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
40 #include <thread_mpi.h>
43 /* This file is completely threadsafe - keep it that way! */
58 static void pr_two(FILE *out,int c,int i)
61 fprintf(out,"%c0%1d",c,i);
63 fprintf(out,"%c%2d",c,i);
66 void pr_difftime(FILE *out,double dt)
68 int ndays,nhours,nmins,nsecs;
69 gmx_bool bPrint,bPrinted;
72 dt = dt-24*3600*ndays;
81 fprintf(out,"%d",ndays);
82 bPrint=bPrint || (nhours > 0);
85 pr_two(out,'d',nhours);
87 fprintf(out,"%d",nhours);
89 bPrinted=bPrinted || bPrint;
90 bPrint=bPrint || (nmins > 0);
93 pr_two(out,'h',nmins);
95 fprintf(out,"%d",nmins);
97 bPrinted=bPrinted || bPrint;
99 pr_two(out,':',nsecs);
101 fprintf(out,"%ds",nsecs);
106 gmx_bool be_cool(void)
108 /* Yes, it is bad to check the environment variable every call,
109 * but we dont call this routine often, and it avoids using
110 * a mutex for locking the variable...
116 return (getenv("GMX_NO_QUOTES") == NULL);
120 void space(FILE *out, int n)
122 fprintf(out,"%*s",n,"");
134 static void sp_print(FILE *out,const char *s)
139 space(out,(80-slen)/2);
140 fprintf(out,"%s\n",s);
143 static void ster_print(FILE *out,const char *s)
148 snprintf(buf,128,":-) %s (-:",s);
150 space(out,(80-slen)/2);
151 fprintf(out,"%s\n",buf);
155 static void pukeit(const char *db,const char *defstring, char *retstring,
156 int retsize, int *cqnum)
163 if (be_cool() && ((fp = low_libopen(db,FALSE)) != NULL)) {
164 nhlp=fget_lines(fp,&help);
165 /* for libraries we can use the low-level close routines */
168 *cqnum=nhlp*rando(&seed);
169 if (strlen(help[*cqnum]) >= STRLEN)
170 help[*cqnum][STRLEN-1] = '\0';
171 strncpy(retstring,help[*cqnum],retsize);
173 for(i=0; (i<nhlp); i++)
178 strncpy(retstring,defstring,retsize);
181 void bromacs(char *retstring, int retsize)
185 pukeit("bromacs.dat",
186 "Groningen Machine for Chemical Simulation",
187 retstring,retsize,&dum);
190 void cool_quote(char *retstring, int retsize, int *cqnum)
201 /* protect audience from explicit lyrics */
202 snew(tmpstr,retsize+1);
203 pukeit("gurgle.dat","Thanx for Using GROMACS - Have a Nice Day",
206 if ((ptr = strchr(tmpstr,'_')) != NULL) {
209 sprintf(retstring,"\"%s\" %s",tmpstr,ptr);
212 strcpy(retstring,tmpstr);
217 void CopyRight(FILE *out,const char *szProgram)
219 static const char * CopyrightText[] = {
220 "Written by Emile Apol, Rossen Apostolov, Herman J.C. Berendsen,",
221 "Aldert van Buuren, Pär Bjelkmar, Rudi van Drunen, Anton Feenstra, ",
222 "Gerrit Groenhof, Peter Kasson, Per Larsson, Pieter Meulenhoff, ",
223 "Teemu Murtola, Szilard Pall, Sander Pronk, Roland Schulz, ",
224 "Michael Shirts, Alfons Sijbers, Peter Tieleman,\n",
225 "Berk Hess, David van der Spoel, and Erik Lindahl.\n",
226 "Copyright (c) 1991-2000, University of Groningen, The Netherlands.",
227 "Copyright (c) 2001-2010, The GROMACS development team at",
228 "Uppsala University & The Royal Institute of Technology, Sweden.",
229 "check out http://www.gromacs.org for more information.\n"
232 static const char * GPLText[] = {
233 "This program is free software; you can redistribute it and/or",
234 "modify it under the terms of the GNU General Public License",
235 "as published by the Free Software Foundation; either version 2",
236 "of the License, or (at your option) any later version."
239 /* Dont change szProgram arbitrarily - it must be argv[0], i.e. the
240 * name of a file. Otherwise, we won't be able to find the library dir.
