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, 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>
51 #include <cuda_runtime_api.h>
57 /* This file is completely threadsafe - keep it that way! */
72 #include "buildinfo.h"
73 #include "gmx_cpuid.h"
75 static void pr_two(FILE *out,int c,int i)
78 fprintf(out,"%c0%1d",c,i);
80 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;
98 fprintf(out,"%d",ndays);
99 bPrint=bPrint || (nhours > 0);
102 pr_two(out,'d',nhours);
104 fprintf(out,"%d",nhours);
106 bPrinted=bPrinted || bPrint;
107 bPrint=bPrint || (nmins > 0);
110 pr_two(out,'h',nmins);
112 fprintf(out,"%d",nmins);
114 bPrinted=bPrinted || bPrint;
116 pr_two(out,':',nsecs);
118 fprintf(out,"%ds",nsecs);
123 gmx_bool be_cool(void)
125 /* Yes, it is bad to check the environment variable every call,
126 * but we dont call this routine often, and it avoids using
127 * a mutex for locking the variable...
133 return (getenv("GMX_NO_QUOTES") == NULL);
137 void space(FILE *out, int n)
139 fprintf(out,"%*s",n,"");
151 static void sp_print(FILE *out,const char *s)
156 space(out,(80-slen)/2);
157 fprintf(out,"%s\n",s);
160 static void ster_print(FILE *out,const char *s)
165 snprintf(buf,128,":-) %s (-:",s);
167 space(out,(80-slen)/2);
168 fprintf(out,"%s\n",buf);
172 static void pukeit(const char *db,const char *defstring, char *retstring,
173 int retsize, int *cqnum)
180 if (be_cool() && ((fp = low_libopen(db,FALSE)) != NULL)) {
181 nhlp=fget_lines(fp,&help);
182 /* for libraries we can use the low-level close routines */
185 *cqnum=nhlp*rando(&seed);
186 if (strlen(help[*cqnum]) >= STRLEN)
187 help[*cqnum][STRLEN-1] = '\0';
188 strncpy(retstring,help[*cqnum],retsize);
190 for(i=0; (i<nhlp); i++)
195 strncpy(retstring,defstring,retsize);
198 void bromacs(char *retstring, int retsize)
202 pukeit("bromacs.dat",
203 "Groningen Machine for Chemical Simulation",
204 retstring,retsize,&dum);
207 void cool_quote(char *retstring, int retsize, int *cqnum)
218 /* protect audience from explicit lyrics */
219 snew(tmpstr,retsize+1);
220 pukeit("gurgle.dat","Thanx for Using GROMACS - Have a Nice Day",
223 if ((ptr = strchr(tmpstr,'_')) != NULL) {
226 sprintf(retstring,"\"%s\" %s",tmpstr,ptr);
229 strcpy(retstring,tmpstr);
234 void CopyRight(FILE *out,const char *szProgram)
236 /* Dont change szProgram arbitrarily - it must be argv[0], i.e. the
237 * name of a file. Otherwise, we won't be able to find the library dir.
