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"
63 #include "buildinfo.h"
65 static gmx_bool be_cool(void)
67 /* Yes, it is bad to check the environment variable every call,
68 * but we dont call this routine often, and it avoids using
69 * a mutex for locking the variable...
71 #ifdef GMX_COOL_QUOTES
72 return (getenv("GMX_NO_QUOTES") == NULL);
79 static void space(FILE *out, int n)
81 fprintf(out, "%*s", n, "");
84 static void sp_print(FILE *out, const char *s)
89 space(out, (80-slen)/2);
90 fprintf(out, "%s\n", s);
93 static void ster_print(FILE *out, const char *s)
98 snprintf(buf, 128, ":-) %s (-:", s);
100 space(out, (80-slen)/2);
101 fprintf(out, "%s\n", buf);
105 static void pukeit(const char *db, const char *defstring, char *retstring,
106 int retsize, int *cqnum)
113 if (be_cool() && ((fp = low_libopen(db, FALSE)) != NULL))
115 nhlp = fget_lines(fp, &help);
116 /* for libraries we can use the low-level close routines */
119 *cqnum = nhlp*rando(&seed);
120 if (strlen(help[*cqnum]) >= STRLEN)
122 help[*cqnum][STRLEN-1] = '\0';
124 strncpy(retstring, help[*cqnum], retsize);
125 for (i = 0; (i < nhlp); i++)
133 strncpy(retstring, defstring, retsize);
137 void bromacs(char *retstring, int retsize)
141 pukeit("bromacs.dat",
142 "Groningen Machine for Chemical Simulation",
143 retstring, retsize, &dum);
146 void cool_quote(char *retstring, int retsize, int *cqnum)
161 /* protect audience from explicit lyrics */
162 snew(tmpstr, retsize+1);
163 pukeit("gurgle.dat", "Thanx for Using GROMACS - Have a Nice Day",
164 tmpstr, retsize-2, p);
166 if ((ptr = strchr(tmpstr, '_')) != NULL)
170 sprintf(retstring, "\"%s\" %s", tmpstr, ptr);
174 strcpy(retstring, tmpstr);
179 void CopyRight(FILE *out, const char *szProgram)
181 static const char * CopyrightText[] = {
182 "Written by Emile Apol, Rossen Apostolov, Herman J.C. Berendsen,",
183 "Aldert van Buuren, Pär Bjelkmar, Rudi van Drunen, Anton Feenstra, ",
184 "Gerrit Groenhof, Peter Kasson, Per Larsson, Pieter Meulenhoff, ",
185 "Teemu Murtola, Szilard Pall, Sander Pronk, Roland Schulz, ",
186 "Michael Shirts, Alfons Sijbers, Peter Tieleman,\n",
187 "Berk Hess, David van der Spoel, and Erik Lindahl.\n",
188 "Copyright (c) 1991-2000, University of Groningen, The Netherlands.",
189 "Copyright (c) 2001-2010, The GROMACS development team at",
190 "Uppsala University & The Royal Institute of Technology, Sweden.",
191 "check out http://www.gromacs.org for more information.\n"
194 static const char * LicenseText[] = {
195 "This program is free software; you can redistribute it and/or",
196 "modify it under the terms of the GNU Lesser General Public License",
197 "as published by the Free Software Foundation; either version 2.1",
198 "of the License, or (at your option) any later version."
201 /* Dont change szProgram arbitrarily - it must be argv[0], i.e. the
202 * name of a file. Otherwise, we won't be able to find the library dir.