242 #define NCR (int)asize(CopyrightText)
244 #define NGPL 0 /*FAH has an exception permission from GPL to allow digital signatures in Gromacs*/
246 #define NGPL (int)asize(GPLText)
249 char buf[256],tmpstr[1024];
253 set_program_name("Gromacs");
255 set_program_name(szProgram);
258 ster_print(out,"G R O M A C S");
261 bromacs(tmpstr,1023);
262 sp_print(out,tmpstr);
265 ster_print(out,GromacsVersion());
268 /* fprintf(out,"\n");*/
270 /* sp_print(out,"PLEASE NOTE: THIS IS A BETA VERSION\n");
272 fprintf(out,"\n"); */
274 for(i=0; (i<NCR); i++)
275 sp_print(out,CopyrightText[i]);
276 for(i=0; (i<NGPL); i++)
277 sp_print(out,GPLText[i]);
281 snprintf(buf,256,"%s",Program());
283 strcat(buf," (double precision)");
295 /* protect the audience from suggestive discussions */
296 cool_quote(cq,1023,&cqnum);
299 fprintf(fp,"\ngcq#%d: %s\n\n",cqnum,cq);
301 fprintf(fp,"\n%s\n\n",cq);
313 void please_cite(FILE *fp,const char *key)
315 static const t_citerec citedb[] = {
317 "M. P. Allen and D. J. Tildesley",
318 "Computer simulation of liquids",
319 "Oxford Science Publications",
322 "H. J. C. Berendsen, D. van der Spoel and R. van Drunen",
323 "GROMACS: A message-passing parallel molecular dynamics implementation",
327 "H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak",
328 "Molecular dynamics with coupling to an external bath",
330 81, 1984, "3684-3690" },
332 "J. P. Ryckaert and G. Ciccotti and H. J. C. Berendsen",
333 "Numerical Integration of the Cartesian Equations of Motion of a System with Constraints; Molecular Dynamics of n-Alkanes",
335 23, 1977, "327-341" },
337 "S. Miyamoto and P. A. Kollman",
338 "SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models",
340 13, 1992, "952-962" },
342 "D. T. Cromer & J. B. Mann",
343 "X-ray scattering factors computed from numerical Hartree-Fock wave functions",
347 "E. Barth and K. Kuczera and B. Leimkuhler and R. D. Skeel",
348 "Algorithms for Constrained Molecular Dynamics",
350 16, 1995, "1192-1209" },
352 "U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen ",
353 "A smooth particle mesh Ewald method",
355 103, 1995, "8577-8592" },
357 "A. E. Torda and R. M. Scheek and W. F. van Gunsteren",
358 "Time-dependent distance restraints in molecular dynamics simulations",
360 157, 1989, "289-294" },
362 "I. G. Tironi and R. Sperb and P. E. Smith and W. F. van Gunsteren",
363 "Generalized reaction field method for molecular dynamics simulations",
365 102, 1995, "5451-5459" },
367 "B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije",
368 "LINCS: A Linear Constraint Solver for molecular simulations",
370 18, 1997, "1463-1472" },
373 "P-LINCS: A Parallel Linear Constraint Solver for molecular simulation",
374 "J. Chem. Theory Comput.",
375 4, 2008, "116-122" },
377 "B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl",
378 "GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation",
379 "J. Chem. Theory Comput.",
380 4, 2008, "435-447" },
382 "J. S. Hub, B. L. de Groot and D. van der Spoel",
383 "g_wham - A free weighted histogram analysis implementation including robust error and autocorrelation estimates",
384 "J. Chem. Theory Comput.",
385 6, 2010, "3713-3720"},
387 "Y. In-Chul and M. L. Berkowitz",
388 "Ewald summation for systems with slab geometry",
390 111, 1999, "3155-3162" },
392 "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",
393 "Prediction of Protein Conformational Freedom From Distance Constrains",
395 29, 1997, "240-251" },
397 "D. van der Spoel and P. J. van Maaren and H. J. C. Berendsen",
398 "A systematic study of water models for molecular simulation. Derivation of models optimized for use with a reaction-field.",
400 108, 1998, "10220-10230" },
402 "D. S. Wishart and A. M. Nip",
403 "Protein Chemical Shift Analysis: A Practical Guide",
404 "Biochem. Cell Biol.",
405 76, 1998, "153-163" },
407 "V. N. Maiorov and G. M. Crippen",
408 "Size-Independent Comparison of Protein Three-Dimensional Structures",
409 "PROTEINS: Struct. Funct. Gen.",
410 22, 1995, "273-283" },
412 "K. A. Feenstra and B. Hess and H. J. C. Berendsen",