239 #define NCR (int)asize(CopyrightText)
241 #define NGPL 0 /*FAH has an exception permission from GPL to allow digital signatures in Gromacs*/
243 #define NGPL (int)asize(GPLText)
246 char buf[256],tmpstr[1024];
250 set_program_name("Gromacs");
252 set_program_name(szProgram);
255 ster_print(out,"G R O M A C S");
258 bromacs(tmpstr,1023);
259 sp_print(out,tmpstr);
262 ster_print(out,GromacsVersion());
265 /* fprintf(out,"\n");*/
267 /* sp_print(out,"PLEASE NOTE: THIS IS A BETA VERSION\n");
269 fprintf(out,"\n"); */
271 for(i=0; (i<NCR); i++)
272 sp_print(out,CopyrightText[i]);
273 for(i=0; (i<NGPL); i++)
274 sp_print(out,GPLText[i]);
278 snprintf(buf,256,"%s",Program());
280 strcat(buf," (double precision)");
292 /* protect the audience from suggestive discussions */
293 cool_quote(cq,1023,&cqnum);
296 fprintf(fp,"\ngcq#%d: %s\n\n",cqnum,cq);
298 fprintf(fp,"\n%s\n\n",cq);
310 void please_cite(FILE *fp,const char *key)
312 static const t_citerec citedb[] = {
314 "M. P. Allen and D. J. Tildesley",
315 "Computer simulation of liquids",
316 "Oxford Science Publications",
319 "H. J. C. Berendsen, D. van der Spoel and R. van Drunen",
320 "GROMACS: A message-passing parallel molecular dynamics implementation",
324 "H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak",
325 "Molecular dynamics with coupling to an external bath",
327 81, 1984, "3684-3690" },
329 "J. P. Ryckaert and G. Ciccotti and H. J. C. Berendsen",
330 "Numerical Integration of the Cartesian Equations of Motion of a System with Constraints; Molecular Dynamics of n-Alkanes",
332 23, 1977, "327-341" },
334 "S. Miyamoto and P. A. Kollman",
335 "SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models",
337 13, 1992, "952-962" },
339 "D. T. Cromer & J. B. Mann",
340 "X-ray scattering factors computed from numerical Hartree-Fock wave functions",
344 "E. Barth and K. Kuczera and B. Leimkuhler and R. D. Skeel",
345 "Algorithms for Constrained Molecular Dynamics",
347 16, 1995, "1192-1209" },
349 "U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen ",
350 "A smooth particle mesh Ewald method",
352 103, 1995, "8577-8592" },
354 "A. E. Torda and R. M. Scheek and W. F. van Gunsteren",
355 "Time-dependent distance restraints in molecular dynamics simulations",
357 157, 1989, "289-294" },
359 "I. G. Tironi and R. Sperb and P. E. Smith and W. F. van Gunsteren",
360 "Generalized reaction field method for molecular dynamics simulations",
362 102, 1995, "5451-5459" },
364 "B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije",
365 "LINCS: A Linear Constraint Solver for molecular simulations",
367 18, 1997, "1463-1472" },
370 "P-LINCS: A Parallel Linear Constraint Solver for molecular simulation",
371 "J. Chem. Theory Comput.",
372 4, 2008, "116-122" },
374 "B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl",
375 "GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation",
376 "J. Chem. Theory Comput.",
377 4, 2008, "435-447" },
379 "J. S. Hub, B. L. de Groot and D. van der Spoel",
380 "g_wham - A free weighted histogram analysis implementation including robust error and autocorrelation estimates",
381 "J. Chem. Theory Comput.",
382 6, 2010, "3713-3720"},
384 "Y. In-Chul and M. L. Berkowitz",
385 "Ewald summation for systems with slab geometry",
387 111, 1999, "3155-3162" },
389 "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",
390 "Prediction of Protein Conformational Freedom From Distance Constrains",
392 29, 1997, "240-251" },
394 "D. van der Spoel and P. J. van Maaren and H. J. C. Berendsen",
