "P. Bultinck and W. Langenaeker and P. Lahorte and F. De Proft and P. Geerlings and M. Waroquier and J. P. Tollenaere",
449 "The electronegativity equalization method I: Parametrization and validation for atomic charge calculations",
451 106, 2002, "7887-7894" },
453 "Q. Y. Yang and K. A. Sharp",
454 "Atomic charge parameters for the finite difference Poisson-Boltzmann method using electronegativity neutralization",
455 "J. Chem. Theory Comput.",
456 2, 2006, "1152-1167" },
458 "D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen",
459 "GROMACS: Fast, Flexible and Free",
461 26, 2005, "1701-1719" },
463 "D. van der Spoel, P. J. van Maaren, P. Larsson and N. Timneanu",
464 "Thermodynamics of hydrogen bonding in hydrophilic and hydrophobic media",
466 110, 2006, "4393-4398" },
468 "D. van der Spoel and M. M. Seibert",
469 "Protein folding kinetics and thermodynamics from atomistic simulations",
470 "Phys. Rev. Letters",
471 96, 2006, "238102" },
474 "Transverse-current autocorrelation-function calculations of the shear viscosity for molecular liquids",
476 49, 1994, "359-366" },
478 "G. Bussi, D. Donadio and M. Parrinello",
479 "Canonical sampling through velocity rescaling",
481 126, 2007, "014101" },
483 "J. S. Hub and B. L. de Groot",
484 "Does CO2 permeate through Aquaporin-1?",
486 91, 2006, "842-848" },
488 "J. S. Hub and B. L. de Groot",
489 "Mechanism of selectivity in aquaporins and aquaglyceroporins",
491 105, 2008, "1198-1203" },
493 "M. S. Friedrichs, P. Eastman, V. Vaidyanathan, M. Houston, S. LeGrand, A. L. Beberg, D. L. Ensign, C. M. Bruns, and V. S. Pande",
494 "Accelerating Molecular Dynamic Simulation on Graphics Processing Units",
496 30, 2009, "864-872" },
498 "O. Engin, A. Villa, M. Sayar and B. Hess",
499 "Driving Forces for Adsorption of Amphiphilic Peptides to Air-Water Interface",
501 114, 2010, "11093" },
503 "S. Fritsch, C. Junghans and K. Kremer",
504 "Adaptive molecular simulation study on structure formation of toluene around C60 using Gromacs",
505 "J. Chem. Theo. Comp.",
508 "C. Junghans and S. Poblete",
509 "A reference implementation of the adaptive resolution scheme in ESPResSo",
513 "H. Wang, F. Dommert, C.Holm",
514 "Optimizing working parameters of the smooth particle mesh Ewald algorithm in terms of accuracy and efficiency",
516 133, 2010, "034117" },
518 "Y. Sugita, Y. Okamoto",
519 "Replica-exchange molecular dynamics method for protein folding",
521 314, 1999, "141-151" },
523 "C. Kutzner and J. Czub and H. Grubmuller",
524 "Keep it Flexible: Driving Macromolecular Rotary Motions in Atomistic Simulations with GROMACS",
525 "J. Chem. Theory Comput.",
526 7, 2011, "1381-1393" },
528 "M. Hoefling, N. Lima, D. Haenni, C.A.M. Seidel, B. Schuler, H. Grubmuller",
529 "Structural Heterogeneity and Quantitative FRET Efficiency Distributions of Polyprolines through a Hybrid Atomistic Simulation and Monte Carlo Approach",
533 "R. W. Hockney and J. W. Eastwood",
534 "Computer simulation using particles",
538 "V. Ballenegger, J.J. Cerda, and C. Holm",
539 "How to Convert SPME to P3M: Influence Functions and Error Estimates",
540 "J. Chem. Theory Comput.",
541 8, 2012, "936-947" },
543 "Garmay Yu, Shvetsov A, Karelov D, Lebedev D, Radulescu A, Petukhov M, Isaev-Ivanov V",
544 "Correlated motion of protein subdomains and large-scale conformational flexibility of RecA protein filament",
545 "Journal of Physics: Conference Series",
546 340, 2012, "012094" }
548 #define NSTR (int)asize(citedb)
553 #define LINE_WIDTH 79
560 for (index = 0; (index < NSTR) && (strcmp(citedb[index].key, key) != 0); index++)
565 fprintf(fp, "\n++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++\n");
568 /* Insert newlines */
569 author = wrap_lines(citedb[index].author, LINE_WIDTH, 0, FALSE);
570 title = wrap_lines(citedb[index].title, LINE_WIDTH, 0, FALSE);
571 fprintf(fp, "%s\n%s\n%s %d (%d) pp. %s\n",
572 author, title, citedb[index].journal,
573 citedb[index].volume, citedb[index].year,
574 citedb[index].pages);
580 fprintf(fp, "Entry %s not found in citation database\n", key);
582 fprintf(fp, "-------- -------- --- Thank You --- -------- --------\n\n");
586 #ifdef GMX_GIT_VERSION_INFO
587 /* Version information generated at compile time. */
588 #include "gromacs/utility/gitversion.h"
590 /* Fall back to statically defined version. */
591 static const char _gmx_ver_string[] = "VERSION " VERSION;
594 const char *GromacsVersion()
596 return _gmx_ver_string;
599 void gmx_print_version_info_gpu(FILE *fp);
601 void gmx_print_version_info(FILE *fp)
603 fprintf(fp, "Gromacs version: %s\n", _gmx_ver_string);
604 #ifdef GMX_GIT_VERSION_INFO
605 fprintf(fp, "GIT SHA1 hash: %s\n", _gmx_full_git_hash);
606 /* Only print out the branch information if present.
