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Christian Blau, 12/17/2019 10:51 AM

 
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        :-) GROMACS - gmx mdrun, 2020-beta3-dev-20191217-e272d59e47 (-:
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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      Artem Zhmurov   
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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) 2001-2019, 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 mdrun, version 2020-beta3-dev-20191217-e272d59e47
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Executable:   /home/cblau/local/gromacs/bin/gmx
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Data prefix:  /home/cblau/local/gromacs
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Working dir:  /home/cblau/Projects/checkpoint
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Process ID:   28875
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Command line:
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  gmx mdrun
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GROMACS version:    2020-beta3-dev-20191217-e272d59e47
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GIT SHA1 hash:      e272d59e473f491d903474f519b7985509dd0634
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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:        CUDA
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SIMD instructions:  AVX_256
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FFT library:        fftw-3.3.7-sse2-avx
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RDTSCP usage:       enabled
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TNG support:        enabled
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Hwloc support:      hwloc-1.11.9
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Tracing support:    disabled
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C compiler:         /usr/bin/cc GNU 7.4.0
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C compiler flags:   -mavx -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wpointer-arith -Wundef -fexcess-precision=fast -funroll-all-loops -Wno-array-bounds -fopenmp
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C++ compiler:       /usr/bin/c++ GNU 7.4.0
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C++ compiler flags: -mavx -Wall -Wextra -Wno-missing-field-initializers -Wpointer-arith -Wmissing-declarations -Wundef -fexcess-precision=fast -funroll-all-loops -Wno-array-bounds -fopenmp
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CUDA compiler:      /opt/tcbsys/cuda/10.0/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) 2005-2018 NVIDIA Corporation;Built on Sat_Aug_25_21:08:01_CDT_2018;Cuda compilation tools, release 10.0, V10.0.130
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CUDA compiler flags:-std=c++14;-gencode;arch=compute_30,code=sm_30;-gencode;arch=compute_35,code=sm_35;-gencode;arch=compute_37,code=sm_37;-gencode;arch=compute_50,code=sm_50;-gencode;arch=compute_52,code=sm_52;-gencode;arch=compute_60,code=sm_60;-gencode;arch=compute_61,code=sm_61;-gencode;arch=compute_70,code=sm_70;-gencode;arch=compute_35,code=compute_35;-gencode;arch=compute_50,code=compute_50;-gencode;arch=compute_52,code=compute_52;-gencode;arch=compute_60,code=compute_60;-gencode;arch=compute_61,code=compute_61;-gencode;arch=compute_70,code=compute_70;-gencode;arch=compute_75,code=compute_75;-use_fast_math;-D_FORCE_INLINES;-mavx -Wall -Wextra -Wno-missing-field-initializers -Wpointer-arith -Wmissing-declarations -Wundef -fexcess-precision=fast -funroll-all-loops -Wno-array-bounds -fopenmp
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CUDA driver:        10.20
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CUDA runtime:       10.0
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Running on 1 node with total 4 cores, 8 logical cores, 1 compatible GPU
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Hardware detected:
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  CPU info:
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    Vendor: Intel
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    Brand:  Intel(R) Core(TM) i7-3770 CPU @ 3.40GHz
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    Family: 6   Model: 58   Stepping: 9
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    Features: aes apic avx clfsh cmov cx8 cx16 f16c htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic
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  Hardware topology: Full, with devices
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    Sockets, cores, and logical processors:
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      Socket  0: [   0   4] [   1   5] [   2   6] [   3   7]
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    Numa nodes:
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      Node  0 (8311771136 bytes mem):   0   1   2   3   4   5   6   7
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      Latency:
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               0
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         0  1.00
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    Caches:
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      L1: 32768 bytes, linesize 64 bytes, assoc. 8, shared 2 ways
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      L2: 262144 bytes, linesize 64 bytes, assoc. 8, shared 2 ways
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      L3: 8388608 bytes, linesize 64 bytes, assoc. 16, shared 8 ways
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    PCI devices:
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      0000:01:00.0  Id: 10de:1401  Class: 0x0300  Numa: 0
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      0000:03:00.0  Id: 10ec:8168  Class: 0x0200  Numa: 0
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      0000:00:1f.2  Id: 8086:1e02  Class: 0x0106  Numa: 0
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  GPU info:
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    Number of GPUs detected: 1
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    #0: NVIDIA GeForce GTX 960, compute cap.: 5.2, ECC:  no, stat: compatible
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++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
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M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E.
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Lindahl
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GROMACS: High performance molecular simulations through multi-level
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parallelism from laptops to supercomputers
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SoftwareX 1 (2015) pp. 19-25
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-------- -------- --- Thank You --- -------- --------
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++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
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S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl
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Tackling Exascale Software Challenges in Molecular Dynamics Simulations with
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GROMACS
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In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27
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-------- -------- --- Thank You --- -------- --------
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++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
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S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R.
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Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl
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GROMACS 4.5: a high-throughput and highly parallel open source molecular
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simulation toolkit
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Bioinformatics 29 (2013) pp. 845-54
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-------- -------- --- Thank You --- -------- --------
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++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
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B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
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GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
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molecular simulation
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J. Chem. Theory Comput. 4 (2008) pp. 435-447
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-------- -------- --- Thank You --- -------- --------
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++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
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D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
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Berendsen
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GROMACS: Fast, Flexible and Free
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J. Comp. Chem. 26 (2005) pp. 1701-1719
