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 * check out http://www.gromacs.org for more information.
7 * Copyright (c) 2012,2013, by the GROMACS development team, led by
8 * David van der Spoel, Berk Hess, Erik Lindahl, and including many
9 * others, as listed in the AUTHORS file in the top-level source
10 * directory and at http://www.gromacs.org.
12 * GROMACS is free software; you can redistribute it and/or
13 * modify it under the terms of the GNU Lesser General Public License
14 * as published by the Free Software Foundation; either version 2.1
15 * of the License, or (at your option) any later version.
17 * GROMACS is distributed in the hope that it will be useful,
18 * but WITHOUT ANY WARRANTY; without even the implied warranty of
19 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
20 * Lesser General Public License for more details.
22 * You should have received a copy of the GNU Lesser General Public
23 * License along with GROMACS; if not, see
24 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
25 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
27 * If you want to redistribute modifications to GROMACS, please
28 * consider that scientific software is very special. Version
29 * control is crucial - bugs must be traceable. We will be happy to
30 * consider code for inclusion in the official distribution, but
31 * derived work must not be called official GROMACS. Details are found
32 * in the README & COPYING files - if they are missing, get the
33 * official version at http://www.gromacs.org.
35 * To help us fund GROMACS development, we humbly ask that you cite
36 * the research papers on the package. Check out http://www.gromacs.org.
43 #include <thread_mpi.h>
53 /* This file is completely threadsafe - keep it that way! */
68 #include "buildinfo.h"
69 #include "gmx_cpuid.h"
71 static void pr_two(FILE *out, int c, int i)
75 fprintf(out, "%c0%1d", c, i);
79 fprintf(out, "%c%2d", c, i);
83 void pr_difftime(FILE *out, double dt)
85 int ndays, nhours, nmins, nsecs;
86 gmx_bool bPrint, bPrinted;
89 dt = dt-24*3600*ndays;
99 fprintf(out, "%d", ndays);
101 bPrint = bPrint || (nhours > 0);
106 pr_two(out, 'd', nhours);
110 fprintf(out, "%d", nhours);
113 bPrinted = bPrinted || bPrint;
114 bPrint = bPrint || (nmins > 0);
119 pr_two(out, 'h', nmins);
123 fprintf(out, "%d", nmins);
126 bPrinted = bPrinted || bPrint;
129 pr_two(out, ':', nsecs);
133 fprintf(out, "%ds", nsecs);
139 gmx_bool be_cool(void)
141 /* Yes, it is bad to check the environment variable every call,
142 * but we dont call this routine often, and it avoids using
143 * a mutex for locking the variable...
145 #ifdef GMX_COOL_QUOTES
146 return (getenv("GMX_NO_QUOTES") == NULL);
153 void space(FILE *out, int n)
155 fprintf(out, "%*s", n, "");
163 for (i = 0; i < len; i++)
169 static void sp_print(FILE *out, const char *s)
174 space(out, (80-slen)/2);
175 fprintf(out, "%s\n", s);
178 static void ster_print(FILE *out, const char *s)
183 snprintf(buf, 128, ":-) %s (-:", s);
185 space(out, (80-slen)/2);
186 fprintf(out, "%s\n", buf);
190 static void pukeit(const char *db, const char *defstring, char *retstring,
191 int retsize, int *cqnum)
198 if (be_cool() && ((fp = low_libopen(db, FALSE)) != NULL))
200 nhlp = fget_lines(fp, &help);
201 /* for libraries we can use the low-level close routines */
204 *cqnum = nhlp*rando(&seed);
205 if (strlen(help[*cqnum]) >= STRLEN)
207 help[*cqnum][STRLEN-1] = '\0';
209 strncpy(retstring, help[*cqnum], retsize);
211 for (i = 0; (i < nhlp); i++)
219 strncpy(retstring, defstring, retsize);
223 void bromacs(char *retstring, int retsize)
227 pukeit("bromacs.dat",
228 "Groningen Machine for Chemical Simulation",
229 retstring, retsize, &dum);
232 void cool_quote(char *retstring, int retsize, int *cqnum)
247 /* protect audience from explicit lyrics */
248 snew(tmpstr, retsize+1);
249 pukeit("gurgle.dat", "Thanx for Using GROMACS - Have a Nice Day",
250 tmpstr, retsize-2, p);
252 if ((ptr = strchr(tmpstr, '_')) != NULL)
256 sprintf(retstring, "\"%s\" %s", tmpstr, ptr);
260 strcpy(retstring, tmpstr);
265 void CopyRight(FILE *out, const char *szProgram)
267 /* Dont change szProgram arbitrarily - it must be argv[0], i.e. the
268 * name of a file. Otherwise, we won't be able to find the library dir.
