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