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-------- -------- --- Thank You --- -------- --------
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++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
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E. Lindahl and B. Hess and D. van der Spoel
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GROMACS 3.0: A package for molecular simulation and trajectory analysis
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J. Mol. Mod. 7 (2001) pp. 306-317
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-------- -------- --- Thank You --- -------- --------
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++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
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H. J. C. Berendsen, D. van der Spoel and R. van Drunen
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GROMACS: A message-passing parallel molecular dynamics implementation
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Comp. Phys. Comm. 91 (1995) pp. 43-56
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-------- -------- --- Thank You --- -------- --------
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Input Parameters:
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   integrator                     = md
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   tinit                          = 0
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   dt                             = 0.001
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   nsteps                         = 100000
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   init-step                      = 0
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   simulation-part                = 1
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   comm-mode                      = Linear
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   nstcomm                        = 100
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   bd-fric                        = 0
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   ld-seed                        = 2060839415
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   emtol                          = 10
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   emstep                         = 0.01
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   niter                          = 20
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   fcstep                         = 0
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   nstcgsteep                     = 1000
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   nbfgscorr                      = 10
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   rtpi                           = 0.05
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   nstxout                        = 0
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   nstvout                        = 0
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   nstfout                        = 0
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   nstlog                         = 1000
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   nstcalcenergy                  = 100
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   nstenergy                      = 1000
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   nstxout-compressed             = 0
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   compressed-x-precision         = 1000
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   cutoff-scheme                  = Verlet
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   nstlist                        = 10
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   pbc                            = xyz
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   periodic-molecules             = false
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   verlet-buffer-tolerance        = -1
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   rlist                          = 0.44
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   coulombtype                    = Cut-off
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   coulomb-modifier               = Potential-shift
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   rcoulomb-switch                = 0
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   rcoulomb                       = 0.4
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   epsilon-r                      = 1
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   epsilon-rf                     = inf
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   vdw-type                       = Cut-off
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   vdw-modifier                   = Potential-shift
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   rvdw-switch                    = 0
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   rvdw                           = 0.4
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   DispCorr                       = No
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   table-extension                = 1
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   fourierspacing                 = 0.12
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   fourier-nx                     = 0
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   fourier-ny                     = 0
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   fourier-nz                     = 0
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   pme-order                      = 4
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   ewald-rtol                     = 1e-05
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   ewald-rtol-lj                  = 0.001
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   lj-pme-comb-rule               = Geometric
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   ewald-geometry                 = 0
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   epsilon-surface                = 0
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   tcoupl                         = No
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   nsttcouple                     = -1
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   nh-chain-length                = 0
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   print-nose-hoover-chain-variables = false
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   pcoupl                         = No
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   pcoupltype                     = Isotropic
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   nstpcouple                     = -1
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   tau-p                          = 1
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   compressibility (3x3):
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      compressibility[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
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      compressibility[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
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      compressibility[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
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   ref-p (3x3):
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      ref-p[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
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      ref-p[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
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      ref-p[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
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   refcoord-scaling               = No
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   posres-com (3):
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      posres-com[0]= 0.00000e+00
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      posres-com[1]= 0.00000e+00
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      posres-com[2]= 0.00000e+00
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   posres-comB (3):
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      posres-comB[0]= 0.00000e+00
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      posres-comB[1]= 0.00000e+00
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      posres-comB[2]= 0.00000e+00
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   QMMM                           = false
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   QMconstraints                  = 0
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   QMMMscheme                     = 0
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   MMChargeScaleFactor            = 1
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qm-opts:
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   ngQM                           = 0
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   constraint-algorithm           = Lincs
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   continuation                   = false
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   Shake-SOR                      = false
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   shake-tol                      = 0.0001