204 #define NCR (int)asize(CopyrightText)
205 /* TODO: Is this exception still needed? */
207 #define NLICENSE 0 /*FAH has an exception permission from LGPL to allow digital signatures in Gromacs*/
209 #define NLICENSE (int)asize(LicenseText)
212 char buf[256], tmpstr[1024];
216 set_program_name("Gromacs");
218 set_program_name(szProgram);
221 ster_print(out, "G R O M A C S");
224 bromacs(tmpstr, 1023);
225 sp_print(out, tmpstr);
228 ster_print(out, GromacsVersion());
231 /* fprintf(out,"\n");*/
233 /* sp_print(out,"PLEASE NOTE: THIS IS A BETA VERSION\n");
235 fprintf(out,"\n"); */
237 for (i = 0; (i < NCR); i++)
239 sp_print(out, CopyrightText[i]);
241 for (i = 0; (i < NLICENSE); i++)
243 sp_print(out, LicenseText[i]);
248 snprintf(buf, 256, "%s", Program());
250 strcat(buf, " (double precision)");
252 ster_print(out, buf);
262 /* protect the audience from suggestive discussions */
263 cool_quote(cq, 1023, &cqnum);
267 fprintf(fp, "\ngcq#%d: %s\n\n", cqnum, cq);
271 fprintf(fp, "\n%s\n\n", cq);
284 void please_cite(FILE *fp, const char *key)
286 static const t_citerec citedb[] = {
288 "M. P. Allen and D. J. Tildesley",
289 "Computer simulation of liquids",
290 "Oxford Science Publications",
293 "H. J. C. Berendsen, D. van der Spoel and R. van Drunen",
294 "GROMACS: A message-passing parallel molecular dynamics implementation",
298 "H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak",
299 "Molecular dynamics with coupling to an external bath",
301 81, 1984, "3684-3690" },
303 "J. P. Ryckaert and G. Ciccotti and H. J. C. Berendsen",
304 "Numerical Integration of the Cartesian Equations of Motion of a System with Constraints; Molecular Dynamics of n-Alkanes",
306 23, 1977, "327-341" },
308 "S. Miyamoto and P. A. Kollman",
309 "SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models",
311 13, 1992, "952-962" },
313 "D. T. Cromer & J. B. Mann",
314 "X-ray scattering factors computed from numerical Hartree-Fock wave functions",
318 "E. Barth and K. Kuczera and B. Leimkuhler and R. D. Skeel",
319 "Algorithms for Constrained Molecular Dynamics",
321 16, 1995, "1192-1209" },
323 "U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen ",
324 "A smooth particle mesh Ewald method",
326 103, 1995, "8577-8592" },
328 "A. E. Torda and R. M. Scheek and W. F. van Gunsteren",
329 "Time-dependent distance restraints in molecular dynamics simulations",
331 157, 1989, "289-294" },
333 "I. G. Tironi and R. Sperb and P. E. Smith and W. F. van Gunsteren",
334 "Generalized reaction field method for molecular dynamics simulations",
336 102, 1995, "5451-5459" },
338 "B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije",
339 "LINCS: A Linear Constraint Solver for molecular simulations",
341 18, 1997, "1463-1472" },
344 "P-LINCS: A Parallel Linear Constraint Solver for molecular simulation",
345 "J. Chem. Theory Comput.",
346 4, 2008, "116-122" },
348 "B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl",
349 "GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation",
350 "J. Chem. Theory Comput.",
351 4, 2008, "435-447" },
353 "J. S. Hub, B. L. de Groot and D. van der Spoel",
354 "g_wham - A free weighted histogram analysis implementation including robust error and autocorrelation estimates",
355 "J. Chem. Theory Comput.",
356 6, 2010, "3713-3720"},
358 "Y. In-Chul and M. L. Berkowitz",
359 "Ewald summation for systems with slab geometry",
361 111, 1999, "3155-3162" },
363 "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",
364 "Prediction of Protein Conformational Freedom From Distance Constrains",
366 29, 1997, "240-251" },
368 "D. van der Spoel and P. J. van Maaren and H. J. C. Berendsen",
369 "A systematic study of water models for molecular simulation. Derivation of models optimized for use with a reaction-field.",
371 108, 1998, "10220-10230" },
373 "D. S. Wishart and A. M. Nip",
374 "Protein Chemical Shift Analysis: A Practical Guide",
