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200ns-NVT-Eq-from-200ns.log

Tai Bui, 04/18/2018 06:11 PM

 
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Log file opened on Wed Apr 18 11:45:48 2018
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Host: TB  pid: 43871  rank ID: 0  number of ranks:  1
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                      :-) GROMACS - gmx mdrun, 2018.1 (-:
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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    Aldert van Buuren   Rudi van Drunen     Anton Feenstra  
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  Gerrit Groenhof    Aleksei Iupinov   Christoph Junghans   Anca Hamuraru   
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 Vincent Hindriksen Dimitrios Karkoulis    Peter Kasson        Jiri Kraus    
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  Carsten Kutzner      Per Larsson      Justin A. Lemkul    Viveca Lindahl  
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  Magnus Lundborg   Pieter Meulenhoff    Erik Marklund      Teemu Murtola   
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    Szilard Pall       Sander Pronk      Roland Schulz     Alexey Shvetsov  
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   Michael Shirts     Alfons Sijbers     Peter Tieleman    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) 2001-2017, 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 2018.1
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Executable:   /home/tai/gromacs/gromacs-2018.1/bin/gmx_mpi
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Data prefix:  /home/tai/gromacs/gromacs-2018.1
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Working dir:  /media/tai/HD4/BTX/NoAAs/Benzene/Equi_from_cori/257K
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Command line:
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  gmx_mpi mdrun -deffnm 200ns-NVT-Eq-from-200ns -pin on -pinoffset 24 -ntomp 12 -gpu_id 1 -v -pinstride 1
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GROMACS version:    2018.1
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Precision:          single
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Memory model:       64 bit
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MPI library:        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:  AVX2_256
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FFT library:        fftw-3.3.5-fma-sse2-avx-avx2-avx2_128-avx512
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RDTSCP usage:       enabled
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TNG support:        enabled
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Hwloc support:      disabled
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Tracing support:    disabled
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Built on:           2018-04-07 12:42:49
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Built by:           tai@TB [CMAKE]
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Build OS/arch:      Linux 4.13.0-37-generic x86_64
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Build CPU vendor:   Intel
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Build CPU brand:    Intel(R) Xeon(R) CPU E5-2683 v3 @ 2.00GHz
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Build CPU family:   6   Model: 63   Stepping: 2
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Build CPU features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic
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C compiler:         /usr/bin/cc GNU 5.4.0
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C compiler flags:    -march=core-avx2     -O3 -DNDEBUG -funroll-all-loops -fexcess-precision=fast  
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C++ compiler:       /usr/bin/c++ GNU 5.4.0
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C++ compiler flags:  -march=core-avx2    -std=c++11   -O3 -DNDEBUG -funroll-all-loops -fexcess-precision=fast  
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CUDA compiler:      /usr/local/cuda/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) 2005-2017 NVIDIA Corporation;Built on Fri_Nov__3_21:07:56_CDT_2017;Cuda compilation tools, release 9.1, V9.1.85
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CUDA compiler flags:-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_70,code=compute_70;-use_fast_math;-D_FORCE_INLINES;; ;-march=core-avx2;-std=c++11;-O3;-DNDEBUG;-funroll-all-loops;-fexcess-precision=fast;
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CUDA driver:        9.10
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CUDA runtime:       9.10
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Running on 1 node with total 28 cores, 56 logical cores, 2 compatible GPUs
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Hardware detected on host TB (the node of MPI rank 0):
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  CPU info:
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    Vendor: Intel
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    Brand:  Intel(R) Xeon(R) CPU E5-2683 v3 @ 2.00GHz
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    Family: 6   Model: 63   Stepping: 2
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    Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic
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  Hardware topology: Basic
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    Sockets, cores, and logical processors:
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      Socket  0: [   0  28] [   1  29] [   2  30] [   3  31] [   4  32] [   5  33] [   6  34] [   7  35] [   8  36] [   9  37] [  10  38] [  11  39] [  12  40] [  13  41]
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      Socket  1: [  14  42] [  15  43] [  16  44] [  17  45] [  18  46] [  19  47] [  20  48] [  21  49] [  22  50] [  23  51] [  24  52] [  25  53] [  26  54] [  27  55]
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  GPU info:
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    Number of GPUs detected: 2
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    #0: NVIDIA GeForce GTX 1080, compute cap.: 6.1, ECC:  no, stat: compatible
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    #1: NVIDIA GeForce GTX 1080, compute cap.: 6.1, 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                             = 0.002
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   nsteps                         = 100000000
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   init-step                      = 0
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   simulation-part                = 1
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   comm-mode                      = None
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   nstcomm                        = 0
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   bd-fric                        = 0
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   ld-seed                        = 1993
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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                        = 10000
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   nstvout                        = 0
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   nstfout                        = 0
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   nstlog                         = 10000
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   nstcalcenergy                  = 100
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   nstenergy                      = 1000
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   nstxout-compressed             = 1000
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   compressed-x-precision         = 100000
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   cutoff-scheme                  = Verlet
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   nstlist                        = 10
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   ns-type                        = Grid
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   pbc                            = xyz
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   periodic-molecules             = false
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   verlet-buffer-tolerance        = 0.005
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   rlist                          = 1.4
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   coulombtype                    = PME
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   coulomb-modifier               = Potential-shift
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   rcoulomb-switch                = 0
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   rcoulomb                       = 1.4
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   epsilon-r                      = 1
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   epsilon-rf                     = 1
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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                           = 1.4
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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                     = 44
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   fourier-ny                     = 44
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   fourier-nz                     = 192
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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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   implicit-solvent               = No
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   gb-algorithm                   = Still
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   nstgbradii                     = 1
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   rgbradii                       = 2
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   gb-epsilon-solvent             = 80
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   gb-saltconc                    = 0
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   gb-obc-alpha                   = 1
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   gb-obc-beta                    = 0.8
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   gb-obc-gamma                   = 4.85
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   gb-dielectric-offset           = 0.009
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   sa-algorithm                   = Ace-approximation
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   sa-surface-tension             = 2.092
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   tcoupl                         = Nose-Hoover
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   nsttcouple                     = 10
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   nh-chain-length                = 1
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   print-nose-hoover-chain-variables = false
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   pcoupl                         = No
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   pcoupltype                     = Semiisotropic
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   nstpcouple                     = -1
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   tau-p                          = 5
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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                   = true
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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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grpopts:
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   nrdf:       16680       36640
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   ref-t:         257         257
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   tau-t:         0.5         0.5
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annealing:          No          No
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annealing-npoints:           0           0
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   acc:	           0           0           0
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   nfreeze:           Y           Y           Y           N           N           N
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   energygrp-flags[  0]: 0
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Changing nstlist from 10 to 100, rlist from 1.4 to 1.405
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Using 1 MPI process
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Using 12 OpenMP threads 
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1 GPU auto-selected for this run.
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Mapping of GPU IDs to the 2 GPU tasks in the 1 rank on this node:
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  PP:1,PME:1
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Applying core pinning offset 24
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Pinning threads with a user-specified logical core stride of 1
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System total charge: 0.000
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Will do PME sum in reciprocal space for electrostatic interactions.
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++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
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U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen 
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A smooth particle mesh Ewald method
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J. Chem. Phys. 103 (1995) pp. 8577-8592
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-------- -------- --- Thank You --- -------- --------
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Using a Gaussian width (1/beta) of 0.448228 nm for Ewald
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Potential shift: LJ r^-12: -1.764e-02 r^-6: -1.328e-01, Ewald -7.143e-06
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Initialized non-bonded Ewald correction tables, spacing: 1.10e-03 size: 1270
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Generated table with 1202 data points for 1-4 COUL.
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Tabscale = 500 points/nm
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Generated table with 1202 data points for 1-4 LJ6.
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Tabscale = 500 points/nm
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Generated table with 1202 data points for 1-4 LJ12.
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Tabscale = 500 points/nm
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Using GPU 8x8 nonbonded short-range kernels
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Using a 8x4 pair-list setup:
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  updated every 100 steps, buffer 0.005 nm, rlist 1.405 nm
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At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be:
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  updated every 100 steps, buffer 0.170 nm, rlist 1.570 nm
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Using Lorentz-Berthelot Lennard-Jones combination rule
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Initializing LINear Constraint Solver
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++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
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B. Hess
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P-LINCS: A Parallel Linear Constraint Solver for molecular simulation
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J. Chem. Theory Comput. 4 (2008) pp. 116-122
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-------- -------- --- Thank You --- -------- --------
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The number of constraints is 22124
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10044 constraints are involved in constraint triangles,
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will apply an additional matrix expansion of order 4 for couplings
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between constraints inside triangles
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Intra-simulation communication will occur every 10 steps.
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There are: 26716 Atoms
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There are: 3348 VSites
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Started mdrun on rank 0 Wed Apr 18 11:45:54 2018
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           Step           Time
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              0        0.00000
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   Energies (kJ/mol)
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           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
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    2.87455e+03    1.33131e+04    3.49377e+03    1.57824e+04    3.03016e+02
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          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
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    6.52065e+03   -2.77436e+02   -2.32101e+04   -2.43030e+05    6.11685e+02
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      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
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   -2.23618e+05    5.84113e+04   -1.65207e+05   -1.65207e+05    2.63513e+02
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 Pressure (bar)   Constr. rmsd
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   -6.28064e+30    1.71531e-04
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step  200: timed with pme grid 44 44 192, coulomb cutoff 1.400: 325.9 M-cycles
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step  400: timed with pme grid 42 42 168, coulomb cutoff 1.450: 315.3 M-cycles
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step  600: timed with pme grid 36 36 144, coulomb cutoff 1.691: 355.9 M-cycles
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step  800: timed with pme grid 40 40 160, coulomb cutoff 1.522: 339.8 M-cycles
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step 1000: timed with pme grid 42 42 168, coulomb cutoff 1.450: 294.9 M-cycles
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step 1200: timed with pme grid 42 42 192, coulomb cutoff 1.442: 315.8 M-cycles
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step 1400: timed with pme grid 44 44 192, coulomb cutoff 1.400: 287.6 M-cycles
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step 1600: timed with pme grid 42 42 168, coulomb cutoff 1.450: 286.5 M-cycles
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step 1800: timed with pme grid 42 42 192, coulomb cutoff 1.442: 287.8 M-cycles
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step 2000: timed with pme grid 44 44 192, coulomb cutoff 1.400: 301.1 M-cycles
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step 2200: timed with pme grid 42 42 168, coulomb cutoff 1.450: 287.3 M-cycles
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step 2400: timed with pme grid 42 42 192, coulomb cutoff 1.442: 289.1 M-cycles
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step 2600: timed with pme grid 44 44 192, coulomb cutoff 1.400: 286.2 M-cycles
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              optimal pme grid 44 44 192, coulomb cutoff 1.400
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           Step           Time
392
          10000       20.00000
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   Energies (kJ/mol)
395
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
396
    2.82552e+03    1.34432e+04    3.57908e+03    1.57460e+04    3.09602e+02
397
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
398
    6.52484e+03   -2.78056e+02   -2.26074e+04   -2.42948e+05    6.05252e+02
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      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
400
   -2.22800e+05    5.66458e+04   -1.66154e+05   -1.67441e+05    2.55548e+02
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 Pressure (bar)   Constr. rmsd
402
   -2.65629e+26    1.70209e-04
403

    
404
           Step           Time
405
          20000       40.00000
406

    
407
   Energies (kJ/mol)
408
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
409
    2.86168e+03    1.33703e+04    3.63737e+03    1.55419e+04    3.01393e+02
410
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
411
    6.53746e+03   -2.79477e+02   -2.29849e+04   -2.42510e+05    6.16006e+02
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      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
413
   -2.22909e+05    5.68327e+04   -1.66076e+05   -1.68597e+05    2.56392e+02
414
 Pressure (bar)   Constr. rmsd
415
   -4.10644e+26    1.70061e-04
416

    
417
           Step           Time
418
          30000       60.00000
419

    
420
   Energies (kJ/mol)
421
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
422
    2.81419e+03    1.33667e+04    3.57254e+03    1.53859e+04    3.03865e+02
423
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
424
    6.51923e+03   -2.78903e+02   -2.30238e+04   -2.43271e+05    5.99781e+02
425
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
426
   -2.24012e+05    5.71545e+04   -1.66857e+05   -1.70027e+05    2.57844e+02
427
 Pressure (bar)   Constr. rmsd
428
    6.20223e+27    1.70743e-04
429

    
430
           Step           Time
431
          40000       80.00000
432

    
433
   Energies (kJ/mol)
434
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
435
    2.71916e+03    1.31608e+04    3.54705e+03    1.53844e+04    2.96966e+02
436
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
437
    6.50830e+03   -2.78711e+02   -2.22204e+04   -2.43678e+05    5.96208e+02
438
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
439
   -2.23965e+05    5.62997e+04   -1.67665e+05   -1.71059e+05    2.53987e+02
440
 Pressure (bar)   Constr. rmsd
441
    8.65877e+26    1.71483e-04
442

    
443
           Step           Time
444
          50000      100.00000
445

    
446
   Energies (kJ/mol)
447
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
448
    2.79334e+03    1.34740e+04    3.45216e+03    1.57262e+04    2.92011e+02
449
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
450
    6.50758e+03   -2.77768e+02   -2.26282e+04   -2.44286e+05    5.85319e+02
451
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
452
   -2.24362e+05    5.61069e+04   -1.68255e+05   -1.70907e+05    2.53117e+02
453
 Pressure (bar)   Constr. rmsd
454
    2.12702e+27    1.72048e-04
455

    
456
           Step           Time
457
          60000      120.00000
458

    
459
   Energies (kJ/mol)
460
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
461
    2.77707e+03    1.31360e+04    3.46845e+03    1.56985e+04    2.96705e+02
462
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
463
    6.51135e+03   -2.78144e+02   -2.23397e+04   -2.44239e+05    5.94474e+02
464
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
465
   -2.24374e+05    5.54617e+04   -1.68912e+05   -1.70891e+05    2.50207e+02
466
 Pressure (bar)   Constr. rmsd
467
    2.13923e+27    1.72533e-04
468

    
469
           Step           Time
470
          70000      140.00000
471

    
472
   Energies (kJ/mol)
473
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
474
    2.81488e+03    1.35565e+04    3.47202e+03    1.57331e+04    3.00240e+02
475
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
476
    6.53483e+03   -2.76591e+02   -2.34618e+04   -2.42447e+05    6.22916e+02
477
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
478
   -2.23151e+05    5.67282e+04   -1.66422e+05   -1.71816e+05    2.55920e+02
479
 Pressure (bar)   Constr. rmsd
480
    1.77504e+27    1.70688e-04
481

    
482
           Step           Time
483
          80000      160.00000
484

    
485
   Energies (kJ/mol)
486
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
487
    2.78671e+03    1.31820e+04    3.54237e+03    1.56154e+04    3.07852e+02
488
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
489
    6.51101e+03   -2.78316e+02   -2.29657e+04   -2.42909e+05    6.08885e+02
490
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
491
   -2.23599e+05    5.64485e+04   -1.67151e+05   -1.72158e+05    2.54658e+02
492
 Pressure (bar)   Constr. rmsd
493
    1.14525e+27    1.71063e-04
494

    
495
           Step           Time
496
          90000      180.00000
497

    
498
   Energies (kJ/mol)
499
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
500
    2.75030e+03    1.30771e+04    3.45464e+03    1.55807e+04    2.94399e+02
501
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
502
    6.45823e+03   -2.77814e+02   -2.26197e+04   -2.42231e+05    6.19220e+02
503
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
504
   -2.22894e+05    5.75261e+04   -1.65368e+05   -1.72836e+05    2.59520e+02
505
 Pressure (bar)   Constr. rmsd
506
   -3.37074e+27    1.70069e-04
507

    
508
           Step           Time
509
         100000      200.00000
510

    
511
   Energies (kJ/mol)
512
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
513
    2.79394e+03    1.32802e+04    3.47148e+03    1.55311e+04    2.89246e+02
514
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
515
    6.55033e+03   -2.79773e+02   -2.24186e+04   -2.42049e+05    6.07261e+02
516
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
517
   -2.22224e+05    5.83763e+04   -1.63847e+05   -1.73684e+05    2.63355e+02
518
 Pressure (bar)   Constr. rmsd
519
   -6.71291e+25    1.70090e-04
520

    
521
           Step           Time
522
         110000      220.00000
523

    
524
   Energies (kJ/mol)
525
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
526
    2.68080e+03    1.31310e+04    3.24511e+03    1.54340e+04    2.81341e+02
527
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
528
    6.52915e+03   -2.76862e+02   -2.24431e+04   -2.42755e+05    6.07821e+02
529
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
530
   -2.23566e+05    5.69454e+04   -1.66621e+05   -1.74932e+05    2.56900e+02
531
 Pressure (bar)   Constr. rmsd
532
   -3.24454e+27    1.71363e-04
533