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   lincs-order                    = 4
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   lincs-iter                     = 1
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   lincs-warnangle                = 30
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   nwall                          = 0
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   wall-type                      = 9-3
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   wall-r-linpot                  = -1
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   wall-atomtype[0]               = -1
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   wall-atomtype[1]               = -1
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   wall-density[0]                = 0
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   wall-density[1]                = 0
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   wall-ewald-zfac                = 3
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   pull                           = false
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   awh                            = false
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   rotation                       = false
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   interactiveMD                  = false
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   disre                          = No
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   disre-weighting                = Conservative
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   disre-mixed                    = false
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   dr-fc                          = 1000
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   dr-tau                         = 0
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   nstdisreout                    = 100
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   orire-fc                       = 0
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   orire-tau                      = 0
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   nstorireout                    = 100
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   free-energy                    = no
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   cos-acceleration               = 0
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   deform (3x3):
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      deform[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
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      deform[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
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      deform[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
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   simulated-tempering            = false
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   swapcoords                     = no
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   userint1                       = 0
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   userint2                       = 0
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   userint3                       = 0
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   userint4                       = 0
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   userreal1                      = 0
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   userreal2                      = 0
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   userreal3                      = 0
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   userreal4                      = 0
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   applied-forces:
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     electric-field:
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       x:
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         E0                       = 0
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         omega                    = 0
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         t0                       = 0
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         sigma                    = 0
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       y:
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         E0                       = 0
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         omega                    = 0
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         t0                       = 0
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         sigma                    = 0
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       z:
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         E0                       = 0
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         omega                    = 0
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         t0                       = 0
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         sigma                    = 0
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     density-guided-simulation:
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       active                     = false
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       group                      = protein
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       similarity-measure         = inner-product
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       atom-spreading-weight      = unity
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       force-constant             = 1e+09
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       gaussian-transform-spreading-width = 0.2
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       gaussian-transform-spreading-range-in-multiples-of-width = 4
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       reference-density-filename = reference.mrc
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       nst                        = 1
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       normalize-densities        = true
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       adaptive-force-scaling     = false
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       adaptive-force-scaling-time-constant = 4
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grpopts:
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   nrdf:        1293
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   ref-t:           0
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   tau-t:           0
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annealing:          No
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annealing-npoints:           0
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   acc:	           0           0           0
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   nfreeze:           N           N           N
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   energygrp-flags[  0]: 0
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For optimal performance with a GPU nstlist (now 10) should be larger.
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The optimum depends on your CPU and GPU resources.
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You might want to try several nstlist values.
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Can not increase nstlist because an NVE ensemble is used
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1 GPU selected for this run.
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Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:
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  PP:0
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PP tasks will do (non-perturbed) short-ranged interactions on the GPU
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Using 1 MPI thread
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Non-default thread affinity set, disabling internal thread affinity
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Using 8 OpenMP threads 
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System total charge: 0.000
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Potential shift: LJ r^-12: -5.960e+04 r^-6: -2.441e+02, Coulomb -2e+00
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Using GPU 8x8 nonbonded short-range kernels
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Using a 8x8 pair-list setup:
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  updated every 10 steps, buffer 0.040 nm, rlist 0.440 nm
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Using geometric Lennard-Jones combination rule
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Removing pbc first time
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++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
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S. Miyamoto and P. A. Kollman
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SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid
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Water Models
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J. Comp. Chem. 13 (1992) pp. 952-962
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-------- -------- --- Thank You --- -------- --------
