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...
129 #ifdef GMX_COOL_QUOTES
130 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)
240 /* TODO: Is this exception still needed? */
242 #define NLICENSE 0 /*FAH has an exception permission from GPL to allow digital signatures in Gromacs*/
244 #define NLICENSE (int)asize(LicenseText)
247 char buf[256],tmpstr[1024];
251 set_program_name("Gromacs");
253 set_program_name(szProgram);
256 ster_print(out,"G R O M A C S");
259 bromacs(tmpstr,1023);
260 sp_print(out,tmpstr);
263 ster_print(out,GromacsVersion());
266 /* fprintf(out,"\n");*/
268 /* sp_print(out,"PLEASE NOTE: THIS IS A BETA VERSION\n");
270 fprintf(out,"\n"); */
272 for(i=0; (i<NCR); i++)
273 sp_print(out,CopyrightText[i]);
274 for(i=0; (i<NLICENSE); i++)
275 sp_print(out,LicenseText[i]);
279 snprintf(buf,256,"%s",Program());
281 strcat(buf," (double precision)");
293 /* protect the audience from suggestive discussions */
294 cool_quote(cq,1023,&cqnum);
297 fprintf(fp,"\ngcq#%d: %s\n\n",cqnum,cq);
299 fprintf(fp,"\n%s\n\n",cq);
311 void please_cite(FILE *fp,const char *key)
313 static const t_citerec citedb[] = {
315 "M. P. Allen and D. J. Tildesley",
316 "Computer simulation of liquids",
317 "Oxford Science Publications",
320 "H. J. C. Berendsen, D. van der Spoel and R. van Drunen",
321 "GROMACS: A message-passing parallel molecular dynamics implementation",
325 "H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak",
326 "Molecular dynamics with coupling to an external bath",
328 81, 1984, "3684-3690" },
330 "J. P. Ryckaert and G. Ciccotti and H. J. C. Berendsen",
331 "Numerical Integration of the Cartesian Equations of Motion of a System with Constraints; Molecular Dynamics of n-Alkanes",
333 23, 1977, "327-341" },
335 "S. Miyamoto and P. A. Kollman",
336 "SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models",
338 13, 1992, "952-962" },
340 "D. T. Cromer & J. B. Mann",
341 "X-ray scattering factors computed from numerical Hartree-Fock wave functions",
345 "E. Barth and K. Kuczera and B. Leimkuhler and R. D. Skeel",
346 "Algorithms for Constrained Molecular Dynamics",
348 16, 1995, "1192-1209" },
350 "U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen ",
351 "A smooth particle mesh Ewald method",
353 103, 1995, "8577-8592" },
355 "A. E. Torda and R. M. Scheek and W. F. van Gunsteren",
356 "Time-dependent distance restraints in molecular dynamics simulations",
358 157, 1989, "289-294" },
360 "I. G. Tironi and R. Sperb and P. E. Smith and W. F. van Gunsteren",
361 "Generalized reaction field method for molecular dynamics simulations",
363 102, 1995, "5451-5459" },
365 "B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije",
366 "LINCS: A Linear Constraint Solver for molecular simulations",
368 18, 1997, "1463-1472" },
371 "P-LINCS: A Parallel Linear Constraint Solver for molecular simulation",
372 "J. Chem. Theory Comput.",
373 4, 2008, "116-122" },
375 "B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl",
376 "GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation",
377 "J. Chem. Theory Comput.",
378 4, 2008, "435-447" },
380 "J. S. Hub, B. L. de Groot and D. van der Spoel",
381 "g_wham - A free weighted histogram analysis implementation including robust error and autocorrelation estimates",
382 "J. Chem. Theory Comput.",
383 6, 2010, "3713-3720"},
385 "Y. In-Chul and M. L. Berkowitz",
386 "Ewald summation for systems with slab geometry",
388 111, 1999, "3155-3162" },
390 "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",
391 "Prediction of Protein Conformational Freedom From Distance Constrains",
393 29, 1997, "240-251" },
395 "D. van der Spoel and P. J. van Maaren and H. J. C. Berendsen",
396 "A systematic study of water models for molecular simulation. Derivation of models optimized for use with a reaction-field.",
398 108, 1998, "10220-10230" },