    
534
           Step           Time
535
         120000      240.00000
536

    
537
   Energies (kJ/mol)
538
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
539
    2.69353e+03    1.30585e+04    3.36027e+03    1.55797e+04    2.87247e+02
540
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
541
    6.49221e+03   -2.77982e+02   -2.26369e+04   -2.42610e+05    6.18925e+02
542
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
543
   -2.23435e+05    5.66121e+04   -1.66823e+05   -1.75471e+05    2.55396e+02
544
 Pressure (bar)   Constr. rmsd
545
    3.12567e+25    1.72062e-04
546

    
547
           Step           Time
548
         130000      260.00000
549

    
550
   Energies (kJ/mol)
551
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
552
    2.73385e+03    1.32154e+04    3.45325e+03    1.57912e+04    2.94065e+02
553
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
554
    6.48051e+03   -2.79802e+02   -2.23910e+04   -2.42115e+05    6.14926e+02
555
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
556
   -2.22203e+05    5.70241e+04   -1.65179e+05   -1.76235e+05    2.57255e+02
557
 Pressure (bar)   Constr. rmsd
558
   -6.25863e+27    1.71705e-04
559

    
560
           Step           Time
561
         140000      280.00000
562

    
563
   Energies (kJ/mol)
564
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
565
    2.65040e+03    1.33954e+04    3.54280e+03    1.59476e+04    3.00479e+02
566
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
567
    6.50680e+03   -2.78821e+02   -2.28945e+04   -2.41045e+05    6.22792e+02
568
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
569
   -2.21252e+05    5.64907e+04   -1.64761e+05   -1.76803e+05    2.54849e+02
570
 Pressure (bar)   Constr. rmsd
571
   -1.71151e+27    1.70419e-04
572

    
573
           Step           Time
574
         150000      300.00000
575

    
576
   Energies (kJ/mol)
577
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
578
    2.77071e+03    1.34091e+04    3.49168e+03    1.55262e+04    2.95842e+02
579
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
580
    6.53888e+03   -2.79100e+02   -2.24691e+04   -2.41437e+05    6.12107e+02
581
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
582
   -2.21541e+05    5.67343e+04   -1.64807e+05   -1.77250e+05    2.55948e+02
583
 Pressure (bar)   Constr. rmsd
584
    3.12156e+27    1.71439e-04
585

    
586
           Step           Time
587
         160000      320.00000
588

    
589
   Energies (kJ/mol)
590
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
591
    2.63311e+03    1.31596e+04    3.40360e+03    1.57000e+04    2.94660e+02
592
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
593
    6.50003e+03   -2.78225e+02   -2.20603e+04   -2.40813e+05    6.53120e+02
594
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
595
   -2.20807e+05    5.75437e+04   -1.63263e+05   -1.77328e+05    2.59599e+02
596
 Pressure (bar)   Constr. rmsd
597
   -1.15551e+27    1.70971e-04
598

    
599
           Step           Time
600
         170000      340.00000
601

    
602
   Energies (kJ/mol)
603
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
604
    2.72811e+03    1.31338e+04    3.46361e+03    1.55111e+04    2.95634e+02
605
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
606
    6.54287e+03   -2.77836e+02   -2.15607e+04   -2.40562e+05    6.43667e+02
607
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
608
   -2.20081e+05    5.71642e+04   -1.62917e+05   -1.77286e+05    2.57887e+02
609
 Pressure (bar)   Constr. rmsd
610
   -1.89729e+27    1.71263e-04
611

    
612
           Step           Time
613
         180000      360.00000
614

    
615
   Energies (kJ/mol)
616
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
617
    2.80626e+03    1.31729e+04    3.58860e+03    1.56595e+04    3.01746e+02
618
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
619
    6.52872e+03   -2.79596e+02   -2.16803e+04   -2.40081e+05    6.50949e+02
620
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
621
   -2.19333e+05    5.58448e+04   -1.63488e+05   -1.77369e+05    2.51935e+02
622
 Pressure (bar)   Constr. rmsd
623
   -4.59465e+26    1.71357e-04
624

    
625
           Step           Time
626
         190000      380.00000
627

    
628
   Energies (kJ/mol)
629
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
630
    2.66797e+03    1.32893e+04    3.58810e+03    1.54751e+04    3.17648e+02
631
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
632
    6.51983e+03   -2.77968e+02   -2.19285e+04   -2.39291e+05    6.16943e+02
633
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
634
   -2.19023e+05    5.69804e+04   -1.62042e+05   -1.76800e+05    2.57058e+02
635
 Pressure (bar)   Constr. rmsd
636
   -5.86382e+26    1.71582e-04
637

    
638
           Step           Time
639
         200000      400.00000
640

    
641
   Energies (kJ/mol)
642
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
643
    2.75955e+03    1.31137e+04    3.60531e+03    1.56875e+04    3.08235e+02
644
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
645
    6.55409e+03   -2.78899e+02   -2.14136e+04   -2.37733e+05    6.66839e+02
646
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
647
   -2.16730e+05    5.74053e+04   -1.59325e+05   -1.76507e+05    2.58975e+02
648
 Pressure (bar)   Constr. rmsd
649
    4.53565e+27    1.70099e-04
650

    
651
           Step           Time
652
         210000      420.00000
653

    
654
   Energies (kJ/mol)
655
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
656
    2.63936e+03    1.30969e+04    3.54524e+03    1.56161e+04    3.03972e+02
657
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
658
    6.54833e+03   -2.78858e+02   -2.10877e+04   -2.36866e+05    6.78152e+02
659
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
660
   -2.15804e+05    5.66578e+04   -1.59146e+05   -1.76691e+05    2.55603e+02
661
 Pressure (bar)   Constr. rmsd
662
   -1.68336e+27    1.69509e-04
663

    
664
           Step           Time
665
         220000      440.00000
666

    
667
   Energies (kJ/mol)
668
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
669
    2.82405e+03    1.32478e+04    3.55374e+03    1.54094e+04    2.97459e+02
670
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
671
    6.54092e+03   -2.79541e+02   -2.02198e+04   -2.37207e+05    6.58530e+02
672
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
673
   -2.15174e+05    5.63501e+04   -1.58824e+05   -1.76857e+05    2.54215e+02
674
 Pressure (bar)   Constr. rmsd
675
    3.49066e+26    1.70858e-04
676

    
677
           Step           Time
678
         230000      460.00000
679

    
680
   Energies (kJ/mol)
681
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
682
    2.80610e+03    1.30726e+04    3.54177e+03    1.54857e+04    2.98592e+02
683
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
684
    6.53562e+03   -2.79353e+02   -1.91763e+04   -2.36084e+05    6.74212e+02
685
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
686
   -2.13125e+05    5.70889e+04   -1.56036e+05   -1.76668e+05    2.57547e+02
687
 Pressure (bar)   Constr. rmsd
688
   -9.26748e+26    1.69751e-04
689

    
690
           Step           Time
691
         240000      480.00000
692

    
693
   Energies (kJ/mol)
694
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
695
    2.85504e+03    1.34578e+04    3.65974e+03    1.59226e+04    3.07038e+02
696
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
697
    6.45116e+03   -2.79322e+02   -1.94760e+04   -2.34507e+05    7.29226e+02
698
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
699
   -2.10880e+05    5.72125e+04   -1.53667e+05   -1.76256e+05    2.58105e+02
700
 Pressure (bar)   Constr. rmsd
701
   -4.34698e+27    1.68991e-04
702

    
703
           Step           Time
704
         250000      500.00000
705

    
706
   Energies (kJ/mol)
707
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
708
    2.76593e+03    1.30234e+04    3.56597e+03    1.57616e+04    3.00087e+02
709
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
710
    6.49300e+03   -2.78651e+02   -1.84730e+04   -2.34655e+05    7.28516e+02
711
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
712
   -2.10768e+05    5.71069e+04   -1.53662e+05   -1.75983e+05    2.57629e+02
713
 Pressure (bar)   Constr. rmsd
714
   -6.41142e+27    1.70401e-04
715

    
716
           Step           Time
717
         260000      520.00000
718

    
719
   Energies (kJ/mol)
720
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
721
    2.62213e+03    1.30622e+04    3.54863e+03    1.59153e+04    2.99518e+02
722
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
723
    6.56152e+03   -2.79677e+02   -1.76044e+04   -2.32964e+05    7.50350e+02
724
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
725
   -2.08088e+05    5.68342e+04   -1.51254e+05   -1.75399e+05    2.56399e+02
726
 Pressure (bar)   Constr. rmsd
727
   -2.44858e+27    1.69131e-04
728

    
729
           Step           Time
730
         270000      540.00000
731

    
732
   Energies (kJ/mol)
733
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
734
    2.68819e+03    1.32967e+04    3.65928e+03    1.60933e+04    3.12149e+02
735
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
736
    6.52737e+03   -2.79493e+02   -1.74484e+04   -2.30850e+05    7.49230e+02
737
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
738
   -2.05252e+05    5.73387e+04   -1.47913e+05   -1.74555e+05    2.58675e+02
739
 Pressure (bar)   Constr. rmsd
740
    3.13614e+26    1.69191e-04
741

    
742
           Step           Time
743
         280000      560.00000
744

    
745
   Energies (kJ/mol)
746
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
747
    2.77309e+03    1.32645e+04    3.46895e+03    1.56833e+04    2.89048e+02
748
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
749
    6.47919e+03   -2.78867e+02   -1.57868e+04   -2.30504e+05    7.87212e+02
750
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
751
   -2.03825e+05    5.72003e+04   -1.46625e+05   -1.73305e+05    2.58050e+02
752
 Pressure (bar)   Constr. rmsd
753
    1.56611e+27    1.69750e-04
754

    
755
           Step           Time
756
         290000      580.00000
757

    
758
   Energies (kJ/mol)
759
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
760
    2.79005e+03    1.30497e+04    3.46029e+03    1.59468e+04    2.92476e+02
761
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
762
    6.52027e+03   -2.78656e+02   -1.43855e+04   -2.29231e+05    8.02702e+02
763
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
764
   -2.01032e+05    5.70025e+04   -1.44030e+05   -1.71296e+05    2.57158e+02
765
 Pressure (bar)   Constr. rmsd
766
    4.33065e+26    1.69715e-04
767

    
768
           Step           Time
769
         300000      600.00000
770

    
771
   Energies (kJ/mol)
772
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
773
    2.70645e+03    1.29615e+04    3.40874e+03    1.56360e+04    3.01119e+02
774
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
775
    6.47359e+03   -2.76107e+02   -1.32524e+04   -2.27577e+05    8.30678e+02
776
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
777
   -1.98787e+05    5.74454e+04   -1.41342e+05   -1.69173e+05    2.59156e+02
778
 Pressure (bar)   Constr. rmsd
779
   -1.42610e+27    1.69030e-04
780

    
781
           Step           Time
782
         310000      620.00000
783

    
784
   Energies (kJ/mol)
785
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
786
    2.57214e+03    1.30182e+04    3.49568e+03    1.55434e+04    3.00464e+02
787
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
788
    6.54000e+03   -2.78409e+02   -1.14096e+04   -2.27211e+05    8.53785e+02
789
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
790
   -1.96575e+05    5.69437e+04   -1.39632e+05   -1.67074e+05    2.56892e+02
791
 Pressure (bar)   Constr. rmsd
792
   -1.52646e+27    1.69701e-04
793

    
794
           Step           Time
795
         320000      640.00000
796

    
797
   Energies (kJ/mol)
798
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
799
    2.74069e+03    1.28785e+04    3.44771e+03    1.54431e+04    2.93941e+02
800
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
801
    6.49288e+03   -2.78041e+02   -9.47508e+03   -2.26374e+05    8.95007e+02
802
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
803
   -1.93936e+05    5.63101e+04   -1.37626e+05   -1.64530e+05    2.54034e+02
804
 Pressure (bar)   Constr. rmsd
805
   -8.51992e+26    1.70586e-04
806

    
807
           Step           Time
808
         330000      660.00000
809

    
810
   Energies (kJ/mol)
811
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
812
    2.84834e+03    1.31467e+04    3.69740e+03    1.56865e+04    3.11424e+02
813
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
814
    6.47745e+03   -2.78968e+02   -6.63240e+03   -2.24894e+05    8.93419e+02
815
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
816
   -1.88744e+05    5.67935e+04   -1.31951e+05   -1.61732e+05    2.56215e+02
817
 Pressure (bar)   Constr. rmsd
818
   -1.26791e+27    1.70275e-04
819

    
820
           Step           Time
821
         340000      680.00000
822

    
823
   Energies (kJ/mol)
824
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
825
    2.73006e+03    1.33093e+04    3.39591e+03    1.54576e+04    2.98572e+02
826
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
827
    6.52132e+03   -2.76110e+02   -4.04027e+03   -2.22903e+05    9.45684e+02
828
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
829
   -1.84560e+05    5.64353e+04   -1.28125e+05   -1.58203e+05    2.54599e+02
830
 Pressure (bar)   Constr. rmsd
831
    9.62543e+26    1.69670e-04
832

    
833
           Step           Time
834
         350000      700.00000
835

    
836
   Energies (kJ/mol)
837
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
838
    2.78282e+03    1.32188e+04    3.40681e+03    1.54550e+04    2.90335e+02
839
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
840
    6.49869e+03   -2.77673e+02   -1.09191e+03   -2.21216e+05    9.25642e+02
841
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
842
   -1.80007e+05    5.69902e+04   -1.23017e+05   -1.54980e+05    2.57102e+02
843
 Pressure (bar)   Constr. rmsd
844
   -5.88459e+27    1.68846e-04
845

    
846
           Step           Time
847
         360000      720.00000
848

    
849
   Energies (kJ/mol)
850
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
851
    2.76535e+03    1.34549e+04    3.44498e+03    1.56422e+04    2.95403e+02
852
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
853
    6.46352e+03   -2.77333e+02    2.77789e+03   -2.19242e+05    9.61412e+02
854
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
855
   -1.73714e+05    5.73636e+04   -1.16350e+05   -1.50709e+05    2.58787e+02
856
 Pressure (bar)   Constr. rmsd
857
   -1.00120e+27    1.68311e-04
858

    
859
           Step           Time
860
         370000      740.00000
861

    
862
   Energies (kJ/mol)
863
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
864
    2.88358e+03    1.32798e+04    3.58111e+03    1.57618e+04    3.12518e+02
865
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
866
    6.48195e+03   -2.77585e+02    7.20690e+03   -2.17485e+05    9.92023e+02
867
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
868
   -1.67263e+05    5.73394e+04   -1.09924e+05   -1.44648e+05    2.58678e+02
869
 Pressure (bar)   Constr. rmsd
870
    1.64365e+27    1.67862e-04
871

    
872
           Step           Time
873
         380000      760.00000
874

    
875
   Energies (kJ/mol)
876
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
877
    2.71238e+03    1.29982e+04    3.42637e+03    1.55598e+04    2.92097e+02
878
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
879
    6.51635e+03   -2.77508e+02    1.26198e+04   -2.16155e+05    9.81830e+02
880
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
881
   -1.61326e+05    5.64991e+04   -1.04827e+05   -1.38677e+05    2.54887e+02
882
 Pressure (bar)   Constr. rmsd
883
   -2.53057e+27    1.68266e-04
884

    
885
           Step           Time
886
         390000      780.00000
887

    
888
   Energies (kJ/mol)
889
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
890
    2.74625e+03    1.32994e+04    3.50644e+03    1.58602e+04    3.02493e+02
891
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
892
    6.52311e+03   -2.78311e+02    1.96925e+04   -2.13857e+05    1.04111e+03
893
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
894
   -1.51163e+05    5.70258e+04   -9.41375e+04   -1.30640e+05    2.57263e+02
895
 Pressure (bar)   Constr. rmsd
896
   -4.37385e+27    1.67545e-04
897

    
898
           Step           Time
899
         400000      800.00000
900

    
901
   Energies (kJ/mol)
902
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
903
    2.72498e+03    1.34308e+04    3.54378e+03    1.55335e+04    2.99504e+02
904
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
905
    6.52325e+03   -2.79436e+02    2.93945e+04   -2.12562e+05    1.04926e+03
906
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
907
   -1.40342e+05    5.78956e+04   -8.24462e+04   -1.21140e+05    2.61187e+02
908
 Pressure (bar)   Constr. rmsd
909
   -1.42346e+27    1.67799e-04
910

    
911
           Step           Time
912
         410000      820.00000
913

    
914
   Energies (kJ/mol)
915
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
916
    2.68861e+03    1.33063e+04    3.58000e+03    1.54269e+04    3.05127e+02
917
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
918
    6.54134e+03   -2.79187e+02    4.19798e+04   -2.12458e+05    1.06382e+03
919
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
920
   -1.27845e+05    5.65211e+04   -7.13243e+04   -1.08980e+05    2.54986e+02
921
 Pressure (bar)   Constr. rmsd
922
   -1.08788e+27    1.69218e-04
923