375 "Biochem. Cell Biol.",
376 76, 1998, "153-163" },
378 "V. N. Maiorov and G. M. Crippen",
379 "Size-Independent Comparison of Protein Three-Dimensional Structures",
380 "PROTEINS: Struct. Funct. Gen.",
381 22, 1995, "273-283" },
383 "K. A. Feenstra and B. Hess and H. J. C. Berendsen",
384 "Improving Efficiency of Large Time-scale Molecular Dynamics Simulations of Hydrogen-rich Systems",
386 20, 1999, "786-798" },
388 "N. Timneanu and C. Caleman and J. Hajdu and D. van der Spoel",
389 "Auger Electron Cascades in Water and Ice",
391 299, 2004, "277-283" },
393 "T. A. Pascal and S. T. Lin and W. A. Goddard III",
394 "Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics",
395 "Phys. Chem. Chem. Phys.",
396 13, 2011, "169-181" },
398 "C. Caleman and P. J. van Maaren and M. Hong and J. S. Hub and L. T. da Costa and D. van der Spoel",
399 "Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant",
400 "J. Chem. Theo. Comp.",
403 "E. Lindahl and B. Hess and D. van der Spoel",
404 "GROMACS 3.0: A package for molecular simulation and trajectory analysis",
406 7, 2001, "306-317" },
408 "J. Wang and W. Wang and S. Huo and M. Lee and P. A. Kollman",
409 "Solvation model based on weighted solvent accessible surface area",
411 105, 2001, "5055-5067" },
413 "D. Eisenberg and A. D. McLachlan",
414 "Solvation energy in protein folding and binding",
416 319, 1986, "199-203" },
419 "van der Waals Volumes and Radii",
421 68, 1964, "441-451" },
423 "Frank Eisenhaber and Philip Lijnzaad and Patrick Argos and Chris Sander and Michael Scharf",
424 "The Double Cube Lattice Method: Efficient Approaches to Numerical Integration of Surface Area and Volume and to Dot Surface Contouring of Molecular Assemblies",
426 16, 1995, "273-284" },
428 "B. Hess, H. Saint-Martin and H.J.C. Berendsen",
429 "Flexible constraints: an adiabatic treatment of quantum degrees of freedom, with application to the flexible and polarizable MCDHO model for water",
431 116, 2002, "9602-9610" },
433 "Csaba Hetenyi and David van der Spoel",
434 "Efficient docking of peptides to proteins without prior knowledge of the binding site.",
436 11, 2002, "1729-1737" },
438 "B. Hess and R.M. Scheek",
439 "Orientation restraints in molecular dynamics simulations using time and ensemble averaging",
441 164, 2003, "19-27" },
443 "A. K. Rappe and W. A. Goddard III",
444 "Charge Equillibration for Molecular Dynamics Simulations",
446 95, 1991, "3358-3363" },
448 "Y. Mu, P. H. Nguyen and G. Stock",
449 "Energy landscape of a small peptide revelaed by dihedral angle principal component analysis",
450 "Prot. Struct. Funct. Bioinf.",
453 "T. Okabe and M. Kawata and Y. Okamoto and M. Mikami",
454 "Replica-exchange {M}onte {C}arlo method for the isobaric-isothermal ensemble",
456 335, 2001, "435-439" },
458 "K. Hukushima and K. Nemoto",
459 "Exchange Monte Carlo Method and Application to Spin Glass Simulations",
460 "J. Phys. Soc. Jpn.",
461 65, 1996, "1604-1608" },
464 "Dipolar Relaxation and Nuclear Overhauser effects in nonrigid molecules: The effect of fluctuating internuclear distances",
466 72, 1980, "6035-6043" },
468 "P. Bultinck and W. Langenaeker and P. Lahorte and F. De Proft and P. Geerlings and M. Waroquier and J. P. Tollenaere",
469 "The electronegativity equalization method I: Parametrization and validation for atomic charge calculations",
471 106, 2002, "7887-7894" },
473 "Q. Y. Yang and K. A. Sharp",
474 "Atomic charge parameters for the finite difference Poisson-Boltzmann method using electronegativity neutralization",
475 "J. Chem. Theory Comput.",
476 2, 2006, "1152-1167" },
478 "D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen",
479 "GROMACS: Fast, Flexible and Free",
481 26, 2005, "1701-1719" },
483 "D. van der Spoel, P. J. van Maaren, P. Larsson and N. Timneanu",
484 "Thermodynamics of hydrogen bonding in hydrophilic and hydrophobic media",
486 110, 2006, "4393-4398" },
488 "D. van der Spoel and M. M. Seibert",