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There are: 648 Atoms
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Updating coordinates on the GPU.
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Constraining the starting coordinates (step 0)
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Constraining the coordinates at t0-dt (step 0)
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Center of mass motion removal mode is Linear
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We have the following groups for center of mass motion removal:
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  0:  rest
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RMS relative constraint deviation after constraining: 0.00e+00
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Initial temperature: 1.95628e-08 K
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Started mdrun on rank 0 Tue Dec 17 10:49:11 2019
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           Step           Time
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              0        0.00000
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   Energies (kJ/mol)
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        LJ (SR)   Coulomb (SR)      Potential    Kinetic En.   Total Energy
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    2.93142e+03   -1.09619e+04   -8.03045e+03    1.37375e+01   -8.01672e+03
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    Temperature Pressure (bar)
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    2.55568e+00   -1.37848e+04
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           Step           Time
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           1000        1.00000
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   Energies (kJ/mol)
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        LJ (SR)   Coulomb (SR)      Potential    Kinetic En.   Total Energy
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    3.09451e+03   -1.43732e+04   -1.12787e+04    3.61009e+03   -7.66856e+03
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    Temperature Pressure (bar)
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    6.71607e+02    1.41861e+04
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           Step           Time
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           2000        2.00000
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   Energies (kJ/mol)
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        LJ (SR)   Coulomb (SR)      Potential    Kinetic En.   Total Energy
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    2.72912e+03   -1.37179e+04   -1.09887e+04    3.79793e+03   -7.19082e+03
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    Temperature Pressure (bar)
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    7.06552e+02    1.46393e+04
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           Step           Time
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           3000        3.00000
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   Energies (kJ/mol)
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        LJ (SR)   Coulomb (SR)      Potential    Kinetic En.   Total Energy
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    2.58274e+03   -1.31525e+04   -1.05697e+04    3.85196e+03   -6.71777e+03
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    Temperature Pressure (bar)
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    7.16603e+02    1.72749e+04
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           Step           Time
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           4000        4.00000
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   Energies (kJ/mol)
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        LJ (SR)   Coulomb (SR)      Potential    Kinetic En.   Total Energy
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    2.88881e+03   -1.34666e+04   -1.05778e+04    4.25911e+03   -6.31872e+03
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    Temperature Pressure (bar)
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    7.92348e+02    1.09374e+04
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           Step           Time
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           5000        5.00000
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   Energies (kJ/mol)
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        LJ (SR)   Coulomb (SR)      Potential    Kinetic En.   Total Energy
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    2.85885e+03   -1.28836e+04   -1.00247e+04    4.31353e+03   -5.71121e+03
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    Temperature Pressure (bar)
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    8.02473e+02    1.26742e+04
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           Step           Time
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           6000        6.00000
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   Energies (kJ/mol)
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        LJ (SR)   Coulomb (SR)      Potential    Kinetic En.   Total Energy
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    2.78927e+03   -1.24307e+04   -9.64147e+03    4.50624e+03   -5.13524e+03
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    Temperature Pressure (bar)
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    8.38323e+02    1.73657e+04
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           Step           Time
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           7000        7.00000
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   Energies (kJ/mol)
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        LJ (SR)   Coulomb (SR)      Potential    Kinetic En.   Total Energy
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    2.86581e+03   -1.23316e+04   -9.46578e+03    4.86776e+03   -4.59802e+03
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    Temperature Pressure (bar)
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    9.05580e+02    1.64274e+04
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           Step           Time
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           8000        8.00000
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   Energies (kJ/mol)
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        LJ (SR)   Coulomb (SR)      Potential    Kinetic En.   Total Energy
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    2.63140e+03   -1.15855e+04   -8.95410e+03    4.88790e+03   -4.06619e+03
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    Temperature Pressure (bar)
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    9.09326e+02    1.84890e+04
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           Step           Time
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           9000        9.00000
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   Energies (kJ/mol)
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        LJ (SR)   Coulomb (SR)      Potential    Kinetic En.   Total Energy
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    2.84954e+03   -1.15033e+04   -8.65377e+03    5.18415e+03   -3.46962e+03
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    Temperature Pressure (bar)
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    9.64439e+02    1.83509e+04
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           Step           Time
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          10000       10.00000
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   Energies (kJ/mol)
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        LJ (SR)   Coulomb (SR)      Potential    Kinetic En.   Total Energy
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    2.42805e+03   -1.11490e+04   -8.72094e+03    5.76249e+03   -2.95845e+03
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    Temperature Pressure (bar)
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    1.07203e+03    1.92926e+04
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           Step           Time
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          11000       11.00000
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   Energies (kJ/mol)
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        LJ (SR)   Coulomb (SR)      Potential    Kinetic En.   Total Energy
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    2.76504e+03   -1.03742e+04   -7.60911e+03    5.34032e+03   -2.26879e+03
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    Temperature Pressure (bar)
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    9.93493e+02    2.29878e+04
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           Step           Time
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          12000       12.00000
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   Energies (kJ/mol)
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        LJ (SR)   Coulomb (SR)      Potential    Kinetic En.   Total Energy
474
    2.79032e+03   -1.02957e+04   -7.50534e+03    5.85611e+03   -1.64923e+03
475
    Temperature Pressure (bar)
476
    1.08945e+03    1.73375e+04
477