413 "Improving Efficiency of Large Time-scale Molecular Dynamics Simulations of Hydrogen-rich Systems",
415 20, 1999, "786-798" },
417 "N. Timneanu and C. Caleman and J. Hajdu and D. van der Spoel",
418 "Auger Electron Cascades in Water and Ice",
420 299, 2004, "277-283" },
422 "T. A. Pascal and S. T. Lin and W. A. Goddard III",
423 "Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics",
424 "Phys. Chem. Chem. Phys.",
425 13, 2011, "169-181" },
427 "C. Caleman and M. Hong and J. S. Hub and L. T. da Costa and P. J. van Maaren and D. van der Spoel",
428 "Force Field Benchmark 1: Density, Heat of Vaporization, Heat Capacity, Surface Tension and Dielectric Constant of 152 Organic Liquids",
432 "E. Lindahl and B. Hess and D. van der Spoel",
433 "GROMACS 3.0: A package for molecular simulation and trajectory analysis",
435 7, 2001, "306-317" },
437 "J. Wang and W. Wang and S. Huo and M. Lee and P. A. Kollman",
438 "Solvation model based on weighted solvent accessible surface area",
440 105, 2001, "5055-5067" },
442 "D. Eisenberg and A. D. McLachlan",
443 "Solvation energy in protein folding and binding",
445 319, 1986, "199-203" },
447 "Frank Eisenhaber and Philip Lijnzaad and Patrick Argos and Chris Sander and Michael Scharf",
448 "The Double Cube Lattice Method: Efficient Approaches to Numerical Integration of Surface Area and Volume and to Dot Surface Contouring of Molecular Assemblies",
450 16, 1995, "273-284" },
452 "B. Hess, H. Saint-Martin and H.J.C. Berendsen",
453 "Flexible constraints: an adiabatic treatment of quantum degrees of freedom, with application to the flexible and polarizable MCDHO model for water",
455 116, 2002, "9602-9610" },
457 "Csaba Hetenyi and David van der Spoel",
458 "Efficient docking of peptides to proteins without prior knowledge of the binding site.",
460 11, 2002, "1729-1737" },
462 "B. Hess and R.M. Scheek",
463 "Orientation restraints in molecular dynamics simulations using time and ensemble averaging",
465 164, 2003, "19-27" },
467 "A. K. Rappe and W. A. Goddard III",
468 "Charge Equillibration for Molecular Dynamics Simulations",
470 95, 1991, "3358-3363" },
472 "Y. Mu, P. H. Nguyen and G. Stock",
473 "Energy landscape of a small peptide revelaed by dihedral angle principal component analysis",
474 "Prot. Struct. Funct. Bioinf.",
477 "T. Okabe and M. Kawata and Y. Okamoto and M. Mikami",
478 "Replica-exchange {M}onte {C}arlo method for the isobaric-isothermal ensemble",
480 335, 2001, "435-439" },
482 "K. Hukushima and K. Nemoto",
483 "Exchange Monte Carlo Method and Application to Spin Glass Simulations",
484 "J. Phys. Soc. Jpn.",
485 65, 1996, "1604-1608" },
488 "Dipolar Relaxation and Nuclear Overhauser effects in nonrigid molecules: The effect of fluctuating internuclear distances",
490 72, 1980, "6035-6043" },
492 "P. Bultinck and W. Langenaeker and P. Lahorte and F. De Proft and P. Geerlings and M. Waroquier and J. P. Tollenaere",
493 "The electronegativity equalization method I: Parametrization and validation for atomic charge calculations",
495 106, 2002, "7887-7894" },
497 "Q. Y. Yang and K. A. Sharp",
498 "Atomic charge parameters for the finite difference Poisson-Boltzmann method using electronegativity neutralization",
499 "J. Chem. Theory Comput.",
500 2, 2006, "1152-1167" },
502 "D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen",
503 "GROMACS: Fast, Flexible and Free",
505 26, 2005, "1701-1719" },
507 "D. van der Spoel, P. J. van Maaren, P. Larsson and N. Timneanu",
508 "Thermodynamics of hydrogen bonding in hydrophilic and hydrophobic media",
510 110, 2006, "4393-4398" },
512 "D. van der Spoel and M. M. Seibert",
513 "Protein folding kinetics and thermodynamics from atomistic simulations",
514 "Phys. Rev. Letters",
515 96, 2006, "238102" },
518 "Transverse-current autocorrelation-function calculations of the shear viscosity for molecular liquids",
520 49, 1994, "359-366" },
522 "G. Bussi, D. Donadio and M. Parrinello",
523 "Canonical sampling through velocity rescaling",
525 126, 2007, "014101" },
527 "J. S. Hub and B. L. de Groot",
528 "Does CO2 permeate through Aquaporin-1?",
530 91, 2006, "842-848" },