489 "Protein folding kinetics and thermodynamics from atomistic simulations",
490 "Phys. Rev. Letters",
491 96, 2006, "238102" },
494 "Transverse-current autocorrelation-function calculations of the shear viscosity for molecular liquids",
496 49, 1994, "359-366" },
498 "G. Bussi, D. Donadio and M. Parrinello",
499 "Canonical sampling through velocity rescaling",
501 126, 2007, "014101" },
503 "J. S. Hub and B. L. de Groot",
504 "Does CO2 permeate through Aquaporin-1?",
506 91, 2006, "842-848" },
508 "J. S. Hub and B. L. de Groot",
509 "Mechanism of selectivity in aquaporins and aquaglyceroporins",
511 105, 2008, "1198-1203" },
513 "M. S. Friedrichs, P. Eastman, V. Vaidyanathan, M. Houston, S. LeGrand, A. L. Beberg, D. L. Ensign, C. M. Bruns, and V. S. Pande",
514 "Accelerating Molecular Dynamic Simulation on Graphics Processing Units",
516 30, 2009, "864-872" },
518 "O. Engin, A. Villa, M. Sayar and B. Hess",
519 "Driving Forces for Adsorption of Amphiphilic Peptides to Air-Water Interface",
521 114, 2010, "11093" },
523 "S. Fritsch, C. Junghans and K. Kremer",
524 "Adaptive molecular simulation study on structure formation of toluene around C60 using Gromacs",
525 "J. Chem. Theo. Comp.",
528 "C. Junghans and S. Poblete",
529 "A reference implementation of the adaptive resolution scheme in ESPResSo",
533 "H. Wang, F. Dommert, C.Holm",
534 "Optimizing working parameters of the smooth particle mesh Ewald algorithm in terms of accuracy and efficiency",
536 133, 2010, "034117" },
538 "Y. Sugita, Y. Okamoto",
539 "Replica-exchange molecular dynamics method for protein folding",
541 314, 1999, "141-151" },
543 "C. Kutzner and J. Czub and H. Grubmuller",
544 "Keep it Flexible: Driving Macromolecular Rotary Motions in Atomistic Simulations with GROMACS",
545 "J. Chem. Theory Comput.",
546 7, 2011, "1381-1393" },
548 "M. Hoefling, N. Lima, D. Haenni, C.A.M. Seidel, B. Schuler, H. Grubmuller",
549 "Structural Heterogeneity and Quantitative FRET Efficiency Distributions of Polyprolines through a Hybrid Atomistic Simulation and Monte Carlo Approach",
553 "R. W. Hockney and J. W. Eastwood",
554 "Computer simulation using particles",
558 "V. Ballenegger, J.J. Cerda, and C. Holm",
559 "How to Convert SPME to P3M: Influence Functions and Error Estimates",
560 "J. Chem. Theory Comput.",
561 8, 2012, "936-947" },
563 "Garmay Yu, Shvetsov A, Karelov D, Lebedev D, Radulescu A, Petukhov M, Isaev-Ivanov V",
564 "Correlated motion of protein subdomains and large-scale conformational flexibility of RecA protein filament",
565 "Journal of Physics: Conference Series",
566 340, 2012, "012094" }
568 #define NSTR (int)asize(citedb)
573 #define LINE_WIDTH 79
580 for (index = 0; (index < NSTR) && (strcmp(citedb[index].key, key) != 0); index++)
585 fprintf(fp, "\n++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++\n");
588 /* Insert newlines */
589 author = wrap_lines(citedb[index].author, LINE_WIDTH, 0, FALSE);
590 title = wrap_lines(citedb[index].title, LINE_WIDTH, 0, FALSE);
591 fprintf(fp, "%s\n%s\n%s %d (%d) pp. %s\n",
592 author, title, citedb[index].journal,
593 citedb[index].volume, citedb[index].year,
594 citedb[index].pages);
600 fprintf(fp, "Entry %s not found in citation database\n", key);
602 fprintf(fp, "-------- -------- --- Thank You --- -------- --------\n\n");
606 #ifdef GMX_GIT_VERSION_INFO
607 /* Version information generated at compile time. */
608 #include "gromacs/utility/gitversion.h"
610 /* Fall back to statically defined version. */
611 static const char _gmx_ver_string[] = "VERSION " VERSION;
614 const char *GromacsVersion()
616 return _gmx_ver_string;
619 void gmx_print_version_info_gpu(FILE *fp);
621 void gmx_print_version_info(FILE *fp)
623 fprintf(fp, "Gromacs version: %s\n", _gmx_ver_string);
624 #ifdef GMX_GIT_VERSION_INFO
625 fprintf(fp, "GIT SHA1 hash: %s\n", _gmx_full_git_hash);
626 /* Only print out the branch information if present.