270 #define NCR (int)asize(CopyrightText)
271 /* TODO: Is this exception still needed? */
273 #define NLICENSE 0 /*FAH has an exception permission from GPL to allow digital signatures in Gromacs*/
275 #define NLICENSE (int)asize(LicenseText)
278 char buf[256], tmpstr[1024];
282 set_program_name("Gromacs");
284 set_program_name(szProgram);
287 ster_print(out, "G R O M A C S");
290 bromacs(tmpstr, 1023);
291 sp_print(out, tmpstr);
294 ster_print(out, GromacsVersion());
297 /* fprintf(out,"\n");*/
299 /* sp_print(out,"PLEASE NOTE: THIS IS A BETA VERSION\n");
301 fprintf(out,"\n"); */
303 for (i = 0; (i < NCR); i++)
305 sp_print(out, CopyrightText[i]);
307 for (i = 0; (i < NLICENSE); i++)
309 sp_print(out, LicenseText[i]);
314 snprintf(buf, 256, "%s", Program());
316 strcat(buf, " (double precision)");
318 ster_print(out, buf);
328 /* protect the audience from suggestive discussions */
329 cool_quote(cq, 1023, &cqnum);
333 fprintf(fp, "\ngcq#%d: %s\n\n", cqnum, cq);
337 fprintf(fp, "\n%s\n\n", cq);
350 void please_cite(FILE *fp, const char *key)
352 static const t_citerec citedb[] = {
354 "M. P. Allen and D. J. Tildesley",
355 "Computer simulation of liquids",
356 "Oxford Science Publications",
359 "H. J. C. Berendsen, D. van der Spoel and R. van Drunen",
360 "GROMACS: A message-passing parallel molecular dynamics implementation",
364 "H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak",
365 "Molecular dynamics with coupling to an external bath",
367 81, 1984, "3684-3690" },
369 "J. P. Ryckaert and G. Ciccotti and H. J. C. Berendsen",
370 "Numerical Integration of the Cartesian Equations of Motion of a System with Constraints; Molecular Dynamics of n-Alkanes",
372 23, 1977, "327-341" },
374 "S. Miyamoto and P. A. Kollman",
375 "SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models",
377 13, 1992, "952-962" },
379 "D. T. Cromer & J. B. Mann",
380 "X-ray scattering factors computed from numerical Hartree-Fock wave functions",
384 "E. Barth and K. Kuczera and B. Leimkuhler and R. D. Skeel",
385 "Algorithms for Constrained Molecular Dynamics",
387 16, 1995, "1192-1209" },
389 "U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen ",
390 "A smooth particle mesh Ewald method",
392 103, 1995, "8577-8592" },
394 "A. E. Torda and R. M. Scheek and W. F. van Gunsteren",
395 "Time-dependent distance restraints in molecular dynamics simulations",
397 157, 1989, "289-294" },
399 "I. G. Tironi and R. Sperb and P. E. Smith and W. F. van Gunsteren",
400 "Generalized reaction field method for molecular dynamics simulations",
402 102, 1995, "5451-5459" },
404 "B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije",
405 "LINCS: A Linear Constraint Solver for molecular simulations",
407 18, 1997, "1463-1472" },
410 "P-LINCS: A Parallel Linear Constraint Solver for molecular simulation",
411 "J. Chem. Theory Comput.",
412 4, 2008, "116-122" },
414 "B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl",
415 "GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation",
416 "J. Chem. Theory Comput.",
417 4, 2008, "435-447" },
419 "J. S. Hub, B. L. de Groot and D. van der Spoel",
420 "g_wham - A free weighted histogram analysis implementation including robust error and autocorrelation estimates",
421 "J. Chem. Theory Comput.",
422 6, 2010, "3713-3720"},
424 "Y. In-Chul and M. L. Berkowitz",
425 "Ewald summation for systems with slab geometry",
427 111, 1999, "3155-3162" },
429 "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",
430 "Prediction of Protein Conformational Freedom From Distance Constrains",
432 29, 1997, "240-251" },
434 "D. van der Spoel and P. J. van Maaren and H. J. C. Berendsen",
435 "A systematic study of water models for molecular simulation. Derivation of models optimized for use with a reaction-field.",
437 108, 1998, "10220-10230" },
439 "D. S. Wishart and A. M. Nip",