395 "A systematic study of water models for molecular simulation. Derivation of models optimized for use with a reaction-field.",
397 108, 1998, "10220-10230" },
399 "D. S. Wishart and A. M. Nip",
400 "Protein Chemical Shift Analysis: A Practical Guide",
401 "Biochem. Cell Biol.",
402 76, 1998, "153-163" },
404 "V. N. Maiorov and G. M. Crippen",
405 "Size-Independent Comparison of Protein Three-Dimensional Structures",
406 "PROTEINS: Struct. Funct. Gen.",
407 22, 1995, "273-283" },
409 "K. A. Feenstra and B. Hess and H. J. C. Berendsen",
410 "Improving Efficiency of Large Time-scale Molecular Dynamics Simulations of Hydrogen-rich Systems",
412 20, 1999, "786-798" },
414 "N. Timneanu and C. Caleman and J. Hajdu and D. van der Spoel",
415 "Auger Electron Cascades in Water and Ice",
417 299, 2004, "277-283" },
419 "T. A. Pascal and S. T. Lin and W. A. Goddard III",
420 "Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics",
421 "Phys. Chem. Chem. Phys.",
422 13, 2011, "169-181" },
424 "C. Caleman and P. J. van Maaren and M. Hong and J. S. Hub and L. T. da Costa and D. van der Spoel",
425 "Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant",
426 "J. Chem. Theo. Comp.",
429 "E. Lindahl and B. Hess and D. van der Spoel",
430 "GROMACS 3.0: A package for molecular simulation and trajectory analysis",
432 7, 2001, "306-317" },
434 "J. Wang and W. Wang and S. Huo and M. Lee and P. A. Kollman",
435 "Solvation model based on weighted solvent accessible surface area",
437 105, 2001, "5055-5067" },
439 "D. Eisenberg and A. D. McLachlan",
440 "Solvation energy in protein folding and binding",
442 319, 1986, "199-203" },
444 "Frank Eisenhaber and Philip Lijnzaad and Patrick Argos and Chris Sander and Michael Scharf",
445 "The Double Cube Lattice Method: Efficient Approaches to Numerical Integration of Surface Area and Volume and to Dot Surface Contouring of Molecular Assemblies",
447 16, 1995, "273-284" },
449 "B. Hess, H. Saint-Martin and H.J.C. Berendsen",
450 "Flexible constraints: an adiabatic treatment of quantum degrees of freedom, with application to the flexible and polarizable MCDHO model for water",
452 116, 2002, "9602-9610" },
454 "Csaba Hetenyi and David van der Spoel",
455 "Efficient docking of peptides to proteins without prior knowledge of the binding site.",
457 11, 2002, "1729-1737" },
459 "B. Hess and R.M. Scheek",
460 "Orientation restraints in molecular dynamics simulations using time and ensemble averaging",
462 164, 2003, "19-27" },
464 "A. K. Rappe and W. A. Goddard III",
465 "Charge Equillibration for Molecular Dynamics Simulations",
467 95, 1991, "3358-3363" },
469 "Y. Mu, P. H. Nguyen and G. Stock",
470 "Energy landscape of a small peptide revelaed by dihedral angle principal component analysis",
471 "Prot. Struct. Funct. Bioinf.",
474 "T. Okabe and M. Kawata and Y. Okamoto and M. Mikami",
475 "Replica-exchange {M}onte {C}arlo method for the isobaric-isothermal ensemble",
477 335, 2001, "435-439" },
479 "K. Hukushima and K. Nemoto",
480 "Exchange Monte Carlo Method and Application to Spin Glass Simulations",
481 "J. Phys. Soc. Jpn.",
482 65, 1996, "1604-1608" },
485 "Dipolar Relaxation and Nuclear Overhauser effects in nonrigid molecules: The effect of fluctuating internuclear distances",
487 72, 1980, "6035-6043" },
489 "P. Bultinck and W. Langenaeker and P. Lahorte and F. De Proft and P. Geerlings and M. Waroquier and J. P. Tollenaere",
490 "The electronegativity equalization method I: Parametrization and validation for atomic charge calculations",
492 106, 2002, "7887-7894" },