    
478
           Step           Time
479
          13000       13.00000
480

    
481
   Energies (kJ/mol)
482
        LJ (SR)   Coulomb (SR)      Potential    Kinetic En.   Total Energy
483
    3.02691e+03   -1.01611e+04   -7.13423e+03    6.39303e+03   -7.41198e+02
484
    Temperature Pressure (bar)
485
    1.18934e+03    3.30836e+04
486

    
487
           Step           Time
488
          14000       14.00000
489

    
490
   Energies (kJ/mol)
491
        LJ (SR)   Coulomb (SR)      Potential    Kinetic En.   Total Energy
492
    2.84498e+03   -9.55696e+03   -6.71198e+03    6.90069e+03    1.88710e+02
493
    Temperature Pressure (bar)
494
    1.28378e+03    2.57158e+04
495

    
496
           Step           Time
497
          15000       15.00000
498

    
499
   Energies (kJ/mol)
500
        LJ (SR)   Coulomb (SR)      Potential    Kinetic En.   Total Energy
501
    2.91271e+03   -9.42695e+03   -6.51424e+03    7.70580e+03    1.19156e+03
502
    Temperature Pressure (bar)
503
    1.43356e+03    2.43711e+04
504

    
505
           Step           Time
506
          16000       16.00000
507

    
508
   Energies (kJ/mol)
509
        LJ (SR)   Coulomb (SR)      Potential    Kinetic En.   Total Energy
510
    3.00453e+03   -8.99770e+03   -5.99317e+03    8.08913e+03    2.09596e+03
511
    Temperature Pressure (bar)
512
    1.50487e+03    2.31104e+04
513

    
514
           Step           Time
515
          17000       17.00000
516

    
517
   Energies (kJ/mol)
518
        LJ (SR)   Coulomb (SR)      Potential    Kinetic En.   Total Energy
519
    3.17957e+03   -8.37936e+03   -5.19979e+03    8.52080e+03    3.32101e+03
520
    Temperature Pressure (bar)
521
    1.58518e+03    3.14317e+04
522

    
523
           Step           Time
524
          18000       18.00000
525

    
526
   Energies (kJ/mol)
527
        LJ (SR)   Coulomb (SR)      Potential    Kinetic En.   Total Energy
528
    3.18359e+03   -7.12242e+03   -3.93882e+03    8.84251e+03    4.90369e+03
529
    Temperature Pressure (bar)
530
    1.64503e+03    3.44225e+04
531

    
532
           Step           Time
533
          19000       19.00000
534

    
535
   Energies (kJ/mol)
536
        LJ (SR)   Coulomb (SR)      Potential    Kinetic En.   Total Energy
537
    3.31382e+03   -7.01331e+03   -3.69949e+03    1.04304e+04    6.73093e+03
538
    Temperature Pressure (bar)
539
    1.94044e+03    3.29854e+04
540

    
541
           Step           Time
542
          20000       20.00000
543

    
544
   Energies (kJ/mol)
545
        LJ (SR)   Coulomb (SR)      Potential    Kinetic En.   Total Energy
546
    3.34914e+03   -6.37091e+03   -3.02177e+03    1.21699e+04    9.14812e+03
547
    Temperature Pressure (bar)
548
    2.26404e+03    3.90271e+04
549