627 * The generating script checks whether the branch point actually
628 * coincides with the hash reported above, and produces an empty string
630 if (_gmx_central_base_hash[0] != 0)
632 fprintf(fp, "Branched from: %s\n", _gmx_central_base_hash);
637 fprintf(fp, "Precision: double\n");
639 fprintf(fp, "Precision: single\n");
641 fprintf(fp, "Memory model: %lu bit\n", 8*sizeof(void *));
643 #ifdef GMX_THREAD_MPI
644 fprintf(fp, "MPI library: thread_mpi\n");
645 #elif defined(GMX_MPI)
646 fprintf(fp, "MPI library: MPI\n");
648 fprintf(fp, "MPI library: none\n");
651 fprintf(fp, "OpenMP support: enabled\n");
653 fprintf(fp, "OpenMP support: disabled\n");
656 fprintf(fp, "GPU support: enabled\n");
658 fprintf(fp, "GPU support: disabled\n");
660 /* A preprocessor trick to avoid duplicating logic from vec.h */
661 #define gmx_stringify2(x) #x
662 #define gmx_stringify(x) gmx_stringify2(x)
663 fprintf(fp, "invsqrt routine: %s\n", gmx_stringify(gmx_invsqrt(x)));
664 fprintf(fp, "CPU acceleration: %s\n", GMX_CPU_ACCELERATION_STRING);
666 fprintf(fp, "FFT library: %s\n", gmx_fft_get_version_info());
667 #ifdef GMX_LARGEFILES
668 fprintf(fp, "Large file support: enabled\n");
670 fprintf(fp, "Large file support: disabled\n");
673 fprintf(fp, "RDTSCP usage: enabled\n");
675 fprintf(fp, "RDTSCP usage: disabled\n");
678 fprintf(fp, "Built on: %s\n", BUILD_TIME);
679 fprintf(fp, "Built by: %s\n", BUILD_USER);
680 fprintf(fp, "Build OS/arch: %s\n", BUILD_HOST);
681 fprintf(fp, "Build CPU vendor: %s\n", BUILD_CPU_VENDOR);
682 fprintf(fp, "Build CPU brand: %s\n", BUILD_CPU_BRAND);
683 fprintf(fp, "Build CPU family: %d Model: %d Stepping: %d\n",
684 BUILD_CPU_FAMILY, BUILD_CPU_MODEL, BUILD_CPU_STEPPING);
685 /* TODO: The below strings can be quite long, so it would be nice to wrap
686 * them. Can wait for later, as the master branch has ready code to do all
688 fprintf(fp, "Build CPU features: %s\n", BUILD_CPU_FEATURES);
689 fprintf(fp, "C compiler: %s\n", BUILD_C_COMPILER);
690 fprintf(fp, "C compiler flags: %s\n", BUILD_CFLAGS);
691 fprintf(fp, "C++ compiler: %s\n", BUILD_CXX_COMPILER);
692 fprintf(fp, "C++ compiler flags: %s\n", BUILD_CXXFLAGS);
694 /* MKL might be used for LAPACK/BLAS even if FFTs use FFTW, so keep it separate */
695 fprintf(fp, "Linked with Intel MKL version %d.%d.%d.\n",
696 __INTEL_MKL__, __INTEL_MKL_MINOR__, __INTEL_MKL_UPDATE__);
699 gmx_print_version_info_gpu(fp);