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:-) GROMACS - gmx, 2019.1 (-:
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GROMACS is written by:
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Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen
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Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd
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Aldert van Buuren Rudi van Drunen Anton Feenstra Alan Gray
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Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang
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Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis
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Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson
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Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund
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Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall
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Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov
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Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen
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Christian Wennberg Maarten Wolf
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and the project leaders:
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Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
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Copyright (c) 1991-2000, University of Groningen, The Netherlands.
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Copyright (c) 2001-2018, The GROMACS development team at
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Uppsala University, Stockholm University and
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the Royal Institute of Technology, Sweden.
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check out http://www.gromacs.org for more information.
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GROMACS is free software; you can redistribute it and/or modify it
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under the terms of the GNU Lesser General Public License
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as published by the Free Software Foundation; either version 2.1
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of the License, or (at your option) any later version.
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GROMACS: gmx, version 2019.1
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Executable: /dev/shm/gromacs-2019.1/bin/./gmx
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Data prefix: /dev/shm/gromacs-2019.1 (source tree)
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Working dir: /dev/shm/gromacs-2019.1/bin
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Command line:
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gmx -version
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GROMACS version: 2019.1
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Precision: single
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Memory model: 64 bit
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MPI library: thread_mpi
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OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64)
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GPU support: disabled
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SIMD instructions: AVX_256
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FFT library: Intel MKL
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RDTSCP usage: enabled
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TNG support: enabled
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Hwloc support: hwloc-1.11.8
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Tracing support: disabled
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C compiler: /apps/noarch/intel-psxe/2018_update3/compilers_and_libraries_2018.3.222/linux/bin/intel64/icc Intel 18.0.3.20180410
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C compiler flags: -mavx -mkl=sequential -std=gnu99 -O3 -DNDEBUG -ip -funroll-all-loops -alias-const -ansi-alias -no-prec-div -fimf-domain-exclusion=14 -qoverride-limits
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C++ compiler: /apps/noarch/intel-psxe/2018_update3/compilers_and_libraries_2018.3.222/linux/bin/intel64/icpc Intel 18.0.3.20180410
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C++ compiler flags: -mavx -mkl=sequential -std=c++11 -O3 -DNDEBUG -ip -funroll-all-loops -alias-const -ansi-alias -no-prec-div -fimf-domain-exclusion=14 -qoverride-limits
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