    
924
           Step           Time
925
         420000      840.00000
926

    
927
   Energies (kJ/mol)
928
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
929
    2.68451e+03    1.33016e+04    3.48640e+03    1.52267e+04    2.97418e+02
930
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
931
    6.48903e+03   -2.77882e+02    5.83221e+04   -2.09994e+05    1.09070e+03
932
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
933
   -1.09373e+05    5.74480e+04   -5.19255e+04   -9.20718e+04    2.59167e+02
934
 Pressure (bar)   Constr. rmsd
935
    4.59189e+27    1.67645e-04
936

    
937
           Step           Time
938
         430000      860.00000
939

    
940
   Energies (kJ/mol)
941
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
942
    2.69156e+03    1.34246e+04    3.54725e+03    1.55121e+04    3.05703e+02
943
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
944
    6.48184e+03   -2.78885e+02    7.98664e+04   -2.07888e+05    1.10411e+03
945
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
946
   -8.52332e+04    5.65332e+04   -2.87000e+04   -6.99186e+04    2.55041e+02
947
 Pressure (bar)   Constr. rmsd
948
   -3.85694e+27    1.67984e-04
949

    
950
           Step           Time
951
         440000      880.00000
952

    
953
   Energies (kJ/mol)
954
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
955
    2.80359e+03    1.30594e+04    3.53161e+03    1.55465e+04    2.99323e+02
956
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
957
    6.49131e+03   -2.78770e+02    1.08935e+05   -2.07263e+05    1.13043e+03
958
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
959
   -5.57444e+04    5.68426e+04    1.09820e+03   -4.04229e+04    2.56436e+02
960
 Pressure (bar)   Constr. rmsd
961
   -1.37158e+27    1.69303e-04
962

    
963
           Step           Time
964
         450000      900.00000
965

    
966
   Energies (kJ/mol)
967
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
968
    2.78774e+03    1.29709e+04    3.53649e+03    1.52918e+04    2.98182e+02
969
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
970
    6.51393e+03   -2.80054e+02    1.47435e+05   -2.05120e+05    1.17002e+03
971
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
972
   -1.53961e+04    5.74519e+04    4.20558e+04   -1.95307e+03    2.59185e+02
973
 Pressure (bar)   Constr. rmsd
974
    1.05039e+28    1.67301e-04
975

    
976
           Step           Time
977
         460000      920.00000
978

    
979
   Energies (kJ/mol)
980
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
981
    2.68147e+03    1.30336e+04    3.38526e+03    1.57581e+04    2.95430e+02
982
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
983
    6.60877e+03   -2.78208e+02    1.97098e+05   -2.03586e+05    1.19044e+03
984
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
985
    3.61865e+04    5.65132e+04    9.26998e+04    4.84859e+04    2.54951e+02
986
 Pressure (bar)   Constr. rmsd
987
   -7.47505e+27    1.67316e-04
988

    
989
           Step           Time
990
         470000      940.00000
991

    
992
   Energies (kJ/mol)
993
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
994
    2.84761e+03    1.34322e+04    3.46131e+03    1.56828e+04    2.97925e+02
995
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
996
    6.46452e+03   -2.77709e+02    2.63585e+05   -2.01792e+05    1.20340e+03
997
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
998
    1.04905e+05    5.69967e+04    1.61902e+05    1.15555e+05    2.57132e+02
999
 Pressure (bar)   Constr. rmsd
1000
    2.61006e+26    1.66740e-04
1001

    
1002
           Step           Time
1003
         480000      960.00000
1004

    
1005
   Energies (kJ/mol)
1006
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1007
    2.77277e+03    1.30062e+04    3.51667e+03    1.53444e+04    2.89526e+02
1008
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1009
    6.45673e+03   -2.80457e+02    3.50966e+05   -2.00092e+05    1.20829e+03
1010
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1011
    1.93188e+05    5.63646e+04    2.49552e+05    2.03515e+05    2.54280e+02
1012
 Pressure (bar)   Constr. rmsd
1013
    4.83806e+27    1.67055e-04
1014

    
1015
           Step           Time
1016
         490000      980.00000
1017

    
1018
   Energies (kJ/mol)
1019
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1020
    2.80428e+03    1.33169e+04    3.53537e+03    1.54174e+04    3.03103e+02
1021
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1022
    6.48087e+03   -2.77914e+02    4.68030e+05   -1.98717e+05    1.22620e+03
1023
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1024
    3.12118e+05    5.73784e+04    3.69497e+05    3.20136e+05    2.58853e+02
1025
 Pressure (bar)   Constr. rmsd
1026
    1.39431e+27    1.66836e-04
1027

    
1028
           Step           Time
1029
         500000     1000.00000
1030

    
1031
   Energies (kJ/mol)
1032
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1033
    2.71586e+03    1.36324e+04    3.54041e+03    1.53566e+04    3.13460e+02
1034
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1035
    6.52902e+03   -2.76861e+02    6.23112e+05   -1.96866e+05    1.23920e+03
1036
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1037
    4.69296e+05    5.70325e+04    5.26328e+05    4.76189e+05    2.57293e+02
1038
 Pressure (bar)   Constr. rmsd
1039
    2.70683e+27    1.66181e-04
1040

    
1041
           Step           Time
1042
         510000     1020.00000
1043

    
1044
   Energies (kJ/mol)
1045
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1046
    2.76625e+03    1.31998e+04    3.44916e+03    1.57147e+04    2.96733e+02
1047
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1048
    6.55395e+03   -2.78729e+02    8.43536e+05   -1.96610e+05    1.22675e+03
1049
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1050
    6.89855e+05    5.74843e+04    7.47339e+05    6.96109e+05    2.59331e+02
1051
 Pressure (bar)   Constr. rmsd
1052
    4.33817e+27    1.67052e-04
1053

    
1054
           Step           Time
1055
         520000     1040.00000
1056

    
1057
   Energies (kJ/mol)
1058
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1059
    2.60518e+03    1.32489e+04    3.58588e+03    1.57363e+04    3.02635e+02
1060
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1061
    6.51388e+03   -2.78444e+02    1.15684e+06   -1.94552e+05    1.25030e+03
1062
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1063
    1.00525e+06    5.72457e+04    1.06250e+06    1.00936e+06    2.58255e+02
1064
 Pressure (bar)   Constr. rmsd
1065
    2.56943e+27    1.66439e-04
1066

    
1067
Writing checkpoint, step 525000 at Wed Apr 18 12:00:54 2018
1068

    
1069

    
1070
           Step           Time
1071
         530000     1060.00000
1072

    
1073
   Energies (kJ/mol)
1074
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1075
    2.71881e+03    1.32291e+04    3.69138e+03    1.54737e+04    3.16755e+02
1076
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1077
    6.46810e+03   -2.78716e+02    1.60765e+06   -1.93625e+05    1.24132e+03
1078
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1079
    1.45688e+06    5.69977e+04    1.51388e+06    1.45990e+06    2.57136e+02
1080
 Pressure (bar)   Constr. rmsd
1081
    1.82218e+26    1.66228e-04
1082

    
1083
           Step           Time
1084
         540000     1080.00000
1085

    
1086
   Energies (kJ/mol)
1087
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1088
    2.92570e+03    1.33580e+04    3.54136e+03    1.56044e+04    3.06325e+02
1089
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1090
    6.46280e+03   -2.77469e+02    2.29498e+06   -1.91639e+05    1.24007e+03
1091
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1092
    2.14651e+06    5.61458e+04    2.20265e+06    2.14876e+06    2.53293e+02
1093
 Pressure (bar)   Constr. rmsd
1094
    1.13895e+27    1.66240e-04
1095

    
1096
           Step           Time
1097
         550000     1100.00000
1098

    
1099
   Energies (kJ/mol)
1100
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1101
    2.75054e+03    1.34038e+04    3.66629e+03    1.55917e+04    3.16346e+02
1102
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1103
    6.54828e+03   -2.78064e+02    3.37048e+06   -1.89986e+05    1.26767e+03
1104
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1105
    3.22376e+06    5.69989e+04    3.28076e+06    3.22402e+06    2.57142e+02
1106
 Pressure (bar)   Constr. rmsd
1107
    1.12423e+27    1.65429e-04
1108

    
1109
           Step           Time
1110
         560000     1120.00000
1111

    
1112
   Energies (kJ/mol)
1113
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1114
    2.65450e+03    1.34444e+04    3.73267e+03    1.57834e+04    3.15867e+02
1115
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1116
    6.55704e+03   -2.79698e+02    5.17295e+06   -1.90733e+05    1.20050e+03
1117
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1118
    5.02562e+06    5.67968e+04    5.08242e+06    5.02503e+06    2.56230e+02
1119
 Pressure (bar)   Constr. rmsd
1120
    5.35540e+26    1.66584e-04
1121

    
1122
           Step           Time
1123
         570000     1140.00000
1124

    
1125
   Energies (kJ/mol)
1126
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1127
    2.74049e+03    1.32862e+04    3.53781e+03    1.61040e+04    2.96095e+02
1128
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1129
    6.58328e+03   -2.79118e+02    8.78863e+06   -1.89884e+05    1.21580e+03
1130
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1131
    8.64223e+06    5.69453e+04    8.69918e+06    8.63965e+06    2.56900e+02
1132
 Pressure (bar)   Constr. rmsd
1133
   -3.22488e+27    1.65524e-04
1134

    
1135
           Step           Time
1136
         580000     1160.00000
1137

    
1138
   Energies (kJ/mol)
1139
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1140
    2.72794e+03    1.34067e+04    3.54269e+03    1.58975e+04    3.00103e+02
1141
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1142
    6.48517e+03   -2.78994e+02    1.74226e+07   -1.90363e+05    1.20245e+03
1143
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1144
    1.72756e+07    5.71371e+04    1.73327e+07    1.72715e+07    2.57765e+02
1145
 Pressure (bar)   Constr. rmsd
1146
    4.71236e+27    1.65312e-04
1147

    
1148
           Step           Time
1149
         590000     1180.00000
1150

    
1151
   Energies (kJ/mol)
1152
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1153
    2.72339e+03    1.32014e+04    3.60403e+03    1.56801e+04    3.01820e+02
1154
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1155
    6.58102e+03   -2.79600e+02    4.01913e+07   -1.89301e+05    1.27508e+03
1156
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1157
    4.00451e+07    5.73099e+04    4.01024e+07    4.00401e+07    2.58544e+02
1158
 Pressure (bar)   Constr. rmsd
1159
    4.46934e+27    1.64312e-04
1160

    
1161
           Step           Time
1162
         600000     1200.00000
1163

    
1164
   Energies (kJ/mol)
1165
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1166
    2.82823e+03    1.36701e+04    3.50689e+03    1.57260e+04    2.95394e+02
1167
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1168
    6.46631e+03   -2.79160e+02    1.01889e+08   -1.89818e+05    1.27237e+03
1169
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1170
    1.01742e+08    5.71988e+04    1.01799e+08    1.01737e+08    2.58043e+02
1171
 Pressure (bar)   Constr. rmsd
1172
    6.27079e+26    1.65779e-04
1173

    
1174
           Step           Time
1175
         610000     1220.00000
1176

    
1177
   Energies (kJ/mol)
1178
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1179
    2.76717e+03    1.33797e+04    3.64098e+03    1.59921e+04    3.03310e+02
1180
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1181
    6.49570e+03   -2.79518e+02    2.57943e+08   -1.88577e+05    1.27910e+03
1182
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1183
    2.57798e+08    5.69659e+04    2.57855e+08    2.57790e+08    2.56992e+02
1184
 Pressure (bar)   Constr. rmsd
1185
    1.97500e+27    1.65662e-04
1186

    
1187
           Step           Time
1188
         620000     1240.00000
1189

    
1190
   Energies (kJ/mol)
1191
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1192
    2.78737e+03    1.33615e+04    3.54219e+03    1.58493e+04    2.96758e+02
1193
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1194
    6.46902e+03   -2.79185e+02    5.83222e+08   -1.90202e+05    1.24762e+03
1195
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1196
    5.83075e+08    5.67530e+04    5.83132e+08    5.83067e+08    2.56032e+02
1197
 Pressure (bar)   Constr. rmsd
1198
    8.32478e+27    1.66684e-04
1199

    
1200
           Step           Time
1201
         630000     1260.00000
1202

    
1203
   Energies (kJ/mol)
1204
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1205
    2.68639e+03    1.32928e+04    3.52609e+03    1.56795e+04    2.99434e+02
1206
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1207
    6.55412e+03   -2.79098e+02    1.07995e+09   -1.92074e+05    1.28194e+03
1208
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1209
    1.07980e+09    5.53976e+04    1.07986e+09    1.07979e+09    2.49917e+02
1210
 Pressure (bar)   Constr. rmsd
1211
   -8.58117e+26    1.65209e-04
1212

    
1213
           Step           Time
1214
         640000     1280.00000
1215

    
1216
   Energies (kJ/mol)
1217
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1218
    2.71381e+03    1.30023e+04    3.37431e+03    1.54303e+04    2.72606e+02
1219
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1220
    6.57647e+03   -2.79803e+02    1.55957e+09   -1.93622e+05    1.29768e+03
1221
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1222
    1.55941e+09    5.69173e+04    1.55947e+09    1.55940e+09    2.56773e+02
1223
 Pressure (bar)   Constr. rmsd
1224
    7.57392e+26    1.65655e-04
1225

    
1226
           Step           Time
1227
         650000     1300.00000
1228

    
1229
   Energies (kJ/mol)
1230
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1231
    2.71803e+03    1.32293e+04    3.48389e+03    1.57254e+04    2.94053e+02
1232
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1233
    6.52644e+03   -2.78091e+02    1.83014e+09   -1.89458e+05    1.27665e+03
1234
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1235
    1.82999e+09    5.72690e+04    1.83005e+09    1.82998e+09    2.58360e+02
1236
 Pressure (bar)   Constr. rmsd
1237
   -2.03547e+27    1.64771e-04
1238

    
1239
           Step           Time
1240
         660000     1320.00000
1241

    
1242
   Energies (kJ/mol)
1243
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1244
    2.78757e+03    1.32514e+04    3.55098e+03    1.58638e+04    3.03933e+02
1245
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1246
    6.51296e+03   -2.78913e+02    2.23081e+09   -1.85069e+05    1.27952e+03
1247
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1248
    2.23067e+09    5.70538e+04    2.23072e+09    2.23065e+09    2.57389e+02
1249
 Pressure (bar)   Constr. rmsd
1250
   -4.24458e+27    1.64753e-04
1251

    
1252
           Step           Time
1253
         670000     1340.00000
1254

    
1255
   Energies (kJ/mol)
1256
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1257
    2.74147e+03    1.30291e+04    3.56669e+03    1.58408e+04    3.16427e+02
1258
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1259
    6.54629e+03   -2.77563e+02    4.53826e+09   -1.80162e+05    1.24500e+03
1260
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1261
    4.53813e+09    5.65136e+04    4.53818e+09    4.53811e+09    2.54952e+02
1262
 Pressure (bar)   Constr. rmsd
1263
    6.74428e+26    1.64727e-04
1264

    
1265
           Step           Time
1266
         680000     1360.00000
1267

    
1268
   Energies (kJ/mol)
1269
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1270
    2.79055e+03    1.32889e+04    3.47654e+03    1.55833e+04    2.93679e+02
1271
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1272
    6.52848e+03   -2.76842e+02    1.65120e+10   -1.76160e+05    1.17950e+03
1273
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1274
    1.65119e+10    5.69250e+04    1.65119e+10    1.65118e+10    2.56808e+02
1275
 Pressure (bar)   Constr. rmsd
1276
    2.19270e+27    1.65213e-04
1277

    
1278
           Step           Time
1279
         690000     1380.00000
1280

    
1281
   Energies (kJ/mol)
1282
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1283
    2.77205e+03    1.34426e+04    3.47318e+03    1.55093e+04    2.93907e+02
1284
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1285
    6.55618e+03   -2.78217e+02    8.12954e+10   -1.70966e+05    1.23532e+03
1286
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1287
    8.12953e+10    5.74142e+04    8.12953e+10    8.12953e+10    2.59015e+02
1288
 Pressure (bar)   Constr. rmsd
1289
    4.77099e+27    1.64081e-04
1290

    
1291
           Step           Time
1292
         700000     1400.00000
1293

    
1294
   Energies (kJ/mol)
1295
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1296
    2.73858e+03    1.31191e+04    3.60317e+03    1.56197e+04    3.08765e+02
1297
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1298
    6.55707e+03   -2.79650e+02    3.69241e+11   -1.71176e+05    1.22372e+03
1299
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1300
    3.69241e+11    5.65666e+04    3.69241e+11    3.69241e+11    2.55191e+02
1301
 Pressure (bar)   Constr. rmsd
1302
    3.53280e+27    1.63833e-04
1303