607 * The generating script checks whether the branch point actually
608 * coincides with the hash reported above, and produces an empty string
610 if (_gmx_central_base_hash[0] != 0)
612 fprintf(fp, "Branched from: %s\n", _gmx_central_base_hash);
617 fprintf(fp, "Precision: double\n");
619 fprintf(fp, "Precision: single\n");
621 fprintf(fp, "Memory model: %lu bit\n", 8*sizeof(void *));
623 #ifdef GMX_THREAD_MPI
624 fprintf(fp, "MPI library: thread_mpi\n");
625 #elif defined(GMX_MPI)
626 fprintf(fp, "MPI library: MPI\n");
628 fprintf(fp, "MPI library: none\n");
631 fprintf(fp, "OpenMP support: enabled\n");
633 fprintf(fp, "OpenMP support: disabled\n");
636 fprintf(fp, "GPU support: enabled\n");
638 fprintf(fp, "GPU support: disabled\n");
640 /* A preprocessor trick to avoid duplicating logic from vec.h */
641 #define gmx_stringify2(x) #x
642 #define gmx_stringify(x) gmx_stringify2(x)
643 fprintf(fp, "invsqrt routine: %s\n", gmx_stringify(gmx_invsqrt(x)));
644 fprintf(fp, "CPU acceleration: %s\n", GMX_CPU_ACCELERATION_STRING);
646 fprintf(fp, "FFT library: %s\n", gmx_fft_get_version_info());
647 #ifdef GMX_LARGEFILES
648 fprintf(fp, "Large file support: enabled\n");
650 fprintf(fp, "Large file support: disabled\n");
653 fprintf(fp, "RDTSCP usage: enabled\n");
655 fprintf(fp, "RDTSCP usage: disabled\n");
658 fprintf(fp, "Built on: %s\n", BUILD_TIME);
659 fprintf(fp, "Built by: %s\n", BUILD_USER);
660 fprintf(fp, "Build OS/arch: %s\n", BUILD_HOST);
661 fprintf(fp, "Build CPU vendor: %s\n", BUILD_CPU_VENDOR);
662 fprintf(fp, "Build CPU brand: %s\n", BUILD_CPU_BRAND);
663 fprintf(fp, "Build CPU family: %d Model: %d Stepping: %d\n",
664 BUILD_CPU_FAMILY, BUILD_CPU_MODEL, BUILD_CPU_STEPPING);
665 /* TODO: The below strings can be quite long, so it would be nice to wrap
666 * them. Can wait for later, as the master branch has ready code to do all
668 fprintf(fp, "Build CPU features: %s\n", BUILD_CPU_FEATURES);
669 fprintf(fp, "C compiler: %s\n", BUILD_C_COMPILER);
670 fprintf(fp, "C compiler flags: %s\n", BUILD_CFLAGS);
671 fprintf(fp, "C++ compiler: %s\n", BUILD_CXX_COMPILER);
672 fprintf(fp, "C++ compiler flags: %s\n", BUILD_CXXFLAGS);
674 /* MKL might be used for LAPACK/BLAS even if FFTs use FFTW, so keep it separate */
675 fprintf(fp, "Linked with Intel MKL version %d.%d.%d.\n",
676 __INTEL_MKL__, __INTEL_MKL_MINOR__, __INTEL_MKL_UPDATE__);
679 gmx_print_version_info_gpu(fp);
686 void printBinaryInformation(FILE *fp, const ProgramInfo &programInfo)
688 const char *precisionString = "";
690 precisionString = " (double precision)";
692 const std::string &name = programInfo.programName();
693 fprintf(fp, "GROMACS: %s, %s%s\n", name.c_str(),
694 GromacsVersion(), precisionString);
695 fprintf(fp, "Executable: %s\n", programInfo.programNameWithPath().c_str());
696 fprintf(fp, "Command line:\n %s\n", programInfo.commandLine().c_str());