400 "D. S. Wishart and A. M. Nip",
401 "Protein Chemical Shift Analysis: A Practical Guide",
402 "Biochem. Cell Biol.",
403 76, 1998, "153-163" },
405 "V. N. Maiorov and G. M. Crippen",
406 "Size-Independent Comparison of Protein Three-Dimensional Structures",
407 "PROTEINS: Struct. Funct. Gen.",
408 22, 1995, "273-283" },
410 "K. A. Feenstra and B. Hess and H. J. C. Berendsen",
411 "Improving Efficiency of Large Time-scale Molecular Dynamics Simulations of Hydrogen-rich Systems",
413 20, 1999, "786-798" },
415 "N. Timneanu and C. Caleman and J. Hajdu and D. van der Spoel",
416 "Auger Electron Cascades in Water and Ice",
418 299, 2004, "277-283" },
420 "T. A. Pascal and S. T. Lin and W. A. Goddard III",
421 "Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics",
422 "Phys. Chem. Chem. Phys.",
423 13, 2011, "169-181" },
425 "C. Caleman and P. J. van Maaren and M. Hong and J. S. Hub and L. T. da Costa and D. van der Spoel",
426 "Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant",
427 "J. Chem. Theo. Comp.",
430 "E. Lindahl and B. Hess and D. van der Spoel",
431 "GROMACS 3.0: A package for molecular simulation and trajectory analysis",
433 7, 2001, "306-317" },
435 "J. Wang and W. Wang and S. Huo and M. Lee and P. A. Kollman",
436 "Solvation model based on weighted solvent accessible surface area",
438 105, 2001, "5055-5067" },
440 "D. Eisenberg and A. D. McLachlan",
441 "Solvation energy in protein folding and binding",
443 319, 1986, "199-203" },
445 "Frank Eisenhaber and Philip Lijnzaad and Patrick Argos and Chris Sander and Michael Scharf",
446 "The Double Cube Lattice Method: Efficient Approaches to Numerical Integration of Surface Area and Volume and to Dot Surface Contouring of Molecular Assemblies",
448 16, 1995, "273-284" },
450 "B. Hess, H. Saint-Martin and H.J.C. Berendsen",
451 "Flexible constraints: an adiabatic treatment of quantum degrees of freedom, with application to the flexible and polarizable MCDHO model for water",
453 116, 2002, "9602-9610" },
455 "Csaba Hetenyi and David van der Spoel",
456 "Efficient docking of peptides to proteins without prior knowledge of the binding site.",
458 11, 2002, "1729-1737" },
460 "B. Hess and R.M. Scheek",
461 "Orientation restraints in molecular dynamics simulations using time and ensemble averaging",
463 164, 2003, "19-27" },
465 "A. K. Rappe and W. A. Goddard III",
466 "Charge Equillibration for Molecular Dynamics Simulations",
468 95, 1991, "3358-3363" },
470 "Y. Mu, P. H. Nguyen and G. Stock",
471 "Energy landscape of a small peptide revelaed by dihedral angle principal component analysis",
472 "Prot. Struct. Funct. Bioinf.",
475 "T. Okabe and M. Kawata and Y. Okamoto and M. Mikami",
476 "Replica-exchange {M}onte {C}arlo method for the isobaric-isothermal ensemble",
478 335, 2001, "435-439" },
480 "K. Hukushima and K. Nemoto",
481 "Exchange Monte Carlo Method and Application to Spin Glass Simulations",
482 "J. Phys. Soc. Jpn.",
483 65, 1996, "1604-1608" },
486 "Dipolar Relaxation and Nuclear Overhauser effects in nonrigid molecules: The effect of fluctuating internuclear distances",
488 72, 1980, "6035-6043" },
490 "P. Bultinck and W. Langenaeker and P. Lahorte and F. De Proft and P. Geerlings and M. Waroquier and J. P. Tollenaere",
491 "The electronegativity equalization method I: Parametrization and validation for atomic charge calculations",
493 106, 2002, "7887-7894" },
495 "Q. Y. Yang and K. A. Sharp",
496 "Atomic charge parameters for the finite difference Poisson-Boltzmann method using electronegativity neutralization",
497 "J. Chem. Theory Comput.",
498 2, 2006, "1152-1167" },
500 "D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen",
501 "GROMACS: Fast, Flexible and Free",
503 26, 2005, "1701-1719" },
505 "D. van der Spoel, P. J. van Maaren, P. Larsson and N. Timneanu",
506 "Thermodynamics of hydrogen bonding in hydrophilic and hydrophobic media",