    
1304
           Step           Time
1305
         710000     1420.00000
1306

    
1307
   Energies (kJ/mol)
1308
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1309
    2.69561e+03    1.32476e+04    3.59454e+03    1.57818e+04    3.05122e+02
1310
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1311
    6.49770e+03   -2.79274e+02    1.89655e+12   -1.76494e+05    1.17969e+03
1312
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1313
    1.89655e+12    5.64885e+04    1.89655e+12    1.89655e+12    2.54839e+02
1314
 Pressure (bar)   Constr. rmsd
1315
    2.57069e+27    1.63636e-04
1316

    
1317
           Step           Time
1318
         720000     1440.00000
1319

    
1320
   Energies (kJ/mol)
1321
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1322
    2.90523e+03    1.34821e+04    3.42198e+03    1.58286e+04    2.99545e+02
1323
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1324
    6.44642e+03   -2.75625e+02    4.72595e+12   -1.80706e+05    1.12413e+03
1325
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1326
    4.72595e+12    5.65495e+04    4.72595e+12    4.72595e+12    2.55114e+02
1327
 Pressure (bar)   Constr. rmsd
1328
   -3.46046e+27    1.64156e-04
1329

    
1330
           Step           Time
1331
         730000     1460.00000
1332

    
1333
   Energies (kJ/mol)
1334
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1335
    2.89648e+03    1.33639e+04    3.61894e+03    1.54005e+04    3.05353e+02
1336
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1337
    6.45571e+03   -2.77796e+02    1.72965e+12   -1.85931e+05    1.17216e+03
1338
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1339
    1.72965e+12    5.78081e+04    1.72965e+12    1.72965e+12    2.60792e+02
1340
 Pressure (bar)   Constr. rmsd
1341
    2.15842e+27    1.62814e-04
1342

    
1343
           Step           Time
1344
         740000     1480.00000
1345

    
1346
   Energies (kJ/mol)
1347
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1348
    2.87740e+03    1.36068e+04    3.57170e+03    1.58388e+04    3.06673e+02
1349
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1350
    6.50867e+03   -2.77774e+02    3.66326e+11   -1.93711e+05    1.18762e+03
1351
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1352
    3.66325e+11    5.68954e+04    3.66325e+11    3.66325e+11    2.56675e+02
1353
 Pressure (bar)   Constr. rmsd
1354
    6.78284e+27    1.63827e-04
1355

    
1356
           Step           Time
1357
         750000     1500.00000
1358

    
1359
   Energies (kJ/mol)
1360
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1361
    2.74214e+03    1.32131e+04    3.64889e+03    1.56992e+04    3.18236e+02
1362
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1363
    6.46464e+03   -2.77303e+02    4.34953e+11   -1.97222e+05    1.23500e+03
1364
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1365
    4.34953e+11    5.70884e+04    4.34953e+11    4.34953e+11    2.57545e+02
1366
 Pressure (bar)   Constr. rmsd
1367
   -3.20185e+27    1.63147e-04
1368

    
1369
           Step           Time
1370
         760000     1520.00000
1371

    
1372
   Energies (kJ/mol)
1373
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1374
    2.73817e+03    1.31035e+04    3.56794e+03    1.57232e+04    3.00316e+02
1375
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1376
    6.53148e+03   -2.78457e+02    2.47518e+13   -1.97360e+05    1.26167e+03
1377
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1378
    2.47518e+13    5.70206e+04    2.47518e+13    2.47518e+13    2.57240e+02
1379
 Pressure (bar)   Constr. rmsd
1380
   -6.29916e+27    1.62645e-04
1381

    
1382
           Step           Time
1383
         770000     1540.00000
1384

    
1385
   Energies (kJ/mol)
1386
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1387
    2.77971e+03    1.32711e+04    3.57946e+03    1.53436e+04    2.99322e+02
1388
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1389
    6.46898e+03   -2.79046e+02    7.22854e+16   -1.94413e+05    1.27868e+03
1390
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1391
    7.22854e+16    5.70678e+04    7.22854e+16    7.22854e+16    2.57452e+02
1392
 Pressure (bar)   Constr. rmsd
1393
   -9.20402e+26    1.62150e-04
1394

    
1395
           Step           Time
1396
         780000     1560.00000
1397

    
1398
   Energies (kJ/mol)
1399
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1400
    2.73852e+03    1.30359e+04    3.59145e+03    1.58126e+04    3.01444e+02
1401
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1402
    6.54575e+03   -2.80124e+02    1.25853e+18   -1.90966e+05    1.29536e+03
1403
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1404
    1.25853e+18    5.67585e+04    1.25853e+18    1.25853e+18    2.56057e+02
1405
 Pressure (bar)   Constr. rmsd
1406
   -6.23709e+27    1.63628e-04
1407

    
1408
           Step           Time
1409
         790000     1580.00000
1410

    
1411
   Energies (kJ/mol)
1412
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1413
    2.55144e+03    1.33550e+04    3.59976e+03    1.58858e+04    3.10094e+02
1414
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1415
    6.54424e+03   -2.78368e+02    3.22723e+15   -1.83082e+05    1.27654e+03
1416
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1417
    3.22723e+15    5.75670e+04    3.22723e+15    3.22723e+15    2.59704e+02
1418
 Pressure (bar)   Constr. rmsd
1419
   -3.88026e+27    1.62040e-04
1420

    
1421
           Step           Time
1422
         800000     1600.00000
1423

    
1424
   Energies (kJ/mol)
1425
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1426
    2.86337e+03    1.32999e+04    3.44554e+03    1.56995e+04    2.80528e+02
1427
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1428
    6.48546e+03   -2.80085e+02    2.49902e+21   -1.85808e+05    1.32435e+03
1429
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1430
    2.49902e+21    5.80011e+04    2.49902e+21    2.49902e+21    2.61663e+02
1431
 Pressure (bar)   Constr. rmsd
1432
    4.56335e+27    1.60460e-04
1433

    
1434
           Step           Time
1435
         810000     1620.00000
1436

    
1437
   Energies (kJ/mol)
1438
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1439
    2.85076e+03    1.32494e+04    3.49658e+03    1.55569e+04    2.89805e+02
1440
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1441
    6.46951e+03   -2.79006e+02    2.18847e+15   -1.83679e+05    1.28373e+03
1442
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1443
    2.18847e+15    5.74319e+04    2.18847e+15    2.18847e+15    2.59095e+02
1444
 Pressure (bar)   Constr. rmsd
1445
    3.78210e+27    1.61687e-04
1446

    
1447
           Step           Time
1448
         820000     1640.00000
1449

    
1450
   Energies (kJ/mol)
1451
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1452
    2.63385e+03    1.34280e+04    3.65444e+03    1.56445e+04    3.14231e+02
1453
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1454
    6.53614e+03   -2.78813e+02    2.84837e+14   -1.78012e+05    1.28568e+03
1455
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1456
    2.84837e+14    5.76110e+04    2.84837e+14    2.84837e+14    2.59903e+02
1457
 Pressure (bar)   Constr. rmsd
1458
   -1.66479e+27    1.60948e-04
1459

    
1460
           Step           Time
1461
         830000     1660.00000
1462

    
1463
   Energies (kJ/mol)
1464
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1465
    2.70246e+03    1.32951e+04    3.45972e+03    1.55444e+04    3.00109e+02
1466
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1467
    6.53004e+03   -2.77955e+02    2.96559e+16   -1.81762e+05    1.19834e+03
1468
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1469
    2.96559e+16    5.73046e+04    2.96559e+16    2.96559e+16    2.58521e+02
1470
 Pressure (bar)   Constr. rmsd
1471
   -1.19502e+27    1.59934e-04
1472

    
1473
           Step           Time
1474
         840000     1680.00000
1475

    
1476
   Energies (kJ/mol)
1477
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1478
    2.75832e+03    1.30992e+04    3.49747e+03    1.54205e+04    2.92846e+02
1479
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1480
    6.49104e+03   -2.79119e+02    6.27151e+16   -1.75028e+05    1.28904e+03
1481
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1482
    6.27151e+16    5.71334e+04    6.27151e+16    6.27151e+16    2.57748e+02
1483
 Pressure (bar)   Constr. rmsd
1484
    3.11335e+27    1.60338e-04
1485

    
1486
           Step           Time
1487
         850000     1700.00000
1488

    
1489
   Energies (kJ/mol)
1490
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1491
    2.80131e+03    1.30026e+04    3.52944e+03    1.59647e+04    2.96877e+02
1492
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1493
    6.54605e+03   -2.79227e+02    1.39001e+15   -1.74323e+05    1.21647e+03
1494
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1495
    1.39001e+15    5.64738e+04    1.39001e+15    1.39001e+15    2.54773e+02
1496
 Pressure (bar)   Constr. rmsd
1497
   -2.33652e+27    1.60816e-04
1498

    
1499
           Step           Time
1500
         860000     1720.00000
1501

    
1502
   Energies (kJ/mol)
1503
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1504
    2.73020e+03    1.32924e+04    3.50208e+03    1.59179e+04    2.97689e+02
1505
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1506
    6.53132e+03   -2.78419e+02    1.07507e+14   -1.79730e+05    1.21695e+03
1507
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1508
    1.07507e+14    5.69121e+04    1.07507e+14    1.07507e+14    2.56750e+02
1509
 Pressure (bar)   Constr. rmsd
1510
   -8.18213e+26    1.60142e-04
1511

    
1512
           Step           Time
1513
         870000     1740.00000
1514

    
1515
   Energies (kJ/mol)
1516
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1517
    2.64621e+03    1.33024e+04    3.45526e+03    1.56429e+04    2.87616e+02
1518
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1519
    6.52222e+03   -2.79374e+02    2.53872e+12   -1.80737e+05    1.18318e+03
1520
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1521
    2.53872e+12    5.77306e+04    2.53872e+12    2.53872e+12    2.60442e+02
1522
 Pressure (bar)   Constr. rmsd
1523
    2.71786e+27    1.59334e-04
1524

    
1525
           Step           Time
1526
         880000     1760.00000
1527

    
1528
   Energies (kJ/mol)
1529
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1530
    2.78788e+03    1.34012e+04    3.48788e+03    1.57132e+04    3.00896e+02
1531
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1532
    6.50162e+03   -2.78533e+02    4.90099e+11   -1.82344e+05    1.15574e+03
1533
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1534
    4.90099e+11    5.72136e+04    4.90099e+11    4.90099e+11    2.58110e+02
1535
 Pressure (bar)   Constr. rmsd
1536
    3.85958e+27    1.59875e-04
1537

    
1538
           Step           Time
1539
         890000     1780.00000
1540

    
1541
   Energies (kJ/mol)
1542
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1543
    2.68494e+03    1.32267e+04    3.50914e+03    1.55880e+04    2.94293e+02
1544
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1545
    6.50861e+03   -2.78820e+02    3.10269e+11   -1.90408e+05    1.15224e+03
1546
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1547
    3.10268e+11    5.71057e+04    3.10268e+11    3.10268e+11    2.57623e+02
1548
 Pressure (bar)   Constr. rmsd
1549
   -1.09666e+26    1.59332e-04
1550

    
1551
           Step           Time
1552
         900000     1800.00000
1553

    
1554
   Energies (kJ/mol)
1555
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1556
    2.79850e+03    1.33195e+04    3.53619e+03    1.58717e+04    3.19892e+02
1557
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1558
    6.53184e+03   -2.77660e+02    1.15745e+12   -2.01751e+05    1.10934e+03
1559
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1560
    1.15745e+12    5.73262e+04    1.15745e+12    1.15745e+12    2.58618e+02
1561
 Pressure (bar)   Constr. rmsd
1562
    5.95628e+27    1.58576e-04
1563

    
1564
           Step           Time
1565
         910000     1820.00000
1566

    
1567
   Energies (kJ/mol)
1568
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1569
    2.91212e+03    1.33324e+04    3.55834e+03    1.55216e+04    3.12843e+02
1570
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1571
    6.46597e+03   -2.76187e+02    1.32102e+13   -2.03275e+05    1.10410e+03
1572
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1573
    1.32102e+13    5.71960e+04    1.32102e+13    1.32102e+13    2.58031e+02
1574
 Pressure (bar)   Constr. rmsd
1575
   -1.80893e+27    1.60107e-04
1576

    
1577
           Step           Time
1578
         920000     1840.00000
1579

    
1580
   Energies (kJ/mol)
1581
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1582
    2.74675e+03    1.31675e+04    3.49544e+03    1.53626e+04    2.94355e+02
1583
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1584
    6.44189e+03   -2.78865e+02    5.43611e+11   -1.98961e+05    1.10340e+03
1585
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1586
    5.43611e+11    5.63292e+04    5.43611e+11    5.43611e+11    2.54120e+02
1587
 Pressure (bar)   Constr. rmsd
1588
    7.59958e+26    1.58887e-04
1589

    
1590
           Step           Time
1591
         930000     1860.00000
1592

    
1593
   Energies (kJ/mol)
1594
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1595
    2.75880e+03    1.33463e+04    3.54575e+03    1.55756e+04    2.98987e+02
1596
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1597
    6.49630e+03   -2.78690e+02    1.33232e+13   -1.88509e+05    1.06726e+03
1598
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1599
    1.33232e+13    5.67099e+04    1.33232e+13    1.33232e+13    2.55838e+02
1600
 Pressure (bar)   Constr. rmsd
1601
    2.65204e+27    1.59062e-04
1602

    
1603
           Step           Time
1604
         940000     1880.00000
1605

    
1606
   Energies (kJ/mol)
1607
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1608
    2.70324e+03    1.33644e+04    3.44704e+03    1.53252e+04    2.82535e+02
1609
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1610
    6.52804e+03   -2.79108e+02    2.11779e+14   -1.91310e+05    1.08172e+03
1611
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1612
    2.11779e+14    5.73031e+04    2.11779e+14    2.11779e+14    2.58514e+02
1613
 Pressure (bar)   Constr. rmsd
1614
   -5.36716e+27    1.58782e-04
1615

    
1616
           Step           Time
1617
         950000     1900.00000
1618

    
1619
   Energies (kJ/mol)
1620
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1621
    2.84672e+03    1.32347e+04    3.63189e+03    1.57537e+04    3.02682e+02
1622
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1623
    6.48928e+03   -2.79823e+02    6.35448e+15   -1.91454e+05    1.13968e+03
1624
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1625
    6.35448e+15    5.72769e+04    6.35448e+15    6.35448e+15    2.58396e+02
1626
 Pressure (bar)   Constr. rmsd
1627
    5.63807e+27    1.58464e-04
1628

    
1629
           Step           Time
1630
         960000     1920.00000
1631

    
1632
   Energies (kJ/mol)
1633
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1634
    2.75805e+03    1.29341e+04    3.61946e+03    1.57866e+04    2.96201e+02
1635
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1636
    6.50823e+03   -2.80034e+02    6.60141e+15   -1.97150e+05    1.08872e+03
1637
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1638
    6.60141e+15    5.69461e+04    6.60141e+15    6.60141e+15    2.56903e+02
1639
 Pressure (bar)   Constr. rmsd
1640
   -4.35786e+27    1.59320e-04
1641

    
1642
           Step           Time
1643
         970000     1940.00000
1644

    
1645
   Energies (kJ/mol)
1646
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1647
    2.64574e+03    1.34179e+04    3.44664e+03    1.57919e+04    2.97874e+02
1648
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1649
    6.55173e+03   -2.77443e+02    4.42447e+14   -1.86034e+05    1.21003e+03
1650
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1651
    4.42447e+14    5.73912e+04    4.42447e+14    4.42447e+14    2.58911e+02
1652
 Pressure (bar)   Constr. rmsd
1653
   -1.38527e+26    1.58476e-04
1654

    
1655
           Step           Time
1656
         980000     1960.00000
1657

    
1658
   Energies (kJ/mol)
1659
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1660
    2.69523e+03    1.33013e+04    3.42493e+03    1.57262e+04    2.91135e+02
1661
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1662
    6.55535e+03   -2.78488e+02    1.14809e+13   -1.81278e+05    1.18821e+03
1663
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1664
    1.14809e+13    5.69351e+04    1.14809e+13    1.14809e+13    2.56854e+02
1665
 Pressure (bar)   Constr. rmsd
1666
    2.35384e+27    1.59437e-04
1667

    
1668
           Step           Time
1669
         990000     1980.00000
1670

    
1671
   Energies (kJ/mol)
1672
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1673
    2.76003e+03    1.31995e+04    3.53851e+03    1.58178e+04    3.00871e+02
1674
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1675
    6.52028e+03   -2.78414e+02    3.39818e+13   -1.80295e+05    1.16502e+03
1676
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1677
    3.39818e+13    5.66012e+04    3.39818e+13    3.39818e+13    2.55348e+02
1678
 Pressure (bar)   Constr. rmsd
1679
    2.64460e+27    1.59260e-04
1680