494 "Q. Y. Yang and K. A. Sharp",
495 "Atomic charge parameters for the finite difference Poisson-Boltzmann method using electronegativity neutralization",
496 "J. Chem. Theory Comput.",
497 2, 2006, "1152-1167" },
499 "D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen",
500 "GROMACS: Fast, Flexible and Free",
502 26, 2005, "1701-1719" },
504 "D. van der Spoel, P. J. van Maaren, P. Larsson and N. Timneanu",
505 "Thermodynamics of hydrogen bonding in hydrophilic and hydrophobic media",
507 110, 2006, "4393-4398" },
509 "D. van der Spoel and M. M. Seibert",
510 "Protein folding kinetics and thermodynamics from atomistic simulations",
511 "Phys. Rev. Letters",
512 96, 2006, "238102" },
515 "Transverse-current autocorrelation-function calculations of the shear viscosity for molecular liquids",
517 49, 1994, "359-366" },
519 "G. Bussi, D. Donadio and M. Parrinello",
520 "Canonical sampling through velocity rescaling",
522 126, 2007, "014101" },
524 "J. S. Hub and B. L. de Groot",
525 "Does CO2 permeate through Aquaporin-1?",
527 91, 2006, "842-848" },
529 "J. S. Hub and B. L. de Groot",
530 "Mechanism of selectivity in aquaporins and aquaglyceroporins",
532 105, 2008, "1198-1203" },
534 "M. S. Friedrichs, P. Eastman, V. Vaidyanathan, M. Houston, S. LeGrand, A. L. Beberg, D. L. Ensign, C. M. Bruns, and V. S. Pande",
535 "Accelerating Molecular Dynamic Simulation on Graphics Processing Units",
537 30, 2009, "864-872" },
539 "O. Engin, A. Villa, M. Sayar and B. Hess",
540 "Driving Forces for Adsorption of Amphiphilic Peptides to Air-Water Interface",
542 114, 2010, "11093" },
544 "S. Fritsch, C. Junghans and K. Kremer",
545 "Adaptive molecular simulation study on structure formation of toluene around C60 using Gromacs",
546 "J. Chem. Theo. Comp.",
549 "C. Junghans and S. Poblete",
550 "A reference implementation of the adaptive resolution scheme in ESPResSo",
554 "H. Wang, F. Dommert, C.Holm",
555 "Optimizing working parameters of the smooth particle mesh Ewald algorithm in terms of accuracy and efficiency",
557 133, 2010, "034117" },
559 "Y. Sugita, Y. Okamoto",
560 "Replica-exchange molecular dynamics method for protein folding",
562 314, 1999, "141-151" },
564 "C. Kutzner and J. Czub and H. Grubmuller",
565 "Keep it Flexible: Driving Macromolecular Rotary Motions in Atomistic Simulations with GROMACS",
566 "J. Chem. Theory Comput.",
567 7, 2011, "1381-1393" },
569 "M. Hoefling, N. Lima, D. Haenni, C.A.M. Seidel, B. Schuler, H. Grubmuller",
570 "Structural Heterogeneity and Quantitative FRET Efficiency Distributions of Polyprolines through a Hybrid Atomistic Simulation and Monte Carlo Approach",
574 "R. W. Hockney and J. W. Eastwood",
575 "Computer simulation using particles",
579 "V. Ballenegger, J.J. Cerda, and C. Holm",
580 "How to Convert SPME to P3M: Influence Functions and Error Estimates",
581 "J. Chem. Theory Comput.",
582 8, 2012, "936-947" },
584 "Garmay Yu, Shvetsov A, Karelov D, Lebedev D, Radulescu A, Petukhov M, Isaev-Ivanov V",
585 "Correlated motion of protein subdomains and large-scale conformational flexibility of RecA protein filament",
586 "Journal of Physics: Conference Series",
587 340, 2012, "012094" }
589 #define NSTR (int)asize(citedb)
594 #define LINE_WIDTH 79
599 for(index=0; (index<NSTR) && (strcmp(citedb[index].key,key) != 0); index++)
602 fprintf(fp,"\n++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++\n");
604 /* Insert newlines */
605 author = wrap_lines(citedb[index].author,LINE_WIDTH,0,FALSE);
606 title = wrap_lines(citedb[index].title,LINE_WIDTH,0,FALSE);