508 110, 2006, "4393-4398" },
510 "D. van der Spoel and M. M. Seibert",
511 "Protein folding kinetics and thermodynamics from atomistic simulations",
512 "Phys. Rev. Letters",
513 96, 2006, "238102" },
516 "Transverse-current autocorrelation-function calculations of the shear viscosity for molecular liquids",
518 49, 1994, "359-366" },
520 "G. Bussi, D. Donadio and M. Parrinello",
521 "Canonical sampling through velocity rescaling",
523 126, 2007, "014101" },
525 "J. S. Hub and B. L. de Groot",
526 "Does CO2 permeate through Aquaporin-1?",
528 91, 2006, "842-848" },
530 "J. S. Hub and B. L. de Groot",
531 "Mechanism of selectivity in aquaporins and aquaglyceroporins",
533 105, 2008, "1198-1203" },
535 "M. S. Friedrichs, P. Eastman, V. Vaidyanathan, M. Houston, S. LeGrand, A. L. Beberg, D. L. Ensign, C. M. Bruns, and V. S. Pande",
536 "Accelerating Molecular Dynamic Simulation on Graphics Processing Units",
538 30, 2009, "864-872" },
540 "O. Engin, A. Villa, M. Sayar and B. Hess",
541 "Driving Forces for Adsorption of Amphiphilic Peptides to Air-Water Interface",
543 114, 2010, "11093" },
545 "S. Fritsch, C. Junghans and K. Kremer",
546 "Adaptive molecular simulation study on structure formation of toluene around C60 using Gromacs",
547 "J. Chem. Theo. Comp.",
550 "C. Junghans and S. Poblete",
551 "A reference implementation of the adaptive resolution scheme in ESPResSo",
555 "H. Wang, F. Dommert, C.Holm",
556 "Optimizing working parameters of the smooth particle mesh Ewald algorithm in terms of accuracy and efficiency",
558 133, 2010, "034117" },
560 "Y. Sugita, Y. Okamoto",
561 "Replica-exchange molecular dynamics method for protein folding",
563 314, 1999, "141-151" },
565 "C. Kutzner and J. Czub and H. Grubmuller",
566 "Keep it Flexible: Driving Macromolecular Rotary Motions in Atomistic Simulations with GROMACS",
567 "J. Chem. Theory Comput.",
568 7, 2011, "1381-1393" },
570 "M. Hoefling, N. Lima, D. Haenni, C.A.M. Seidel, B. Schuler, H. Grubmuller",
571 "Structural Heterogeneity and Quantitative FRET Efficiency Distributions of Polyprolines through a Hybrid Atomistic Simulation and Monte Carlo Approach",
575 "R. W. Hockney and J. W. Eastwood",
576 "Computer simulation using particles",
580 "V. Ballenegger, J.J. Cerda, and C. Holm",
581 "How to Convert SPME to P3M: Influence Functions and Error Estimates",
582 "J. Chem. Theory Comput.",
583 8, 2012, "936-947" },
585 "Garmay Yu, Shvetsov A, Karelov D, Lebedev D, Radulescu A, Petukhov M, Isaev-Ivanov V",
586 "Correlated motion of protein subdomains and large-scale conformational flexibility of RecA protein filament",
587 "Journal of Physics: Conference Series",
588 340, 2012, "012094" }
590 #define NSTR (int)asize(citedb)
595 #define LINE_WIDTH 79
600 for(index=0; (index<NSTR) && (strcmp(citedb[index].key,key) != 0); index++)
603 fprintf(fp,"\n++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++\n");
605 /* Insert newlines */
606 author = wrap_lines(citedb[index].author,LINE_WIDTH,0,FALSE);
607 title = wrap_lines(citedb[index].title,LINE_WIDTH,0,FALSE);
608 fprintf(fp,"%s\n%s\n%s %d (%d) pp. %s\n",
609 author,title,citedb[index].journal,
610 citedb[index].volume,citedb[index].year,
611 citedb[index].pages);
616 fprintf(fp,"Entry %s not found in citation database\n",key);
618 fprintf(fp,"-------- -------- --- Thank You --- -------- --------\n\n");
623 /* Version information generated at compile time. */
626 /* Fall back to statically defined version. */
627 static const char _gmx_ver_string[]="VERSION " VERSION;
630 const char *GromacsVersion()
632 return _gmx_ver_string;
635 void gmx_print_version_info(FILE *fp)
638 int cuda_driver,cuda_runtime;
641 fprintf(fp, "Gromacs version: %s\n", _gmx_ver_string);
643 fprintf(fp, "GIT SHA1 hash: %s\n", _gmx_full_git_hash);
644 /* Only print out the branch information if present.