    
1681
           Step           Time
1682
        1000000     2000.00000
1683

    
1684
   Energies (kJ/mol)
1685
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1686
    2.63148e+03    1.32426e+04    3.50010e+03    1.60391e+04    2.93511e+02
1687
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1688
    6.59062e+03   -2.78598e+02    8.80835e+12   -1.80361e+05    1.09753e+03
1689
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1690
    8.80835e+12    5.65571e+04    8.80835e+12    8.80835e+12    2.55148e+02
1691
 Pressure (bar)   Constr. rmsd
1692
    6.56295e+27    1.58287e-04
1693

    
1694
           Step           Time
1695
        1010000     2020.00000
1696

    
1697
   Energies (kJ/mol)
1698
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1699
    2.69654e+03    1.30827e+04    3.51725e+03    1.58155e+04    3.03194e+02
1700
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1701
    6.51066e+03   -2.78064e+02    2.03009e+15   -1.79095e+05    1.09589e+03
1702
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1703
    2.03009e+15    5.63215e+04    2.03009e+15    2.03009e+15    2.54086e+02
1704
 Pressure (bar)   Constr. rmsd
1705
    1.45525e+27    1.58993e-04
1706

    
1707
           Step           Time
1708
        1020000     2040.00000
1709

    
1710
   Energies (kJ/mol)
1711
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1712
    2.89611e+03    1.30497e+04    3.44309e+03    1.56964e+04    3.01744e+02
1713
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1714
    6.50926e+03   -2.76904e+02    1.63476e+12   -2.00126e+05    1.11544e+03
1715
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1716
    1.63476e+12    5.71478e+04    1.63476e+12    1.63476e+12    2.57813e+02
1717
 Pressure (bar)   Constr. rmsd
1718
    3.36402e+27    1.60089e-04
1719

    
1720
           Step           Time
1721
        1030000     2060.00000
1722

    
1723
   Energies (kJ/mol)
1724
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1725
    2.61023e+03    1.31580e+04    3.47109e+03    1.55313e+04    2.97574e+02
1726
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1727
    6.54343e+03   -2.78086e+02    4.28309e+12   -2.00775e+05    1.04850e+03
1728
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1729
    4.28309e+12    5.66713e+04    4.28309e+12    4.28309e+12    2.55664e+02
1730
 Pressure (bar)   Constr. rmsd
1731
   -1.44786e+26    1.58361e-04
1732

    
1733
Writing checkpoint, step 1037600 at Wed Apr 18 12:15:54 2018
1734

    
1735

    
1736
           Step           Time
1737
        1040000     2080.00000
1738

    
1739
   Energies (kJ/mol)
1740
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1741
    2.77983e+03    1.34472e+04    3.58841e+03    1.56438e+04    2.96002e+02
1742
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1743
    6.51593e+03   -2.79280e+02    4.52087e+11   -1.88313e+05    1.06072e+03
1744
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1745
    4.52087e+11    5.63406e+04    4.52087e+11    4.52087e+11    2.54172e+02
1746
 Pressure (bar)   Constr. rmsd
1747
   -3.46773e+27    1.58248e-04
1748

    
1749
           Step           Time
1750
        1050000     2100.00000
1751

    
1752
   Energies (kJ/mol)
1753
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1754
    2.87286e+03    1.31660e+04    3.50112e+03    1.56257e+04    2.96210e+02
1755
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1756
    6.52122e+03   -2.78419e+02    5.95202e+15   -1.77527e+05    1.10148e+03
1757
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1758
    5.95202e+15    5.71827e+04    5.95202e+15    5.95202e+15    2.57971e+02
1759
 Pressure (bar)   Constr. rmsd
1760
    1.17138e+27    1.57343e-04
1761

    
1762
           Step           Time
1763
        1060000     2120.00000
1764

    
1765
   Energies (kJ/mol)
1766
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1767
    2.85939e+03    1.34528e+04    3.48936e+03    1.55753e+04    3.01716e+02
1768
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1769
    6.50026e+03   -2.77112e+02    5.21121e+14   -1.71315e+05    1.07902e+03
1770
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1771
    5.21121e+14    5.61114e+04    5.21121e+14    5.21121e+14    2.53138e+02
1772
 Pressure (bar)   Constr. rmsd
1773
    1.79981e+27    1.57823e-04
1774

    
1775
           Step           Time
1776
        1070000     2140.00000
1777

    
1778
   Energies (kJ/mol)
1779
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1780
    2.75403e+03    1.30167e+04    3.77109e+03    1.55761e+04    3.04847e+02
1781
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1782
    6.60068e+03   -2.81864e+02    2.56221e+15   -1.77220e+05    1.06394e+03
1783
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1784
    2.56221e+15    5.68837e+04    2.56221e+15    2.56221e+15    2.56622e+02
1785
 Pressure (bar)   Constr. rmsd
1786
    2.08460e+27    1.58803e-04
1787

    
1788
           Step           Time
1789
        1080000     2160.00000
1790

    
1791
   Energies (kJ/mol)
1792
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1793
    2.83546e+03    1.31877e+04    3.50084e+03    1.57594e+04    2.98045e+02
1794
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1795
    6.47930e+03   -2.77040e+02    1.17870e+22   -1.75471e+05    1.06351e+03
1796
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1797
    1.17870e+22    5.66249e+04    1.17870e+22    1.17870e+22    2.55454e+02
1798
 Pressure (bar)   Constr. rmsd
1799
   -3.88989e+27    1.57636e-04
1800

    
1801
           Step           Time
1802
        1090000     2180.00000
1803

    
1804
   Energies (kJ/mol)
1805
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1806
    2.59864e+03    1.30778e+04    3.43452e+03    1.58206e+04    2.89223e+02
1807
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1808
    6.55721e+03   -2.78353e+02    2.76617e+15   -1.84600e+05    1.08804e+03
1809
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1810
    2.76617e+15    5.70629e+04    2.76617e+15    2.76617e+15    2.57430e+02
1811
 Pressure (bar)   Constr. rmsd
1812
    4.48867e+27    1.58175e-04
1813

    
1814
           Step           Time
1815
        1100000     2200.00000
1816

    
1817
   Energies (kJ/mol)
1818
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1819
    2.67150e+03    1.33746e+04    3.47216e+03    1.58355e+04    2.87108e+02
1820
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1821
    6.59547e+03   -2.79594e+02    1.65393e+16   -1.83677e+05    1.07409e+03
1822
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1823
    1.65393e+16    5.62517e+04    1.65393e+16    1.65393e+16    2.53771e+02
1824
 Pressure (bar)   Constr. rmsd
1825
    4.39846e+27    1.57880e-04
1826

    
1827
           Step           Time
1828
        1110000     2220.00000
1829

    
1830
   Energies (kJ/mol)
1831
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1832
    2.70451e+03    1.30107e+04    3.35902e+03    1.56363e+04    2.89083e+02
1833
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1834
    6.47040e+03   -2.77377e+02    1.86966e+21   -1.75636e+05    1.08607e+03
1835
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1836
    1.86966e+21    5.65052e+04    1.86966e+21    1.86966e+21    2.54914e+02
1837
 Pressure (bar)   Constr. rmsd
1838
    4.83816e+27    1.56677e-04
1839

    
1840
           Step           Time
1841
        1120000     2240.00000
1842

    
1843
   Energies (kJ/mol)
1844
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1845
    2.65949e+03    1.33269e+04    3.56648e+03    1.56776e+04    3.06247e+02
1846
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1847
    6.56092e+03   -2.79054e+02    2.69299e+16   -1.75240e+05    1.07561e+03
1848
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1849
    2.69299e+16    5.77711e+04    2.69299e+16    2.69299e+16    2.60625e+02
1850
 Pressure (bar)   Constr. rmsd
1851
   -2.61910e+27    1.56575e-04
1852

    
1853
           Step           Time
1854
        1130000     2260.00000
1855

    
1856
   Energies (kJ/mol)
1857
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1858
    2.77569e+03    1.34212e+04    3.40646e+03    1.61807e+04    2.85052e+02
1859
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1860
    6.53971e+03   -2.77916e+02    1.72201e+18   -1.72462e+05    1.05598e+03
1861
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1862
    1.72201e+18    5.73341e+04    1.72201e+18    1.72201e+18    2.58654e+02
1863
 Pressure (bar)   Constr. rmsd
1864
    2.45543e+27    1.56499e-04
1865

    
1866
           Step           Time
1867
        1140000     2280.00000
1868

    
1869
   Energies (kJ/mol)
1870
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1871
    2.68704e+03    1.32323e+04    3.49524e+03    1.58224e+04    2.81753e+02
1872
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1873
    6.55445e+03   -2.80214e+02    1.67605e+14   -1.75940e+05    1.02267e+03
1874
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1875
    1.67605e+14    5.60666e+04    1.67605e+14    1.67605e+14    2.52936e+02
1876
 Pressure (bar)   Constr. rmsd
1877
   -5.03838e+27    1.55767e-04
1878

    
1879
           Step           Time
1880
        1150000     2300.00000
1881

    
1882
   Energies (kJ/mol)
1883
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1884
    2.61404e+03    1.29924e+04    3.48539e+03    1.56623e+04    2.96412e+02
1885
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1886
    6.53320e+03   -2.79646e+02    3.47167e+13   -1.88612e+05    1.09853e+03
1887
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1888
    3.47167e+13    5.65110e+04    3.47167e+13    3.47167e+13    2.54940e+02
1889
 Pressure (bar)   Constr. rmsd
1890
   -7.97482e+26    1.56195e-04
1891

    
1892
           Step           Time
1893
        1160000     2320.00000
1894

    
1895
   Energies (kJ/mol)
1896
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1897
    2.77110e+03    1.33787e+04    3.53893e+03    1.59337e+04    2.99150e+02
1898
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1899
    6.51982e+03   -2.78479e+02    2.83061e+12   -1.80105e+05    1.11182e+03
1900
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1901
    2.83061e+12    5.73781e+04    2.83061e+12    2.83061e+12    2.58852e+02
1902
 Pressure (bar)   Constr. rmsd
1903
   -2.36469e+27    1.56657e-04
1904

    
1905
           Step           Time
1906
        1170000     2340.00000
1907

    
1908
   Energies (kJ/mol)
1909
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1910
    2.69612e+03    1.34293e+04    3.60267e+03    1.58195e+04    3.08812e+02
1911
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1912
    6.47030e+03   -2.76900e+02    2.18724e+12   -1.71023e+05    1.09096e+03
1913
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1914
    2.18724e+12    5.79517e+04    2.18724e+12    2.18724e+12    2.61440e+02
1915
 Pressure (bar)   Constr. rmsd
1916
   -7.92251e+25    1.54972e-04
1917

    
1918
           Step           Time
1919
        1180000     2360.00000
1920

    
1921
   Energies (kJ/mol)
1922
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1923
    2.80628e+03    1.34418e+04    3.59651e+03    1.61186e+04    3.03986e+02
1924
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1925
    6.46542e+03   -2.78580e+02    1.00647e+14   -1.67529e+05    1.07357e+03
1926
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1927
    1.00647e+14    5.69689e+04    1.00647e+14    1.00647e+14    2.57006e+02
1928
 Pressure (bar)   Constr. rmsd
1929
   -8.75367e+27    1.55619e-04
1930

    
1931
           Step           Time
1932
        1190000     2380.00000
1933

    
1934
   Energies (kJ/mol)
1935
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1936
    2.66882e+03    1.32265e+04    3.40819e+03    1.59890e+04    2.92911e+02
1937
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1938
    6.53537e+03   -2.78524e+02    3.29267e+14   -1.72703e+05    1.05283e+03
1939
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1940
    3.29267e+14    5.67779e+04    3.29267e+14    3.29267e+14    2.56145e+02
1941
 Pressure (bar)   Constr. rmsd
1942
   -1.43321e+27    1.57286e-04
1943

    
1944
           Step           Time
1945
        1200000     2400.00000
1946

    
1947
   Energies (kJ/mol)
1948
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1949
    2.69267e+03    1.31048e+04    3.50267e+03    1.56831e+04    3.02902e+02
1950
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1951
    6.50734e+03   -2.78547e+02    1.05889e+18   -1.73352e+05    1.04471e+03
1952
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1953
    1.05889e+18    5.83970e+04    1.05889e+18    1.05889e+18    2.63449e+02
1954
 Pressure (bar)   Constr. rmsd
1955
    4.16740e+27    1.69823e-04
1956

    
1957
           Step           Time
1958
        1210000     2420.00000
1959

    
1960
   Energies (kJ/mol)
1961
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1962
    2.63674e+03    1.32754e+04    3.42847e+03    1.54146e+04    2.94750e+02
1963
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1964
    6.49846e+03   -2.76947e+02    4.06130e+14   -1.84753e+05    1.02151e+03
1965
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1966
    4.06130e+14    5.64579e+04    4.06130e+14    4.06130e+14    2.54701e+02
1967
 Pressure (bar)   Constr. rmsd
1968
   -3.41885e+27    1.55307e-04
1969

    
1970
           Step           Time
1971
        1220000     2440.00000
1972

    
1973
   Energies (kJ/mol)
1974
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1975
    2.63710e+03    1.30472e+04    3.40225e+03    1.53065e+04    2.97219e+02
1976
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1977
    6.50249e+03   -2.77331e+02    3.05080e+11   -1.92383e+05    1.03109e+03
1978
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1979
    3.05079e+11    5.70905e+04    3.05080e+11    3.05079e+11    2.57555e+02
1980
 Pressure (bar)   Constr. rmsd
1981
   -2.89581e+27    1.54539e-04
1982

    
1983
           Step           Time
1984
        1230000     2460.00000
1985

    
1986
   Energies (kJ/mol)
1987
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
1988
    2.71739e+03    1.33290e+04    3.48619e+03    1.55121e+04    2.84678e+02
1989
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
1990
    6.46309e+03   -2.80221e+02    4.48702e+09   -1.92820e+05    1.05353e+03
1991
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
1992
    4.48687e+09    5.70510e+04    4.48693e+09    4.48682e+09    2.57377e+02
1993
 Pressure (bar)   Constr. rmsd
1994
   -3.22324e+27    1.56063e-04
1995

    
1996
           Step           Time
1997
        1240000     2480.00000
1998

    
1999
   Energies (kJ/mol)
2000
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2001
    2.74192e+03    1.33304e+04    3.48482e+03    1.55964e+04    2.89126e+02
2002
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2003
    6.47481e+03   -2.80383e+02    7.05333e+09   -1.96391e+05    1.07932e+03
2004
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2005
    7.05317e+09    5.57019e+04    7.05323e+09    7.05313e+09    2.51290e+02
2006
 Pressure (bar)   Constr. rmsd
2007
   -7.01930e+27    1.55043e-04
2008

    
2009
           Step           Time
2010
        1250000     2500.00000
2011

    
2012
   Energies (kJ/mol)
2013
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2014
    2.73069e+03    1.33971e+04    3.51688e+03    1.60715e+04    2.97648e+02
2015
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2016
    6.52365e+03   -2.78615e+02    2.30058e+10   -2.00027e+05    1.02366e+03
2017
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2018
    2.30056e+10    5.67302e+04    2.30057e+10    2.30056e+10    2.55929e+02
2019
 Pressure (bar)   Constr. rmsd
2020
    7.18829e+27    1.55948e-04
2021

    
2022
           Step           Time
2023
        1260000     2520.00000
2024

    
2025
   Energies (kJ/mol)
2026
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2027
    2.88021e+03    1.30332e+04    3.44212e+03    1.54513e+04    3.01812e+02
2028
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2029
    6.49312e+03   -2.77698e+02    4.59860e+11   -1.86440e+05    1.03257e+03
2030
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2031
    4.59860e+11    5.74144e+04    4.59860e+11    4.59860e+11    2.59016e+02
2032
 Pressure (bar)   Constr. rmsd
2033
   -3.59962e+27    1.55829e-04
2034

    
2035
           Step           Time
2036
        1270000     2540.00000
2037

    
2038
   Energies (kJ/mol)
2039
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2040
    2.76333e+03    1.32213e+04    3.44847e+03    1.56114e+04    2.94447e+02
2041
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2042
    6.48588e+03   -2.78454e+02    8.77154e+12   -1.68482e+05    1.04878e+03
2043
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2044
    8.77154e+12    5.70341e+04    8.77154e+12    8.77154e+12    2.57300e+02
2045
 Pressure (bar)   Constr. rmsd
2046
   -7.61442e+25    1.55174e-04
2047

    
2048
           Step           Time
2049
        1280000     2560.00000
2050

    
2051
   Energies (kJ/mol)
2052
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2053
    2.63472e+03    1.28859e+04    3.55994e+03    1.56465e+04    3.04368e+02
2054
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2055
    6.52199e+03   -2.79775e+02    1.34855e+16   -1.47446e+05    1.02522e+03
2056
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2057
    1.34855e+16    5.68852e+04    1.34855e+16    1.34855e+16    2.56628e+02
2058
 Pressure (bar)   Constr. rmsd
2059
   -1.44681e+27    1.53098e-04
2060