607 fprintf(fp,"%s\n%s\n%s %d (%d) pp. %s\n",
608 author,title,citedb[index].journal,
609 citedb[index].volume,citedb[index].year,
610 citedb[index].pages);
615 fprintf(fp,"Entry %s not found in citation database\n",key);
617 fprintf(fp,"-------- -------- --- Thank You --- -------- --------\n\n");
622 /* Version information generated at compile time. */
625 /* Fall back to statically defined version. */
626 static const char _gmx_ver_string[]="VERSION " VERSION;
629 const char *GromacsVersion()
631 return _gmx_ver_string;
634 void gmx_print_version_info(FILE *fp)
637 int cuda_driver,cuda_runtime;
640 fprintf(fp, "Gromacs 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, "MPI library: thread_mpi\n");
661 #elif defined(GMX_MPI)
662 fprintf(fp, "MPI library: MPI\n");
664 fprintf(fp, "MPI library: none\n");
667 fprintf(fp, "OpenMP support: enabled\n");
669 fprintf(fp, "OpenMP support: disabled\n");
672 fprintf(fp, "GPU support: enabled\n");
674 fprintf(fp, "GPU support: disabled\n");
676 /* A preprocessor trick to avoid duplicating logic from vec.h */
677 #define gmx_stringify2(x) #x
678 #define gmx_stringify(x) gmx_stringify2(x)
679 fprintf(fp, "invsqrt routine: %s\n", gmx_stringify(gmx_invsqrt(x)));
680 fprintf(fp, "CPU acceleration: %s\n", GMX_CPU_ACCELERATION_STRING);
682 /* TODO: Would be nicer to wrap this in a gmx_fft_version() call, but
683 * since that is currently in mdlib, can wait for master. */
684 #ifdef GMX_FFT_FFTPACK
685 fprintf(fp, "FFT library: fftpack (built-in)\n");
686 #elif defined(GMX_FFT_FFTW3) && defined(GMX_NATIVE_WINDOWS)
687 fprintf(fp, "FFT library: %s\n", "fftw3");
688 #elif defined(GMX_FFT_FFTW3) && defined(GMX_DOUBLE)
689 fprintf(fp, "FFT library: %s\n", fftw_version);
690 #elif defined(GMX_FFT_FFTW3)
691 fprintf(fp, "FFT library: %s\n", fftwf_version);
692 #elif defined(GMX_FFT_MKL)
693 fprintf(fp, "FFT library: MKL\n");
695 fprintf(fp, "FFT library: unknown\n");
697 #ifdef GMX_LARGEFILES
698 fprintf(fp, "Large file support: enabled\n");
700 fprintf(fp, "Large file support: disabled\n");
703 fprintf(fp, "RDTSCP usage: enabled\n");
705 fprintf(fp, "RDTSCP usage: disabled\n");
708 fprintf(fp, "Built on: %s\n", BUILD_TIME);
709 fprintf(fp, "Built by: %s\n", BUILD_USER);
710 fprintf(fp, "Build OS/arch: %s\n", BUILD_HOST);
711 fprintf(fp, "Build CPU vendor: %s\n", BUILD_CPU_VENDOR);
712 fprintf(fp, "Build CPU brand: %s\n", BUILD_CPU_BRAND);
713 fprintf(fp, "Build CPU family: %d Model: %d Stepping: %d\n",
714 BUILD_CPU_FAMILY, BUILD_CPU_MODEL, BUILD_CPU_STEPPING);
715 /* TODO: The below strings can be quite long, so it would be nice to wrap
716 * them. Can wait for later, as the master branch has ready code to do all
718 fprintf(fp, "Build CPU features: %s\n", BUILD_CPU_FEATURES);
719 fprintf(fp, "C compiler: %s\n", BUILD_C_COMPILER);
720 fprintf(fp, "C compiler flags: %s\n", BUILD_CFLAGS);
721 if (BUILD_CXX_COMPILER[0] != '\0')
723 fprintf(fp, "C++ compiler: %s\n", BUILD_CXX_COMPILER);
724 fprintf(fp, "C++ compiler flags: %s\n", BUILD_CXXFLAGS);
727 /* MKL might be used for LAPACK/BLAS even if FFTs use FFTW, so keep it separate */
728 fprintf(fp, "Linked with Intel MKL version %s.%s.%s.\n",
729 __INTEL_MKL__,__INTEL_MKL_MINOR__,__INTEL_MKL_UPDATE__);
732 fprintf(fp, "CUDA compiler: %s\n",CUDA_NVCC_COMPILER_INFO);
734 cudaDriverGetVersion(&cuda_driver);
736 cudaRuntimeGetVersion(&cuda_runtime);
737 fprintf(fp, "CUDA driver: %d.%d\n",cuda_driver/1000, cuda_driver%100);
738 fprintf(fp, "CUDA runtime: %d.%d\n",cuda_runtime/1000, cuda_runtime%100);