440 "Protein Chemical Shift Analysis: A Practical Guide",
441 "Biochem. Cell Biol.",
442 76, 1998, "153-163" },
444 "V. N. Maiorov and G. M. Crippen",
445 "Size-Independent Comparison of Protein Three-Dimensional Structures",
446 "PROTEINS: Struct. Funct. Gen.",
447 22, 1995, "273-283" },
449 "K. A. Feenstra and B. Hess and H. J. C. Berendsen",
450 "Improving Efficiency of Large Time-scale Molecular Dynamics Simulations of Hydrogen-rich Systems",
452 20, 1999, "786-798" },
454 "N. Timneanu and C. Caleman and J. Hajdu and D. van der Spoel",
455 "Auger Electron Cascades in Water and Ice",
457 299, 2004, "277-283" },
459 "T. A. Pascal and S. T. Lin and W. A. Goddard III",
460 "Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics",
461 "Phys. Chem. Chem. Phys.",
462 13, 2011, "169-181" },
464 "C. Caleman and P. J. van Maaren and M. Hong and J. S. Hub and L. T. da Costa and D. van der Spoel",
465 "Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant",
466 "J. Chem. Theo. Comp.",
469 "E. Lindahl and B. Hess and D. van der Spoel",
470 "GROMACS 3.0: A package for molecular simulation and trajectory analysis",
472 7, 2001, "306-317" },
474 "J. Wang and W. Wang and S. Huo and M. Lee and P. A. Kollman",
475 "Solvation model based on weighted solvent accessible surface area",
477 105, 2001, "5055-5067" },
479 "D. Eisenberg and A. D. McLachlan",
480 "Solvation energy in protein folding and binding",
482 319, 1986, "199-203" },
484 "Frank Eisenhaber and Philip Lijnzaad and Patrick Argos and Chris Sander and Michael Scharf",
485 "The Double Cube Lattice Method: Efficient Approaches to Numerical Integration of Surface Area and Volume and to Dot Surface Contouring of Molecular Assemblies",
487 16, 1995, "273-284" },
489 "B. Hess, H. Saint-Martin and H.J.C. Berendsen",
490 "Flexible constraints: an adiabatic treatment of quantum degrees of freedom, with application to the flexible and polarizable MCDHO model for water",
492 116, 2002, "9602-9610" },
494 "Csaba Hetenyi and David van der Spoel",
495 "Efficient docking of peptides to proteins without prior knowledge of the binding site.",
497 11, 2002, "1729-1737" },
499 "B. Hess and R.M. Scheek",
500 "Orientation restraints in molecular dynamics simulations using time and ensemble averaging",
502 164, 2003, "19-27" },
504 "A. K. Rappe and W. A. Goddard III",
505 "Charge Equillibration for Molecular Dynamics Simulations",
507 95, 1991, "3358-3363" },
509 "Y. Mu, P. H. Nguyen and G. Stock",
510 "Energy landscape of a small peptide revelaed by dihedral angle principal component analysis",
511 "Prot. Struct. Funct. Bioinf.",
514 "T. Okabe and M. Kawata and Y. Okamoto and M. Mikami",
515 "Replica-exchange {M}onte {C}arlo method for the isobaric-isothermal ensemble",
517 335, 2001, "435-439" },
519 "K. Hukushima and K. Nemoto",
520 "Exchange Monte Carlo Method and Application to Spin Glass Simulations",
521 "J. Phys. Soc. Jpn.",
522 65, 1996, "1604-1608" },
525 "Dipolar Relaxation and Nuclear Overhauser effects in nonrigid molecules: The effect of fluctuating internuclear distances",
527 72, 1980, "6035-6043" },
529 "P. Bultinck and W. Langenaeker and P. Lahorte and F. De Proft and P. Geerlings and M. Waroquier and J. P. Tollenaere",
530 "The electronegativity equalization method I: Parametrization and validation for atomic charge calculations",
532 106, 2002, "7887-7894" },
534 "Q. Y. Yang and K. A. Sharp",
535 "Atomic charge parameters for the finite difference Poisson-Boltzmann method using electronegativity neutralization",
536 "J. Chem. Theory Comput.",
537 2, 2006, "1152-1167" },
539 "D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen",
540 "GROMACS: Fast, Flexible and Free",
542 26, 2005, "1701-1719" },
544 "D. van der Spoel, P. J. van Maaren, P. Larsson and N. Timneanu",
545 "Thermodynamics of hydrogen bonding in hydrophilic and hydrophobic media",