    
550
           Step           Time
551
          21000       21.00000
552

    
553
   Energies (kJ/mol)
554
        LJ (SR)   Coulomb (SR)      Potential    Kinetic En.   Total Energy
555
    3.50442e+03   -5.75605e+03   -2.25163e+03    1.39791e+04    1.17275e+04
556
    Temperature Pressure (bar)
557
    2.60061e+03    4.37015e+04
558

    
559
           Step           Time
560
          22000       22.00000
561

    
562
   Energies (kJ/mol)
563
        LJ (SR)   Coulomb (SR)      Potential    Kinetic En.   Total Energy
564
    4.17701e+03   -5.27492e+03   -1.09791e+03    1.62638e+04    1.51659e+04
565
    Temperature Pressure (bar)
566
    3.02566e+03    5.53052e+04
567

    
568
           Step           Time
569
          23000       23.00000
570

    
571
   Energies (kJ/mol)
572
        LJ (SR)   Coulomb (SR)      Potential    Kinetic En.   Total Energy
573
    4.42807e+03   -4.19982e+03    2.28243e+02    1.97079e+04    1.99362e+04
574
    Temperature Pressure (bar)
575
    3.66639e+03    6.32303e+04
576

    
577
           Step           Time
578
          24000       24.00000
579

    
580
   Energies (kJ/mol)
581
        LJ (SR)   Coulomb (SR)      Potential    Kinetic En.   Total Energy
582
    5.83839e+03   -3.98093e+03    1.85746e+03    2.31646e+04    2.50221e+04
583
    Temperature Pressure (bar)
584
    4.30945e+03    8.01440e+04
585

    
586
           Step           Time
587
          25000       25.00000
588

    
589
   Energies (kJ/mol)
590
        LJ (SR)   Coulomb (SR)      Potential    Kinetic En.   Total Energy
591
    6.87114e+03   -3.68790e+03    3.18324e+03    2.89836e+04    3.21669e+04
592
    Temperature Pressure (bar)
593
    5.39200e+03    9.79540e+04
594

    
595
           Step           Time
596
          26000       26.00000
597

    
598
   Energies (kJ/mol)
599
        LJ (SR)   Coulomb (SR)      Potential    Kinetic En.   Total Energy
600
    7.02864e+03   -1.66901e+03    5.35963e+03    3.71571e+04    4.25167e+04
601
    Temperature Pressure (bar)
602
    6.91256e+03    1.12568e+05
603

    
604
           Step           Time
605
          27000       27.00000
606

    
607
   Energies (kJ/mol)
608
        LJ (SR)   Coulomb (SR)      Potential    Kinetic En.   Total Energy
609
    7.71094e+03   -2.17331e+03    5.53763e+03    5.45405e+04    6.00782e+04
610
    Temperature Pressure (bar)
611
    1.01465e+04    1.35852e+05
612

    
613
           Step           Time
614
          28000       28.00000
615

    
616
   Energies (kJ/mol)
617
        LJ (SR)   Coulomb (SR)      Potential    Kinetic En.   Total Energy
618
    9.20287e+03   -1.08804e+03    8.11483e+03    7.75913e+04    8.57061e+04
619
    Temperature Pressure (bar)
620
    1.44348e+04    1.66815e+05
621

    
622
           Step           Time
623
          29000       29.00000
624

    
625
   Energies (kJ/mol)
626
        LJ (SR)   Coulomb (SR)      Potential    Kinetic En.   Total Energy
627
    1.32263e+04   -5.47063e+02    1.26793e+04    1.10177e+05    1.22856e+05
628
    Temperature Pressure (bar)
629
    2.04969e+04    2.36359e+05
630

    
631
           Step           Time
632
          30000       30.00000
633

    
634
   Energies (kJ/mol)
635
        LJ (SR)   Coulomb (SR)      Potential    Kinetic En.   Total Energy
636
    1.70156e+04   -8.26196e+02    1.61894e+04    1.59728e+05    1.75918e+05
637
    Temperature Pressure (bar)
638
    2.97152e+04    3.04593e+05
639

    
640
           Step           Time
641
          31000       31.00000
642

    
643
   Energies (kJ/mol)
644
        LJ (SR)   Coulomb (SR)      Potential    Kinetic En.   Total Energy
645
    1.73396e+04   -5.49967e+02    1.67897e+04    2.29763e+05    2.46552e+05
646
    Temperature Pressure (bar)
647
    4.27442e+04    3.89935e+05
648