532 "J. S. Hub and B. L. de Groot",
533 "Mechanism of selectivity in aquaporins and aquaglyceroporins",
535 105, 2008, "1198-1203" },
537 "M. S. Friedrichs, P. Eastman, V. Vaidyanathan, M. Houston, S. LeGrand, A. L. Beberg, D. L. Ensign, C. M. Bruns, and V. S. Pande",
538 "Accelerating Molecular Dynamic Simulation on Graphics Processing Units",
540 30, 2009, "864-872" },
542 "O. Engin, A. Villa, M. Sayar and B. Hess",
543 "Driving Forces for Adsorption of Amphiphilic Peptides to Air-Water Interface",
547 "S. Fritsch, C. Junghans and K. Kremer",
548 "Adaptive molecular simulation study on structure formation of toluene around C60 using Gromacs",
549 "J. Chem. Theo. Comp.",
550 0, 2012, "doi:10.1021/ct200706f" },
552 "C. Junghans and S. Poblete",
553 "A reference implementation of the adaptive resolution scheme in ESPResSo",
557 "H. Wang, F. Dommert, C.Holm",
558 "Optimizing working parameters of the smooth particle mesh Ewald algorithm in terms of accuracy and efficiency",
560 133, 2010, "034117" },
562 "C. Kutzner and J. Czub and H. Grubmuller",
563 "Keep it Flexible: Driving Macromolecular Rotary Motions in Atomistic Simulations with GROMACS",
564 "J. Chem. Theory Comput.",
565 7, 2011, "1381-1393" },
567 "M. Hoefling, N. Lima, D. Haenni, C.A.M. Seidel, B. Schuler, H. Grubmuller",
568 "Structural Heterogeneity and Quantitative FRET Efficiency Distributions of Polyprolines through a Hybrid Atomistic Simulation and Monte Carlo Approach",
572 "R. W. Hockney and J. W. Eastwood",
573 "Computer simulation using particles",
577 "V. Ballenegger, J.J. Cerda, and C. Holm",
578 "How to Convert SPME to P3M: Influence Functions and Error Estimates",
579 "J. Chem. Theory Comput.",
580 8, 2012, "936-947" },
582 "Garmay Yu, Shvetsov A, Karelov D, Lebedev D, Radulescu A, Petukhov M, Isaev-Ivanov V",
583 "Correlated motion of protein subdomains and large-scale conformational flexibility of RecA protein filament",
584 "Journal of Physics: Conference Series",
585 340, 2012, "012094" }
587 #define NSTR (int)asize(citedb)
592 #define LINE_WIDTH 79
597 for(index=0; (index<NSTR) && (strcmp(citedb[index].key,key) != 0); index++)
600 fprintf(fp,"\n++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++\n");
602 /* Insert newlines */
603 author = wrap_lines(citedb[index].author,LINE_WIDTH,0,FALSE);
604 title = wrap_lines(citedb[index].title,LINE_WIDTH,0,FALSE);
605 fprintf(fp,"%s\n%s\n%s %d (%d) pp. %s\n",
606 author,title,citedb[index].journal,
607 citedb[index].volume,citedb[index].year,
608 citedb[index].pages);
613 fprintf(fp,"Entry %s not found in citation database\n",key);
615 fprintf(fp,"-------- -------- --- Thank You --- -------- --------\n\n");
620 /* Version information generated at compile time. */
623 /* Fall back to statically defined version. */
624 static const char _gmx_ver_string[]="VERSION " VERSION;
627 /* This routine only returns a static (constant) string, so we use a
628 * mutex to initialize it. Since the string is only written to the
629 * first time, there is no risk with multiple calls overwriting the
630 * output for each other.
632 const char *GromacsVersion()
634 return _gmx_ver_string;
638 void gmx_print_version_info(FILE *fp)
640 fprintf(fp, "Version: %s\n", _gmx_ver_string);
642 fprintf(fp, "GIT SHA1 hash: %s\n", _gmx_full_git_hash);
643 /* Only print out the branch information if present.
644 * The generating script checks whether the branch point actually
645 * coincides with the hash reported above, and produces an empty string
647 if (_gmx_central_base_hash[0] != 0)
649 fprintf(fp, "Branched from: %s\n", _gmx_central_base_hash);
654 fprintf(fp, "Precision: double\n");
656 fprintf(fp, "Precision: single\n");
659 #ifdef GMX_THREAD_MPI
660 fprintf(fp, "Parallellization: thread_mpi\n");
661 #elif defined(GMX_MPI)
662 fprintf(fp, "Parallellization: MPI\n");
664 fprintf(fp, "Parallellization: none\n");
667 #ifdef GMX_FFT_FFTPACK
668 fprintf(fp, "FFT Library: fftpack\n");
669 #elif defined(GMX_FFT_FFTW3)
670 fprintf(fp, "FFT Library: fftw3\n");
671 #elif defined(GMX_FFT_MKL)
672 fprintf(fp, "FFT Library: MKL\n");
674 fprintf(fp, "FFT Library: unknown\n");