645 * The generating script checks whether the branch point actually
646 * coincides with the hash reported above, and produces an empty string
648 if (_gmx_central_base_hash[0] != 0)
650 fprintf(fp, "Branched from: %s\n", _gmx_central_base_hash);
655 fprintf(fp, "Precision: double\n");
657 fprintf(fp, "Precision: single\n");
659 fprintf(fp, "Memory model: %lu bit\n",8*sizeof(void *));
661 #ifdef GMX_THREAD_MPI
662 fprintf(fp, "MPI library: thread_mpi\n");
663 #elif defined(GMX_MPI)
664 fprintf(fp, "MPI library: MPI\n");
666 fprintf(fp, "MPI library: none\n");
669 fprintf(fp, "OpenMP support: enabled\n");
671 fprintf(fp, "OpenMP support: disabled\n");
674 fprintf(fp, "GPU support: enabled\n");
676 fprintf(fp, "GPU support: disabled\n");
678 /* A preprocessor trick to avoid duplicating logic from vec.h */
679 #define gmx_stringify2(x) #x
680 #define gmx_stringify(x) gmx_stringify2(x)
681 fprintf(fp, "invsqrt routine: %s\n", gmx_stringify(gmx_invsqrt(x)));
682 fprintf(fp, "CPU acceleration: %s\n", GMX_CPU_ACCELERATION_STRING);
684 /* TODO: Would be nicer to wrap this in a gmx_fft_version() call, but
685 * since that is currently in mdlib, can wait for master. */
686 #ifdef GMX_FFT_FFTPACK
687 fprintf(fp, "FFT library: fftpack (built-in)\n");
688 #elif defined(GMX_FFT_FFTW3) && defined(GMX_NATIVE_WINDOWS)
689 fprintf(fp, "FFT library: %s\n", "fftw3");
690 #elif defined(GMX_FFT_FFTW3) && defined(GMX_DOUBLE)
691 fprintf(fp, "FFT library: %s\n", fftw_version);
692 #elif defined(GMX_FFT_FFTW3)
693 fprintf(fp, "FFT library: %s\n", fftwf_version);
694 #elif defined(GMX_FFT_MKL)
695 fprintf(fp, "FFT library: MKL\n");
697 fprintf(fp, "FFT library: unknown\n");
699 #ifdef GMX_LARGEFILES
700 fprintf(fp, "Large file support: enabled\n");
702 fprintf(fp, "Large file support: disabled\n");
705 fprintf(fp, "RDTSCP usage: enabled\n");
707 fprintf(fp, "RDTSCP usage: disabled\n");
710 fprintf(fp, "Built on: %s\n", BUILD_TIME);
711 fprintf(fp, "Built by: %s\n", BUILD_USER);
712 fprintf(fp, "Build OS/arch: %s\n", BUILD_HOST);
713 fprintf(fp, "Build CPU vendor: %s\n", BUILD_CPU_VENDOR);
714 fprintf(fp, "Build CPU brand: %s\n", BUILD_CPU_BRAND);
715 fprintf(fp, "Build CPU family: %d Model: %d Stepping: %d\n",
716 BUILD_CPU_FAMILY, BUILD_CPU_MODEL, BUILD_CPU_STEPPING);
717 /* TODO: The below strings can be quite long, so it would be nice to wrap
718 * them. Can wait for later, as the master branch has ready code to do all
720 fprintf(fp, "Build CPU features: %s\n", BUILD_CPU_FEATURES);
721 fprintf(fp, "C compiler: %s\n", BUILD_C_COMPILER);
722 fprintf(fp, "C compiler flags: %s\n", BUILD_CFLAGS);
723 if (BUILD_CXX_COMPILER[0] != '\0')
725 fprintf(fp, "C++ compiler: %s\n", BUILD_CXX_COMPILER);
726 fprintf(fp, "C++ compiler flags: %s\n", BUILD_CXXFLAGS);
729 /* MKL might be used for LAPACK/BLAS even if FFTs use FFTW, so keep it separate */
730 fprintf(fp, "Linked with Intel MKL version %s.%s.%s.\n",
731 __INTEL_MKL__,__INTEL_MKL_MINOR__,__INTEL_MKL_UPDATE__);
734 fprintf(fp, "CUDA compiler: %s\n",CUDA_NVCC_COMPILER_INFO);
736 cudaDriverGetVersion(&cuda_driver);
738 cudaRuntimeGetVersion(&cuda_runtime);
739 fprintf(fp, "CUDA driver: %d.%d\n",cuda_driver/1000, cuda_driver%100);
740 fprintf(fp, "CUDA runtime: %d.%d\n",cuda_runtime/1000, cuda_runtime%100);