    
2061
           Step           Time
2062
        1290000     2580.00000
2063

    
2064
   Energies (kJ/mol)
2065
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2066
    2.64234e+03    1.31319e+04    3.52364e+03    1.57752e+04    2.98406e+02
2067
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2068
    6.55610e+03   -2.80066e+02    7.91224e+17   -1.14725e+05    1.08853e+03
2069
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2070
    7.91224e+17    5.67131e+04    7.91224e+17    7.91224e+17    2.55852e+02
2071
 Pressure (bar)   Constr. rmsd
2072
    9.71373e+26    1.52935e-04
2073

    
2074
           Step           Time
2075
        1300000     2600.00000
2076

    
2077
   Energies (kJ/mol)
2078
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2079
    2.74351e+03    1.31681e+04    3.49366e+03    1.59661e+04    2.92326e+02
2080
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2081
    6.50329e+03   -2.79446e+02    1.71347e+16   -1.43668e+05    1.00017e+03
2082
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2083
    1.71347e+16    5.67474e+04    1.71347e+16    1.71347e+16    2.56007e+02
2084
 Pressure (bar)   Constr. rmsd
2085
    2.28420e+27    1.54480e-04
2086

    
2087
           Step           Time
2088
        1310000     2620.00000
2089

    
2090
   Energies (kJ/mol)
2091
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2092
    2.70328e+03    1.28822e+04    3.38500e+03    1.58417e+04    2.93884e+02
2093
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2094
    6.50538e+03   -2.78099e+02    4.48682e+11   -1.86681e+05    1.04632e+03
2095
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2096
    4.48682e+11    5.68076e+04    4.48682e+11    4.48682e+11    2.56279e+02
2097
 Pressure (bar)   Constr. rmsd
2098
    1.22805e+27    1.53572e-04
2099

    
2100
           Step           Time
2101
        1320000     2640.00000
2102

    
2103
   Energies (kJ/mol)
2104
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2105
    2.73668e+03    1.32673e+04    3.50188e+03    1.57744e+04    2.96896e+02
2106
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2107
    6.52447e+03   -2.79020e+02    3.94912e+12   -1.69464e+05    1.01712e+03
2108
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2109
    3.94912e+12    5.73190e+04    3.94912e+12    3.94912e+12    2.58585e+02
2110
 Pressure (bar)   Constr. rmsd
2111
    6.78869e+27    1.53034e-04
2112

    
2113
           Step           Time
2114
        1330000     2660.00000
2115

    
2116
   Energies (kJ/mol)
2117
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2118
    2.67632e+03    1.31065e+04    3.50556e+03    1.58160e+04    2.99544e+02
2119
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2120
    6.51459e+03   -2.77945e+02    4.63729e+14   -1.79921e+05    9.85397e+02
2121
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2122
    4.63729e+14    5.68953e+04    4.63729e+14    4.63729e+14    2.56674e+02
2123
 Pressure (bar)   Constr. rmsd
2124
   -3.97941e+27    1.53010e-04
2125

    
2126
           Step           Time
2127
        1340000     2680.00000
2128

    
2129
   Energies (kJ/mol)
2130
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2131
    2.85064e+03    1.35670e+04    3.54892e+03    1.61519e+04    3.13918e+02
2132
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2133
    6.48587e+03   -2.76272e+02    1.70259e+13   -1.80134e+05    1.03962e+03
2134
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2135
    1.70259e+13    5.71598e+04    1.70259e+13    1.70259e+13    2.57867e+02
2136
 Pressure (bar)   Constr. rmsd
2137
    6.51715e+27    1.52805e-04
2138

    
2139
           Step           Time
2140
        1350000     2700.00000
2141

    
2142
   Energies (kJ/mol)
2143
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2144
    2.71744e+03    1.30694e+04    3.48398e+03    1.60629e+04    2.86817e+02
2145
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2146
    6.53777e+03   -2.80508e+02    2.10865e+11   -1.81944e+05    1.01195e+03
2147
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2148
    2.10865e+11    5.69273e+04    2.10865e+11    2.10865e+11    2.56819e+02
2149
 Pressure (bar)   Constr. rmsd
2150
    2.23405e+27    1.53796e-04
2151

    
2152
           Step           Time
2153
        1360000     2720.00000
2154

    
2155
   Energies (kJ/mol)
2156
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2157
    2.73325e+03    1.31332e+04    3.58925e+03    1.65267e+04    3.03121e+02
2158
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2159
    6.51870e+03   -2.80416e+02    2.06432e+11   -1.77902e+05    9.93992e+02
2160
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2161
    2.06431e+11    5.72863e+04    2.06431e+11    2.06431e+11    2.58438e+02
2162
 Pressure (bar)   Constr. rmsd
2163
   -4.96787e+27    1.52711e-04
2164

    
2165
           Step           Time
2166
        1370000     2740.00000
2167

    
2168
   Energies (kJ/mol)
2169
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2170
    2.71946e+03    1.31715e+04    3.58673e+03    1.62472e+04    3.02390e+02
2171
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2172
    6.44683e+03   -2.78338e+02    4.72239e+16   -1.67510e+05    9.98988e+02
2173
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2174
    4.72239e+16    5.76363e+04    4.72239e+16    4.72239e+16    2.60017e+02
2175
 Pressure (bar)   Constr. rmsd
2176
    5.80293e+27    1.52185e-04
2177

    
2178
           Step           Time
2179
        1380000     2760.00000
2180

    
2181
   Energies (kJ/mol)
2182
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2183
    2.77071e+03    1.33429e+04    3.41807e+03    1.60861e+04    2.87159e+02
2184
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2185
    6.51639e+03   -2.79059e+02    6.44925e+15   -1.44135e+05    1.01608e+03
2186
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2187
    6.44925e+15    5.75418e+04    6.44925e+15    6.44925e+15    2.59591e+02
2188
 Pressure (bar)   Constr. rmsd
2189
    5.56511e+27    1.51802e-04
2190

    
2191
           Step           Time
2192
        1390000     2780.00000
2193

    
2194
   Energies (kJ/mol)
2195
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2196
    2.84538e+03    1.34158e+04    3.51978e+03    1.59817e+04    3.03282e+02
2197
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2198
    6.49999e+03   -2.78665e+02    5.71698e+12   -1.55891e+05    1.02375e+03
2199
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2200
    5.71698e+12    5.70645e+04    5.71698e+12    5.71698e+12    2.57437e+02
2201
 Pressure (bar)   Constr. rmsd
2202
    7.89685e+26    1.51720e-04
2203

    
2204
           Step           Time
2205
        1400000     2800.00000
2206

    
2207
   Energies (kJ/mol)
2208
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2209
    2.62990e+03    1.32030e+04    3.60783e+03    1.59056e+04    3.04229e+02
2210
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2211
    6.54293e+03   -2.79141e+02    1.03896e+13   -1.63537e+05    1.03217e+03
2212
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2213
    1.03896e+13    5.72804e+04    1.03896e+13    1.03896e+13    2.58411e+02
2214
 Pressure (bar)   Constr. rmsd
2215
   -2.01580e+27    1.52114e-04
2216

    
2217
           Step           Time
2218
        1410000     2820.00000
2219

    
2220
   Energies (kJ/mol)
2221
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2222
    2.61258e+03    1.32618e+04    3.42778e+03    1.57481e+04    2.87563e+02
2223
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2224
    6.49853e+03   -2.78768e+02    2.04353e+15   -1.64338e+05    9.99186e+02
2225
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2226
    2.04353e+15    5.73368e+04    2.04353e+15    2.04353e+15    2.58666e+02
2227
 Pressure (bar)   Constr. rmsd
2228
   -6.07541e+26    1.51732e-04
2229

    
2230
           Step           Time
2231
        1420000     2840.00000
2232

    
2233
   Energies (kJ/mol)
2234
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2235
    2.70789e+03    1.31943e+04    3.46648e+03    1.59025e+04    2.96577e+02
2236
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2237
    6.48544e+03   -2.76869e+02    4.46533e+13   -1.65434e+05    9.85071e+02
2238
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2239
    4.46533e+13    5.75297e+04    4.46533e+13    4.46533e+13    2.59536e+02
2240
 Pressure (bar)   Constr. rmsd
2241
    4.65078e+26    1.51971e-04
2242

    
2243
           Step           Time
2244
        1430000     2860.00000
2245

    
2246
   Energies (kJ/mol)
2247
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2248
    2.63385e+03    1.33046e+04    3.54277e+03    1.56743e+04    3.03447e+02
2249
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2250
    6.52479e+03   -2.78570e+02    4.65862e+17   -1.83801e+05    9.54777e+02
2251
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2252
    4.65862e+17    5.71897e+04    4.65862e+17    4.65862e+17    2.58002e+02
2253
 Pressure (bar)   Constr. rmsd
2254
    2.28195e+27    1.52012e-04
2255

    
2256
           Step           Time
2257
        1440000     2880.00000
2258

    
2259
   Energies (kJ/mol)
2260
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2261
    2.84415e+03    1.31314e+04    3.35051e+03    1.57830e+04    2.89195e+02
2262
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2263
    6.48071e+03   -2.75211e+02    1.07812e+14   -1.98931e+05    1.02732e+03
2264
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2265
    1.07812e+14    5.80585e+04    1.07812e+14    1.07812e+14    2.61922e+02
2266
 Pressure (bar)   Constr. rmsd
2267
    3.88724e+27    1.50105e-04
2268

    
2269
           Step           Time
2270
        1450000     2900.00000
2271

    
2272
   Energies (kJ/mol)
2273
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2274
    2.80724e+03    1.31285e+04    3.44143e+03    1.56701e+04    2.92806e+02
2275
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2276
    6.48648e+03   -2.78619e+02    2.56645e+14   -1.97633e+05    1.00411e+03
2277
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2278
    2.56645e+14    5.69005e+04    2.56645e+14    2.56645e+14    2.56697e+02
2279
 Pressure (bar)   Constr. rmsd
2280
    1.13327e+27    1.50103e-04
2281

    
2282
           Step           Time
2283
        1460000     2920.00000
2284

    
2285
   Energies (kJ/mol)
2286
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2287
    2.72186e+03    1.35563e+04    3.49751e+03    1.57831e+04    3.00931e+02
2288
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2289
    6.53495e+03   -2.77235e+02    2.20011e+10   -2.03110e+05    1.04068e+03
2290
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2291
    2.20009e+10    5.73633e+04    2.20010e+10    2.20009e+10    2.58786e+02
2292
 Pressure (bar)   Constr. rmsd
2293
    1.11309e+27    1.49524e-04
2294

    
2295
           Step           Time
2296
        1470000     2940.00000
2297

    
2298
   Energies (kJ/mol)
2299
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2300
    2.84655e+03    1.32464e+04    3.40400e+03    1.57740e+04    2.86911e+02
2301
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2302
    6.50004e+03   -2.78315e+02    3.21466e+10   -1.92662e+05    1.02481e+03
2303
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2304
    3.21465e+10    5.66561e+04    3.21465e+10    3.21464e+10    2.55595e+02
2305
 Pressure (bar)   Constr. rmsd
2306
   -6.58450e+26    1.50446e-04
2307

    
2308
           Step           Time
2309
        1480000     2960.00000
2310

    
2311
   Energies (kJ/mol)
2312
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2313
    2.90965e+03    1.33386e+04    3.53239e+03    1.59046e+04    2.97150e+02
2314
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2315
    6.48597e+03   -2.78509e+02    1.30154e+12   -1.68762e+05    9.60409e+02
2316
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2317
    1.30154e+12    5.75299e+04    1.30154e+12    1.30154e+12    2.59537e+02
2318
 Pressure (bar)   Constr. rmsd
2319
    8.61827e+27    1.50618e-04
2320

    
2321
           Step           Time
2322
        1490000     2980.00000
2323

    
2324
   Energies (kJ/mol)
2325
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2326
    2.71570e+03    1.33560e+04    3.49753e+03    1.60212e+04    2.94287e+02
2327
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2328
    6.51454e+03   -2.77859e+02    9.36743e+11   -1.74942e+05    9.87359e+02
2329
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2330
    9.36743e+11    5.69880e+04    9.36743e+11    9.36743e+11    2.57092e+02
2331
 Pressure (bar)   Constr. rmsd
2332
   -3.33568e+27    1.50503e-04
2333

    
2334
           Step           Time
2335
        1500000     3000.00000
2336

    
2337
   Energies (kJ/mol)
2338
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2339
    2.72867e+03    1.32144e+04    3.44854e+03    1.60793e+04    2.90032e+02
2340
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2341
    6.51192e+03   -2.79788e+02    4.19843e+11   -1.77447e+05    1.00169e+03
2342
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2343
    4.19843e+11    5.74645e+04    4.19843e+11    4.19843e+11    2.59242e+02
2344
 Pressure (bar)   Constr. rmsd
2345
   -5.40251e+27    1.49780e-04
2346

    
2347
           Step           Time
2348
        1510000     3020.00000
2349

    
2350
   Energies (kJ/mol)
2351
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2352
    2.65510e+03    1.29694e+04    3.48091e+03    1.63249e+04    2.99534e+02
2353
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2354
    6.53810e+03   -2.79035e+02    7.53974e+13   -1.81617e+05    9.84195e+02
2355
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2356
    7.53974e+13    5.71050e+04    7.53974e+13    7.53974e+13    2.57620e+02
2357
 Pressure (bar)   Constr. rmsd
2358
   -1.32001e+27    1.49426e-04
2359

    
2360
           Step           Time
2361
        1520000     3040.00000
2362

    
2363
   Energies (kJ/mol)
2364
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2365
    2.73222e+03    1.31143e+04    3.47857e+03    1.57890e+04    3.00437e+02
2366
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2367
    6.46213e+03   -2.78360e+02    3.20345e+11   -1.87929e+05    9.90837e+02
2368
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2369
    3.20345e+11    5.74125e+04    3.20345e+11    3.20345e+11    2.59008e+02
2370
 Pressure (bar)   Constr. rmsd
2371
   -2.73666e+27    1.49432e-04
2372

    
2373
           Step           Time
2374
        1530000     3060.00000
2375

    
2376
   Energies (kJ/mol)
2377
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2378
    2.85453e+03    1.34247e+04    3.40661e+03    1.59161e+04    2.86965e+02
2379
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2380
    6.47014e+03   -2.78415e+02    1.06369e+12   -1.88532e+05    9.88148e+02
2381
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2382
    1.06369e+12    5.66282e+04    1.06369e+12    1.06369e+12    2.55469e+02
2383
 Pressure (bar)   Constr. rmsd
2384
    8.31827e+26    1.49691e-04
2385

    
2386
           Step           Time
2387
        1540000     3080.00000
2388

    
2389
   Energies (kJ/mol)
2390
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2391
    2.75681e+03    1.32343e+04    3.55052e+03    1.62146e+04    2.97661e+02
2392
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2393
    6.50602e+03   -2.79716e+02    2.11892e+11   -1.85222e+05    1.04093e+03
2394
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2395
    2.11892e+11    5.63886e+04    2.11892e+11    2.11892e+11    2.54388e+02
2396
 Pressure (bar)   Constr. rmsd
2397
    5.95981e+27    1.50925e-04
2398

    
2399
           Step           Time
2400
        1550000     3100.00000
2401

    
2402
   Energies (kJ/mol)
2403
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2404
    2.71714e+03    1.32156e+04    3.48952e+03    1.56788e+04    3.01621e+02
2405
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2406
    6.51023e+03   -2.77407e+02    7.82832e+11   -1.84212e+05    1.05618e+03
2407
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2408
    7.82832e+11    5.67087e+04    7.82832e+11    7.82832e+11    2.55832e+02
2409
 Pressure (bar)   Constr. rmsd
2410
    3.54550e+27    1.48966e-04
2411

    
2412
Writing checkpoint, step 1554100 at Wed Apr 18 12:30:54 2018
2413

    
2414

    
2415
           Step           Time
2416
        1560000     3120.00000
2417

    
2418
   Energies (kJ/mol)
2419
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2420
    2.69011e+03    1.29224e+04    3.51058e+03    1.55254e+04    2.90683e+02
2421
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2422
    6.49683e+03   -2.79647e+02    4.84418e+09   -1.93607e+05    1.01298e+03
2423
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2424
    4.84403e+09    5.74810e+04    4.84408e+09    4.84397e+09    2.59316e+02
2425
 Pressure (bar)   Constr. rmsd
2426
    4.39206e+27    1.49449e-04
2427

    
2428
           Step           Time
2429
        1570000     3140.00000
2430

    
2431
   Energies (kJ/mol)
2432
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2433
    2.77138e+03    1.32735e+04    3.37686e+03    1.56560e+04    2.97106e+02
2434
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2435
    6.52291e+03   -2.76861e+02    2.68606e+12   -1.90856e+05    1.00012e+03
2436
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2437
    2.68606e+12    5.67311e+04    2.68606e+12    2.68606e+12    2.55933e+02
2438
 Pressure (bar)   Constr. rmsd
2439
    4.05223e+27    1.48703e-04
2440