547 110, 2006, "4393-4398" },
549 "D. van der Spoel and M. M. Seibert",
550 "Protein folding kinetics and thermodynamics from atomistic simulations",
551 "Phys. Rev. Letters",
552 96, 2006, "238102" },
555 "Transverse-current autocorrelation-function calculations of the shear viscosity for molecular liquids",
557 49, 1994, "359-366" },
559 "G. Bussi, D. Donadio and M. Parrinello",
560 "Canonical sampling through velocity rescaling",
562 126, 2007, "014101" },
564 "J. S. Hub and B. L. de Groot",
565 "Does CO2 permeate through Aquaporin-1?",
567 91, 2006, "842-848" },
569 "J. S. Hub and B. L. de Groot",
570 "Mechanism of selectivity in aquaporins and aquaglyceroporins",
572 105, 2008, "1198-1203" },
574 "M. S. Friedrichs, P. Eastman, V. Vaidyanathan, M. Houston, S. LeGrand, A. L. Beberg, D. L. Ensign, C. M. Bruns, and V. S. Pande",
575 "Accelerating Molecular Dynamic Simulation on Graphics Processing Units",
577 30, 2009, "864-872" },
579 "O. Engin, A. Villa, M. Sayar and B. Hess",
580 "Driving Forces for Adsorption of Amphiphilic Peptides to Air-Water Interface",
582 114, 2010, "11093" },
584 "S. Fritsch, C. Junghans and K. Kremer",
585 "Adaptive molecular simulation study on structure formation of toluene around C60 using Gromacs",
586 "J. Chem. Theo. Comp.",
589 "C. Junghans and S. Poblete",
590 "A reference implementation of the adaptive resolution scheme in ESPResSo",
594 "H. Wang, F. Dommert, C.Holm",
595 "Optimizing working parameters of the smooth particle mesh Ewald algorithm in terms of accuracy and efficiency",
597 133, 2010, "034117" },
599 "Y. Sugita, Y. Okamoto",
600 "Replica-exchange molecular dynamics method for protein folding",
602 314, 1999, "141-151" },
604 "C. Kutzner and J. Czub and H. Grubmuller",
605 "Keep it Flexible: Driving Macromolecular Rotary Motions in Atomistic Simulations with GROMACS",
606 "J. Chem. Theory Comput.",
607 7, 2011, "1381-1393" },
609 "M. Hoefling, N. Lima, D. Haenni, C.A.M. Seidel, B. Schuler, H. Grubmuller",
610 "Structural Heterogeneity and Quantitative FRET Efficiency Distributions of Polyprolines through a Hybrid Atomistic Simulation and Monte Carlo Approach",
614 "R. W. Hockney and J. W. Eastwood",
615 "Computer simulation using particles",
619 "V. Ballenegger, J.J. Cerda, and C. Holm",
620 "How to Convert SPME to P3M: Influence Functions and Error Estimates",
621 "J. Chem. Theory Comput.",
622 8, 2012, "936-947" },
624 "Garmay Yu, Shvetsov A, Karelov D, Lebedev D, Radulescu A, Petukhov M, Isaev-Ivanov V",
625 "Correlated motion of protein subdomains and large-scale conformational flexibility of RecA protein filament",
626 "Journal of Physics: Conference Series",
627 340, 2012, "012094" }
629 #define NSTR (int)asize(citedb)
634 #define LINE_WIDTH 79
641 for (index = 0; (index < NSTR) && (strcmp(citedb[index].key, key) != 0); index++)
646 fprintf(fp, "\n++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++\n");
649 /* Insert newlines */
650 author = wrap_lines(citedb[index].author, LINE_WIDTH, 0, FALSE);
651 title = wrap_lines(citedb[index].title, LINE_WIDTH, 0, FALSE);
652 fprintf(fp, "%s\n%s\n%s %d (%d) pp. %s\n",
653 author, title, citedb[index].journal,
654 citedb[index].volume, citedb[index].year,
655 citedb[index].pages);
661 fprintf(fp, "Entry %s not found in citation database\n", key);
663 fprintf(fp, "-------- -------- --- Thank You --- -------- --------\n\n");
668 /* Version information generated at compile time. */
671 /* Fall back to statically defined version. */
672 static const char _gmx_ver_string[] = "VERSION " VERSION;
675 const char *GromacsVersion()
677 return _gmx_ver_string;
680 void gmx_print_version_info_gpu(FILE *fp);
682 void gmx_print_version_info(FILE *fp)
684 fprintf(fp, "Gromacs version: %s\n", _gmx_ver_string);
686 fprintf(fp, "GIT SHA1 hash: %s\n", _gmx_full_git_hash);
687 /* Only print out the branch information if present.
