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mahmoodn

gromacs-nb-cpu-pme-gpu-error

Mar 2nd, 2018
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  1. mahmood@orca:lysozyme$ gmx mdrun -nobackup -nb cpu -pme gpu -deffnm md_0_1
  2. :-) GROMACS - gmx mdrun, 2018 (-:
  3.  
  4. GROMACS is written by:
  5. Emile Apol Rossen Apostolov Herman J.C. Berendsen Par Bjelkmar
  6. Aldert van Buuren Rudi van Drunen Anton Feenstra Gerrit Groenhof
  7. Christoph Junghans Anca Hamuraru Vincent Hindriksen Dimitrios Karkoulis
  8. Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson
  9. Justin A. Lemkul Viveca Lindahl Magnus Lundborg Pieter Meulenhoff
  10. Erik Marklund Teemu Murtola Szilard Pall Sander Pronk
  11. Roland Schulz Alexey Shvetsov Michael Shirts Alfons Sijbers
  12. Peter Tieleman Teemu Virolainen Christian Wennberg Maarten Wolf
  13. and the project leaders:
  14. Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
  15.  
  16. Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  17. Copyright (c) 2001-2017, The GROMACS development team at
  18. Uppsala University, Stockholm University and
  19. the Royal Institute of Technology, Sweden.
  20. check out http://www.gromacs.org for more information.
  21.  
  22. GROMACS is free software; you can redistribute it and/or modify it
  23. under the terms of the GNU Lesser General Public License
  24. as published by the Free Software Foundation; either version 2.1
  25. of the License, or (at your option) any later version.
  26.  
  27. GROMACS: gmx mdrun, version 2018
  28. Executable: /usr/local/gromacs/bin/gmx
  29. Data prefix: /usr/local/gromacs
  30. Working dir: /home/mahmood/gromacs-2018/bench/lysozyme
  31. Command line:
  32. gmx mdrun -nobackup -nb cpu -pme gpu -deffnm md_0_1
  33.  
  34. Reading file md_0_1.tpr, VERSION 2018 (single precision)
  35.  
  36. -------------------------------------------------------
  37. Program: gmx mdrun, version 2018
  38. Source file: src/gromacs/taskassignment/decidegpuusage.cpp (line 341)
  39. Function: bool gmx::decideWhetherToUseGpusForPme(bool, gmx::TaskTarget, const std::vector<int>&, bool, int, int, bool)
  40.  
  41. Feature not implemented:
  42. The PME on the GPU is only supported when nonbonded interactions run on GPUs
  43. also.
  44.  
  45. For more information and tips for troubleshooting, please check the GROMACS
  46. website at http://www.gromacs.org/Documentation/Errors
  47. -------------------------------------------------------
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