    
2441
           Step           Time
2442
        1580000     3160.00000
2443

    
2444
   Energies (kJ/mol)
2445
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2446
    2.68200e+03    1.31252e+04    3.43515e+03    1.58992e+04    2.89066e+02
2447
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2448
    6.50634e+03   -2.78445e+02    5.61695e+23   -1.80922e+05    1.01605e+03
2449
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2450
    5.61695e+23    5.67264e+04    5.61695e+23    5.61695e+23    2.55912e+02
2451
 Pressure (bar)   Constr. rmsd
2452
   -1.84457e+27    1.49168e-04
2453

    
2454
           Step           Time
2455
        1590000     3180.00000
2456

    
2457
   Energies (kJ/mol)
2458
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2459
    2.79424e+03    1.32310e+04    3.44655e+03    1.55506e+04    2.96174e+02
2460
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2461
    6.51587e+03   -2.78017e+02    9.46773e+11   -1.72091e+05    9.88568e+02
2462
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2463
    9.46773e+11    5.65575e+04    9.46773e+11    9.46773e+11    2.55150e+02
2464
 Pressure (bar)   Constr. rmsd
2465
   -8.46400e+27    1.49162e-04
2466

    
2467
           Step           Time
2468
        1600000     3200.00000
2469

    
2470
   Energies (kJ/mol)
2471
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2472
    2.78682e+03    1.30935e+04    3.56566e+03    1.56463e+04    2.98148e+02
2473
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2474
    6.52511e+03   -2.79448e+02    1.32503e+09   -1.91232e+05    9.99334e+02
2475
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2476
    1.32488e+09    5.73810e+04    1.32494e+09    1.32483e+09    2.58865e+02
2477
 Pressure (bar)   Constr. rmsd
2478
    5.99928e+26    1.49347e-04
2479

    
2480
           Step           Time
2481
        1610000     3220.00000
2482

    
2483
   Energies (kJ/mol)
2484
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2485
    2.57496e+03    1.32201e+04    3.56187e+03    1.54295e+04    2.96080e+02
2486
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2487
    6.53310e+03   -2.80581e+02    4.35560e+09   -1.88571e+05    1.02232e+03
2488
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2489
    4.35545e+09    5.72661e+04    4.35551e+09    4.35540e+09    2.58347e+02
2490
 Pressure (bar)   Constr. rmsd
2491
    1.32128e+27    1.47497e-04
2492

    
2493
           Step           Time
2494
        1620000     3240.00000
2495

    
2496
   Energies (kJ/mol)
2497
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2498
    2.71256e+03    1.36859e+04    3.61419e+03    1.55745e+04    3.02794e+02
2499
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2500
    6.53504e+03   -2.79588e+02    2.35703e+09   -1.88256e+05    9.93163e+02
2501
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2502
    2.35689e+09    5.71289e+04    2.35694e+09    2.35683e+09    2.57728e+02
2503
 Pressure (bar)   Constr. rmsd
2504
    7.65192e+27    1.48684e-04
2505

    
2506
           Step           Time
2507
        1630000     3260.00000
2508

    
2509
   Energies (kJ/mol)
2510
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2511
    2.79633e+03    1.31691e+04    3.50895e+03    1.60685e+04    3.03051e+02
2512
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2513
    6.43362e+03   -2.78131e+02    6.40176e+09   -1.87041e+05    1.00877e+03
2514
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2515
    6.40162e+09    5.67465e+04    6.40168e+09    6.40157e+09    2.56003e+02
2516
 Pressure (bar)   Constr. rmsd
2517
   -3.76854e+27    1.49517e-04
2518

    
2519
           Step           Time
2520
        1640000     3280.00000
2521

    
2522
   Energies (kJ/mol)
2523
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2524
    2.73230e+03    1.32227e+04    3.33690e+03    1.59099e+04    2.81313e+02
2525
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2526
    6.48346e+03   -2.78055e+02    1.80660e+09   -1.87908e+05    9.47452e+02
2527
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2528
    1.80646e+09    5.69111e+04    1.80651e+09    1.80641e+09    2.56746e+02
2529
 Pressure (bar)   Constr. rmsd
2530
   -8.48971e+26    1.48459e-04
2531

    
2532
           Step           Time
2533
        1650000     3300.00000
2534

    
2535
   Energies (kJ/mol)
2536
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2537
    2.71727e+03    1.32315e+04    3.58411e+03    1.59389e+04    2.94445e+02
2538
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2539
    6.54648e+03   -2.81043e+02    7.06236e+08   -1.85932e+05    1.00865e+03
2540
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2541
    7.06093e+08    5.69421e+04    7.06150e+08    7.06040e+08    2.56885e+02
2542
 Pressure (bar)   Constr. rmsd
2543
   -2.73119e+27    1.47583e-04
2544

    
2545
           Step           Time
2546
        1660000     3320.00000
2547

    
2548
   Energies (kJ/mol)
2549
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2550
    2.86044e+03    1.31121e+04    3.47653e+03    1.58629e+04    2.89958e+02
2551
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2552
    6.50711e+03   -2.79406e+02    1.47622e+10   -1.88075e+05    9.94146e+02
2553
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2554
    1.47621e+10    5.77526e+04    1.47621e+10    1.47620e+10    2.60542e+02
2555
 Pressure (bar)   Constr. rmsd
2556
   -2.45620e+27    1.49508e-04
2557

    
2558
           Step           Time
2559
        1670000     3340.00000
2560

    
2561
   Energies (kJ/mol)
2562
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2563
    2.71804e+03    1.30878e+04    3.54679e+03    1.55331e+04    3.06657e+02
2564
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2565
    6.55237e+03   -2.79187e+02    1.56412e+11   -1.91604e+05    9.72733e+02
2566
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2567
    1.56412e+11    5.65999e+04    1.56412e+11    1.56412e+11    2.55342e+02
2568
 Pressure (bar)   Constr. rmsd
2569
    3.44451e+27    1.48352e-04
2570

    
2571
           Step           Time
2572
        1680000     3360.00000
2573

    
2574
   Energies (kJ/mol)
2575
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2576
    2.78633e+03    1.30575e+04    3.55566e+03    1.61172e+04    2.94462e+02
2577
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2578
    6.52491e+03   -2.79639e+02    4.20337e+10   -1.89141e+05    9.89865e+02
2579
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2580
    4.20336e+10    5.73239e+04    4.20336e+10    4.20335e+10    2.58608e+02
2581
 Pressure (bar)   Constr. rmsd
2582
    1.13897e+27    1.47813e-04
2583

    
2584
           Step           Time
2585
        1690000     3380.00000
2586

    
2587
   Energies (kJ/mol)
2588
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2589
    2.74956e+03    1.29707e+04    3.49335e+03    1.58592e+04    2.99212e+02
2590
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2591
    6.48696e+03   -2.78354e+02    2.27695e+10   -1.87340e+05    9.91415e+02
2592
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2593
    2.27693e+10    5.75415e+04    2.27694e+10    2.27693e+10    2.59589e+02
2594
 Pressure (bar)   Constr. rmsd
2595
   -3.28103e+27    1.49027e-04
2596

    
2597
           Step           Time
2598
        1700000     3400.00000
2599

    
2600
   Energies (kJ/mol)
2601
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2602
    2.72618e+03    1.34293e+04    3.51470e+03    1.55715e+04    2.97311e+02
2603
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2604
    6.55033e+03   -2.77802e+02    5.70094e+09   -1.87245e+05    1.03203e+03
2605
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2606
    5.70080e+09    5.77877e+04    5.70086e+09    5.70075e+09    2.60700e+02
2607
 Pressure (bar)   Constr. rmsd
2608
   -9.16631e+26    1.48267e-04
2609

    
2610
           Step           Time
2611
        1710000     3420.00000
2612

    
2613
   Energies (kJ/mol)
2614
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2615
    2.68296e+03    1.28089e+04    3.60595e+03    1.56238e+04    3.09816e+02
2616
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2617
    6.48888e+03   -2.79565e+02    1.88123e+10   -1.97404e+05    1.05727e+03
2618
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2619
    1.88122e+10    5.68189e+04    1.88122e+10    1.88121e+10    2.56329e+02
2620
 Pressure (bar)   Constr. rmsd
2621
   -1.54961e+27    1.47029e-04
2622

    
2623
           Step           Time
2624
        1720000     3440.00000
2625

    
2626
   Energies (kJ/mol)
2627
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2628
    2.69921e+03    1.29380e+04    3.69433e+03    1.60420e+04    2.99490e+02
2629
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2630
    6.56399e+03   -2.81723e+02    8.31878e+10   -1.96406e+05    1.01113e+03
2631
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2632
    8.31876e+10    5.78922e+04    8.31877e+10    8.31876e+10    2.61172e+02
2633
 Pressure (bar)   Constr. rmsd
2634
    3.24624e+27    1.47635e-04
2635

    
2636
           Step           Time
2637
        1730000     3460.00000
2638

    
2639
   Energies (kJ/mol)
2640
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2641
    2.64060e+03    1.33731e+04    3.45848e+03    1.54732e+04    3.02443e+02
2642
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2643
    6.53359e+03   -2.76706e+02    4.78442e+12   -1.89401e+05    9.79128e+02
2644
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2645
    4.78442e+12    5.63051e+04    4.78442e+12    4.78442e+12    2.54011e+02
2646
 Pressure (bar)   Constr. rmsd
2647
   -1.17389e+27    1.48793e-04
2648

    
2649
           Step           Time
2650
        1740000     3480.00000
2651

    
2652
   Energies (kJ/mol)
2653
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2654
    2.65634e+03    1.30928e+04    3.51363e+03    1.60153e+04    3.02176e+02
2655
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2656
    6.52988e+03   -2.77296e+02    2.75265e+14   -1.73199e+05    9.54217e+02
2657
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2658
    2.75265e+14    5.79628e+04    2.75265e+14    2.75265e+14    2.61490e+02
2659
 Pressure (bar)   Constr. rmsd
2660
    4.91126e+27    1.47473e-04
2661

    
2662
           Step           Time
2663
        1750000     3500.00000
2664

    
2665
   Energies (kJ/mol)
2666
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2667
    2.64780e+03    1.33257e+04    3.49164e+03    1.57868e+04    3.02235e+02
2668
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2669
    6.54230e+03   -2.78150e+02    6.87973e+14   -1.43838e+05    1.01478e+03
2670
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2671
    6.87973e+14    5.72198e+04    6.87973e+14    6.87973e+14    2.58138e+02
2672
 Pressure (bar)   Constr. rmsd
2673
   -4.26952e+27    1.48665e-04
2674

    
2675
           Step           Time
2676
        1760000     3520.00000
2677

    
2678
   Energies (kJ/mol)
2679
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2680
    2.85687e+03    1.32154e+04    3.51108e+03    1.59024e+04    3.01364e+02
2681
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2682
    6.53007e+03   -2.77854e+02    5.13138e+19   -1.04509e+05    1.05137e+03
2683
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2684
    5.13138e+19    5.72244e+04    5.13138e+19    5.13138e+19    2.58159e+02
2685
 Pressure (bar)   Constr. rmsd
2686
   -5.98431e+27    1.49690e-04
2687

    
2688
           Step           Time
2689
        1770000     3540.00000
2690

    
2691
   Energies (kJ/mol)
2692
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2693
    2.73445e+03    1.33187e+04    3.58913e+03    1.57914e+04    2.98397e+02
2694
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2695
    6.54676e+03   -2.78826e+02    5.20015e+19   -1.80410e+04    1.01599e+03
2696
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2697
    5.20015e+19    5.65568e+04    5.20015e+19    5.20015e+19    2.55147e+02
2698
 Pressure (bar)   Constr. rmsd
2699
    1.70338e+27    1.48738e-04
2700

    
2701
           Step           Time
2702
        1780000     3560.00000
2703

    
2704
   Energies (kJ/mol)
2705
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2706
    2.57374e+03    1.32815e+04    3.46802e+03    1.58269e+04    2.96657e+02
2707
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2708
    6.51601e+03   -2.77147e+02    2.34551e+17   -1.29110e+04    9.82307e+02
2709
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2710
    2.34551e+17    5.68668e+04    2.34551e+17    2.34551e+17    2.56546e+02
2711
 Pressure (bar)   Constr. rmsd
2712
    3.33836e+27    1.48997e-04
2713

    
2714
           Step           Time
2715
        1790000     3580.00000
2716

    
2717
   Energies (kJ/mol)
2718
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2719
    2.81128e+03    1.31971e+04    3.47732e+03    1.55549e+04    2.89674e+02
2720
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2721
    6.53140e+03   -2.79175e+02    2.68488e+21   -1.07538e+04    9.76197e+02
2722
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2723
    2.68488e+21    5.70948e+04    2.68488e+21    2.68488e+21    2.57574e+02
2724
 Pressure (bar)   Constr. rmsd
2725
    8.71579e+27    1.49907e-04
2726

    
2727
           Step           Time
2728
        1800000     3600.00000
2729

    
2730
   Energies (kJ/mol)
2731
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2732
    2.74050e+03    1.29986e+04    3.44071e+03    1.58997e+04    2.97558e+02
2733
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2734
    6.52960e+03   -2.76938e+02    1.91949e+16   -1.38219e+05    9.27702e+02
2735
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2736
    1.91949e+16    5.64980e+04    1.91949e+16    1.91949e+16    2.54882e+02
2737
 Pressure (bar)   Constr. rmsd
2738
   -3.02878e+27    1.48962e-04
2739

    
2740
           Step           Time
2741
        1810000     3620.00000
2742

    
2743
   Energies (kJ/mol)
2744
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2745
    2.65397e+03    1.33340e+04    3.62325e+03    1.57729e+04    3.13869e+02
2746
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2747
    6.51156e+03   -2.77088e+02    7.95442e+14   -1.47804e+05    9.70226e+02
2748
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2749
    7.95442e+14    5.73177e+04    7.95442e+14    7.95442e+14    2.58580e+02
2750
 Pressure (bar)   Constr. rmsd
2751
   -4.99469e+27    1.47690e-04
2752

    
2753
           Step           Time
2754
        1820000     3640.00000
2755

    
2756
   Energies (kJ/mol)
2757
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2758
    2.75786e+03    1.30596e+04    3.58534e+03    1.59058e+04    3.16141e+02
2759
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2760
    6.57657e+03   -2.77471e+02    4.54829e+13   -1.83295e+05    9.53042e+02
2761
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2762
    4.54829e+13    5.65100e+04    4.54829e+13    4.54829e+13    2.54936e+02
2763
 Pressure (bar)   Constr. rmsd
2764
   -5.06484e+26    1.49348e-04
2765

    
2766
           Step           Time
2767
        1830000     3660.00000
2768

    
2769
   Energies (kJ/mol)
2770
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2771
    2.67585e+03    1.30787e+04    3.52038e+03    1.56234e+04    3.04957e+02
2772
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2773
    6.54171e+03   -2.78456e+02    1.06971e+15   -2.06813e+05    9.43129e+02
2774
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2775
    1.06971e+15    5.73390e+04    1.06971e+15    1.06971e+15    2.58676e+02
2776
 Pressure (bar)   Constr. rmsd
2777
   -4.22725e+27    1.47738e-04
2778

    
2779
           Step           Time
2780
        1840000     3680.00000
2781

    
2782
   Energies (kJ/mol)
2783
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2784
    2.73057e+03    1.34162e+04    3.55926e+03    1.59519e+04    3.02393e+02
2785
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2786
    6.42513e+03   -2.78193e+02    3.19639e+16   -2.06621e+05    9.21524e+02
2787
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2788
    3.19639e+16    5.64612e+04    3.19639e+16    3.19639e+16    2.54716e+02
2789
 Pressure (bar)   Constr. rmsd
2790
   -1.91490e+27    1.47832e-04
2791

    
2792
           Step           Time
2793
        1850000     3700.00000
2794

    
2795
   Energies (kJ/mol)
2796
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2797
    2.75946e+03    1.29599e+04    3.43270e+03    1.56275e+04    2.88348e+02
2798
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2799
    6.54104e+03   -2.79171e+02    1.04821e+13   -1.98164e+05    9.26812e+02
2800
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2801
    1.04821e+13    5.73108e+04    1.04821e+13    1.04821e+13    2.58549e+02
2802
 Pressure (bar)   Constr. rmsd
2803
   -1.55096e+27    1.47430e-04
2804

    
2805
           Step           Time
2806
        1860000     3720.00000
2807

    
2808
   Energies (kJ/mol)
2809
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2810
    2.77874e+03    1.32554e+04    3.48794e+03    1.57617e+04    3.02969e+02
2811
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2812
    6.50518e+03   -2.77790e+02    3.82883e+10   -1.90599e+05    9.71961e+02
2813
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2814
    3.82882e+10    5.62591e+04    3.82882e+10    3.82881e+10    2.53804e+02
2815
 Pressure (bar)   Constr. rmsd
2816
    5.14298e+27    1.47331e-04
2817