688 * The generating script checks whether the branch point actually
689 * coincides with the hash reported above, and produces an empty string
691 if (_gmx_central_base_hash[0] != 0)
693 fprintf(fp, "Branched from: %s\n", _gmx_central_base_hash);
698 fprintf(fp, "Precision: double\n");
700 fprintf(fp, "Precision: single\n");
702 fprintf(fp, "Memory model: %lu bit\n", 8*sizeof(void *));
704 #ifdef GMX_THREAD_MPI
705 fprintf(fp, "MPI library: thread_mpi\n");
706 #elif defined(GMX_MPI)
707 fprintf(fp, "MPI library: MPI\n");
709 fprintf(fp, "MPI library: none\n");
712 fprintf(fp, "OpenMP support: enabled\n");
714 fprintf(fp, "OpenMP support: disabled\n");
717 fprintf(fp, "GPU support: enabled\n");
719 fprintf(fp, "GPU support: disabled\n");
721 /* A preprocessor trick to avoid duplicating logic from vec.h */
722 #define gmx_stringify2(x) #x
723 #define gmx_stringify(x) gmx_stringify2(x)
724 fprintf(fp, "invsqrt routine: %s\n", gmx_stringify(gmx_invsqrt(x)));
725 fprintf(fp, "CPU acceleration: %s\n", GMX_CPU_ACCELERATION_STRING);
727 /* TODO: Would be nicer to wrap this in a gmx_fft_version() call, but
728 * since that is currently in mdlib, can wait for master. */
729 #ifdef GMX_FFT_FFTPACK
730 fprintf(fp, "FFT library: fftpack (built-in)\n");
731 #elif defined(GMX_FFT_FFTW3) && defined(GMX_NATIVE_WINDOWS)
732 fprintf(fp, "FFT library: %s\n", "fftw3");
733 #elif defined(GMX_FFT_FFTW3) && defined(GMX_DOUBLE)
734 fprintf(fp, "FFT library: %s\n", fftw_version);
735 #elif defined(GMX_FFT_FFTW3)
736 fprintf(fp, "FFT library: %s\n", fftwf_version);
737 #elif defined(GMX_FFT_MKL)
738 fprintf(fp, "FFT library: MKL\n");
740 fprintf(fp, "FFT library: unknown\n");
742 #ifdef GMX_LARGEFILES
743 fprintf(fp, "Large file support: enabled\n");
745 fprintf(fp, "Large file support: disabled\n");
748 fprintf(fp, "RDTSCP usage: enabled\n");
750 fprintf(fp, "RDTSCP usage: disabled\n");
753 fprintf(fp, "Built on: %s\n", BUILD_TIME);
754 fprintf(fp, "Built by: %s\n", BUILD_USER);
755 fprintf(fp, "Build OS/arch: %s\n", BUILD_HOST);
756 fprintf(fp, "Build CPU vendor: %s\n", BUILD_CPU_VENDOR);
757 fprintf(fp, "Build CPU brand: %s\n", BUILD_CPU_BRAND);
758 fprintf(fp, "Build CPU family: %d Model: %d Stepping: %d\n",
759 BUILD_CPU_FAMILY, BUILD_CPU_MODEL, BUILD_CPU_STEPPING);
760 /* TODO: The below strings can be quite long, so it would be nice to wrap
761 * them. Can wait for later, as the master branch has ready code to do all
763 fprintf(fp, "Build CPU features: %s\n", BUILD_CPU_FEATURES);
764 fprintf(fp, "C compiler: %s\n", BUILD_C_COMPILER);
765 fprintf(fp, "C compiler flags: %s\n", BUILD_CFLAGS);
766 if (BUILD_CXX_COMPILER[0] != '\0')
768 fprintf(fp, "C++ compiler: %s\n", BUILD_CXX_COMPILER);
769 fprintf(fp, "C++ compiler flags: %s\n", BUILD_CXXFLAGS);
772 /* MKL might be used for LAPACK/BLAS even if FFTs use FFTW, so keep it separate */
773 fprintf(fp, "Linked with Intel MKL version %s.%s.%s.\n",
774 __INTEL_MKL__, __INTEL_MKL_MINOR__, __INTEL_MKL_UPDATE__);
777 gmx_print_version_info_gpu(fp);