    
2818
           Step           Time
2819
        1870000     3740.00000
2820

    
2821
   Energies (kJ/mol)
2822
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2823
    2.80343e+03    1.33740e+04    3.57811e+03    1.54842e+04    3.10282e+02
2824
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2825
    6.48300e+03   -2.76623e+02    9.21438e+08   -1.91838e+05    9.12252e+02
2826
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2827
    9.21288e+08    5.71966e+04    9.21346e+08    9.21238e+08    2.58033e+02
2828
 Pressure (bar)   Constr. rmsd
2829
    4.01727e+27    1.47149e-04
2830

    
2831
           Step           Time
2832
        1880000     3760.00000
2833

    
2834
   Energies (kJ/mol)
2835
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2836
    2.67213e+03    1.33813e+04    3.46103e+03    1.59027e+04    2.93497e+02
2837
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2838
    6.53612e+03   -2.78589e+02    8.09291e+09   -1.87937e+05    9.24263e+02
2839
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2840
    8.09276e+09    5.64705e+04    8.09282e+09    8.09271e+09    2.54758e+02
2841
 Pressure (bar)   Constr. rmsd
2842
    4.71778e+27    1.47235e-04
2843

    
2844
           Step           Time
2845
        1890000     3780.00000
2846

    
2847
   Energies (kJ/mol)
2848
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2849
    2.64264e+03    1.33495e+04    3.50514e+03    1.56734e+04    3.04181e+02
2850
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2851
    6.54365e+03   -2.78405e+02    4.60362e+15   -1.81007e+05    9.81624e+02
2852
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2853
    4.60362e+15    5.69993e+04    4.60362e+15    4.60362e+15    2.57143e+02
2854
 Pressure (bar)   Constr. rmsd
2855
   -9.02977e+27    1.48489e-04
2856

    
2857
           Step           Time
2858
        1900000     3800.00000
2859

    
2860
   Energies (kJ/mol)
2861
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2862
    2.57067e+03    1.33111e+04    3.37773e+03    1.55063e+04    2.92327e+02
2863
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2864
    6.53917e+03   -2.77915e+02    9.24289e+13   -1.83402e+05    9.46267e+02
2865
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2866
    9.24289e+13    5.78868e+04    9.24289e+13    9.24289e+13    2.61147e+02
2867
 Pressure (bar)   Constr. rmsd
2868
   -3.47394e+27    1.49010e-04
2869

    
2870
           Step           Time
2871
        1910000     3820.00000
2872

    
2873
   Energies (kJ/mol)
2874
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2875
    2.70984e+03    1.33137e+04    3.41329e+03    1.60552e+04    2.93951e+02
2876
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2877
    6.49689e+03   -2.78760e+02    1.87678e+11   -1.88062e+05    9.52269e+02
2878
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2879
    1.87678e+11    5.73623e+04    1.87678e+11    1.87678e+11    2.58781e+02
2880
 Pressure (bar)   Constr. rmsd
2881
    4.38876e+27    1.48422e-04
2882

    
2883
           Step           Time
2884
        1920000     3840.00000
2885

    
2886
   Energies (kJ/mol)
2887
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2888
    2.79784e+03    1.31238e+04    3.42133e+03    1.57894e+04    2.95610e+02
2889
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2890
    6.49755e+03   -2.78685e+02    3.60630e+10   -1.93433e+05    9.64979e+02
2891
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2892
    3.60628e+10    5.65123e+04    3.60629e+10    3.60628e+10    2.54946e+02
2893
 Pressure (bar)   Constr. rmsd
2894
   -1.54998e+26    1.48542e-04
2895

    
2896
           Step           Time
2897
        1930000     3860.00000
2898

    
2899
   Energies (kJ/mol)
2900
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2901
    2.79035e+03    1.30169e+04    3.60098e+03    1.61743e+04    3.04555e+02
2902
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2903
    6.51528e+03   -2.79413e+02    1.62481e+13   -1.80644e+05    9.36517e+02
2904
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2905
    1.62481e+13    5.76206e+04    1.62481e+13    1.62481e+13    2.59946e+02
2906
 Pressure (bar)   Constr. rmsd
2907
    4.43537e+27    1.48789e-04
2908

    
2909
           Step           Time
2910
        1940000     3880.00000
2911

    
2912
   Energies (kJ/mol)
2913
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2914
    2.74707e+03    1.29484e+04    3.61365e+03    1.62078e+04    3.09168e+02
2915
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2916
    6.45208e+03   -2.77986e+02    2.22911e+14   -1.66191e+05    9.32150e+02
2917
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2918
    2.22911e+14    5.76971e+04    2.22911e+14    2.22911e+14    2.60291e+02
2919
 Pressure (bar)   Constr. rmsd
2920
    9.50472e+26    1.47366e-04
2921

    
2922
           Step           Time
2923
        1950000     3900.00000
2924

    
2925
   Energies (kJ/mol)
2926
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2927
    2.65110e+03    1.35515e+04    3.59527e+03    1.62100e+04    3.04470e+02
2928
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2929
    6.47829e+03   -2.79093e+02    1.17679e+13   -1.65837e+05    9.70371e+02
2930
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2931
    1.17679e+13    5.73521e+04    1.17679e+13    1.17679e+13    2.58735e+02
2932
 Pressure (bar)   Constr. rmsd
2933
   -2.25570e+27    1.47283e-04
2934

    
2935
           Step           Time
2936
        1960000     3920.00000
2937

    
2938
   Energies (kJ/mol)
2939
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2940
    2.63151e+03    1.31038e+04    3.48462e+03    1.58072e+04    2.95838e+02
2941
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2942
    6.50259e+03   -2.78827e+02    7.16850e+12   -1.67825e+05    9.74361e+02
2943
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2944
    7.16850e+12    5.76496e+04    7.16850e+12    7.16850e+12    2.60077e+02
2945
 Pressure (bar)   Constr. rmsd
2946
   -3.25199e+27    1.47499e-04
2947

    
2948
           Step           Time
2949
        1970000     3940.00000
2950

    
2951
   Energies (kJ/mol)
2952
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2953
    2.65837e+03    1.32896e+04    3.55510e+03    1.59060e+04    3.03202e+02
2954
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2955
    6.50100e+03   -2.79629e+02    4.64934e+22   -1.73091e+05    9.68053e+02
2956
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2957
    4.64934e+22    5.72426e+04    4.64934e+22    4.64934e+22    2.58241e+02
2958
 Pressure (bar)   Constr. rmsd
2959
   -4.45389e+26    1.46449e-04
2960

    
2961
           Step           Time
2962
        1980000     3960.00000
2963

    
2964
   Energies (kJ/mol)
2965
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2966
    2.77026e+03    1.33394e+04    3.48511e+03    1.62025e+04    2.87343e+02
2967
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2968
    6.51717e+03   -2.78809e+02    2.15862e+15   -1.86512e+05    9.51974e+02
2969
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2970
    2.15862e+15    5.75119e+04    2.15862e+15    2.15862e+15    2.59456e+02
2971
 Pressure (bar)   Constr. rmsd
2972
   -4.33332e+27    1.47655e-04
2973

    
2974
           Step           Time
2975
        1990000     3980.00000
2976

    
2977
   Energies (kJ/mol)
2978
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2979
    2.74035e+03    1.31237e+04    3.39758e+03    1.60524e+04    2.80126e+02
2980
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2981
    6.54056e+03   -2.79087e+02    3.24260e+15   -1.91002e+05    9.21653e+02
2982
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2983
    3.24260e+15    5.72439e+04    3.24260e+15    3.24260e+15    2.58247e+02
2984
 Pressure (bar)   Constr. rmsd
2985
    2.46503e+27    1.48939e-04
2986

    
2987
           Step           Time
2988
        2000000     4000.00000
2989

    
2990
   Energies (kJ/mol)
2991
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
2992
    2.74032e+03    1.32308e+04    3.34234e+03    1.58399e+04    2.87928e+02
2993
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
2994
    6.47889e+03   -2.78009e+02    1.06945e+13   -1.85278e+05    9.47616e+02
2995
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
2996
    1.06945e+13    5.59116e+04    1.06945e+13    1.06945e+13    2.52236e+02
2997
 Pressure (bar)   Constr. rmsd
2998
   -1.73371e+27    1.50030e-04
2999

    
3000
           Step           Time
3001
        2010000     4020.00000
3002

    
3003
   Energies (kJ/mol)
3004
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
3005
    2.70352e+03    1.36499e+04    3.57075e+03    1.59777e+04    2.92931e+02
3006
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
3007
    6.53872e+03   -2.79656e+02    1.15154e+09   -1.84678e+05    1.00825e+03
3008
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
3009
    1.15140e+09    5.69292e+04    1.15145e+09    1.15135e+09    2.56827e+02
3010
 Pressure (bar)   Constr. rmsd
3011
    1.62031e+27    1.48231e-04
3012

    
3013
           Step           Time
3014
        2020000     4040.00000
3015

    
3016
   Energies (kJ/mol)
3017
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
3018
    2.69736e+03    1.32404e+04    3.40478e+03    1.57219e+04    2.87310e+02
3019
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
3020
    6.55331e+03   -2.78773e+02    6.08140e+09   -1.85624e+05    1.02241e+03
3021
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
3022
    6.08126e+09    5.65832e+04    6.08132e+09    6.08121e+09    2.55266e+02
3023
 Pressure (bar)   Constr. rmsd
3024
    1.58147e+27    1.49500e-04
3025

    
3026
           Step           Time
3027
        2030000     4060.00000
3028

    
3029
   Energies (kJ/mol)
3030
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
3031
    2.78249e+03    1.32611e+04    3.50556e+03    1.57592e+04    3.00774e+02
3032
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
3033
    6.48592e+03   -2.77643e+02    6.53800e+09   -1.85936e+05    9.31324e+02
3034
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
3035
    6.53785e+09    5.69418e+04    6.53791e+09    6.53780e+09    2.56884e+02
3036
 Pressure (bar)   Constr. rmsd
3037
   -3.84338e+27    1.47471e-04
3038

    
3039
           Step           Time
3040
        2040000     4080.00000
3041

    
3042
   Energies (kJ/mol)
3043
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
3044
    2.74022e+03    1.34234e+04    3.51576e+03    1.57831e+04    2.97411e+02
3045
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
3046
    6.49412e+03   -2.78507e+02    7.76206e+12   -1.85052e+05    9.51103e+02
3047
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
3048
    7.76206e+12    5.73530e+04    7.76206e+12    7.76206e+12    2.58739e+02
3049
 Pressure (bar)   Constr. rmsd
3050
   -8.06753e+26    1.48622e-04
3051

    
3052
           Step           Time
3053
        2050000     4100.00000
3054

    
3055
   Energies (kJ/mol)
3056
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
3057
    2.54893e+03    1.31425e+04    3.41602e+03    1.56406e+04    2.98079e+02
3058
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
3059
    6.52812e+03   -2.77772e+02    7.03924e+12   -1.73341e+05    9.95356e+02
3060
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
3061
    7.03924e+12    5.67871e+04    7.03924e+12    7.03924e+12    2.56186e+02
3062
 Pressure (bar)   Constr. rmsd
3063
   -5.35116e+27    1.49272e-04
3064

    
3065
           Step           Time
3066
        2060000     4120.00000
3067

    
3068
   Energies (kJ/mol)
3069
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
3070
    2.81596e+03    1.32779e+04    3.49970e+03    1.59721e+04    2.96533e+02
3071
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
3072
    6.49273e+03   -2.78747e+02    1.04027e+14   -1.63565e+05    9.45240e+02
3073
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
3074
    1.04027e+14    5.78916e+04    1.04027e+14    1.04027e+14    2.61169e+02
3075
 Pressure (bar)   Constr. rmsd
3076
   -2.83484e+27    1.47921e-04
3077

    
3078
Writing checkpoint, step 2069900 at Wed Apr 18 12:45:54 2018
3079

    
3080

    
3081
           Step           Time
3082
        2070000     4140.00000
3083

    
3084
   Energies (kJ/mol)
3085
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
3086
    2.75259e+03    1.30636e+04    3.44683e+03    1.59581e+04    2.93243e+02
3087
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
3088
    6.50146e+03   -2.77345e+02    4.45850e+11   -1.63956e+05    9.69600e+02
3089
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
3090
    4.45850e+11    5.67827e+04    4.45850e+11    4.45850e+11    2.56166e+02
3091
 Pressure (bar)   Constr. rmsd
3092
   -8.58154e+26    1.48018e-04
3093

    
3094
           Step           Time
3095
        2080000     4160.00000
3096

    
3097
   Energies (kJ/mol)
3098
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
3099
    2.74978e+03    1.31164e+04    3.55727e+03    1.58075e+04    2.88112e+02
3100
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
3101
    6.48329e+03   -2.80007e+02    2.46772e+09   -1.84208e+05    9.58878e+02
3102
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
3103
    2.46758e+09    5.80156e+04    2.46764e+09    2.46753e+09    2.61728e+02
3104
 Pressure (bar)   Constr. rmsd
3105
    1.01425e+27    1.47502e-04
3106

    
3107
           Step           Time
3108
        2090000     4180.00000
3109

    
3110
   Energies (kJ/mol)
3111
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
3112
    2.78938e+03    1.33259e+04    3.47870e+03    1.55853e+04    3.01126e+02
3113
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
3114
    6.47919e+03   -2.78709e+02    8.90504e+09   -1.84981e+05    9.79586e+02
3115
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
3116
    8.90490e+09    5.66954e+04    8.90496e+09    8.90485e+09    2.55772e+02
3117
 Pressure (bar)   Constr. rmsd
3118
    1.66597e+27    1.47050e-04
3119

    
3120
           Step           Time
3121
        2100000     4200.00000
3122

    
3123
   Energies (kJ/mol)
3124
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
3125
    2.69796e+03    1.33315e+04    3.50046e+03    1.56881e+04    2.89032e+02
3126
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
3127
    6.54222e+03   -2.78839e+02    5.51721e+10   -1.84685e+05    9.49012e+02
3128
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
3129
    5.51719e+10    5.70805e+04    5.51720e+10    5.51719e+10    2.57510e+02
3130
 Pressure (bar)   Constr. rmsd
3131
    2.53018e+27    1.47983e-04
3132

    
3133
           Step           Time
3134
        2110000     4220.00000
3135

    
3136
   Energies (kJ/mol)
3137
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
3138
    2.75405e+03    1.33331e+04    3.47765e+03    1.57661e+04    3.00011e+02
3139
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
3140
    6.56582e+03   -2.77342e+02    4.67769e+14   -1.78940e+05    9.76392e+02
3141
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
3142
    4.67769e+14    5.72694e+04    4.67769e+14    4.67769e+14    2.58362e+02
3143
 Pressure (bar)   Constr. rmsd
3144
   -4.80860e+27    1.47972e-04
3145

    
3146
           Step           Time
3147
        2120000     4240.00000
3148

    
3149
   Energies (kJ/mol)
3150
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
3151
    2.69726e+03    1.31753e+04    3.32505e+03    1.55479e+04    2.83876e+02
3152
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
3153
    6.50986e+03   -2.77581e+02    1.67697e+12   -1.78932e+05    9.75879e+02
3154
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
3155
    1.67697e+12    5.63130e+04    1.67697e+12    1.67697e+12    2.54047e+02
3156
 Pressure (bar)   Constr. rmsd
3157
   -7.20444e+25    1.48172e-04
3158

    
3159
           Step           Time
3160
        2130000     4260.00000
3161

    
3162
   Energies (kJ/mol)
3163
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
3164
    2.69638e+03    1.30334e+04    3.51867e+03    1.56862e+04    3.02680e+02
3165
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
3166
    6.51375e+03   -2.78567e+02    4.95921e+11   -1.73423e+05    9.74780e+02
3167
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
3168
    4.95921e+11    5.70491e+04    4.95921e+11    4.95921e+11    2.57368e+02
3169
 Pressure (bar)   Constr. rmsd
3170
   -3.18261e+26    1.47074e-04
3171

    
3172
           Step           Time
3173
        2140000     4280.00000
3174

    
3175
   Energies (kJ/mol)
3176
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
3177
    2.80269e+03    1.34736e+04    3.59615e+03    1.56411e+04    3.10998e+02
3178
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
3179
    6.54454e+03   -2.77905e+02    3.83785e+11   -1.79454e+05    9.75106e+02
3180
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
3181
    3.83785e+11    5.65104e+04    3.83785e+11    3.83785e+11    2.54938e+02
3182
 Pressure (bar)   Constr. rmsd
3183
    1.53755e+27    1.47418e-04
3184

    
3185
           Step           Time
3186
        2150000     4300.00000
3187

    
3188
   Energies (kJ/mol)
3189
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
3190
    2.76124e+03    1.32997e+04    3.65036e+03    1.57463e+04    3.15604e+02
3191
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
3192
    6.52494e+03   -2.78672e+02    3.36914e+13   -1.75230e+05    9.73666e+02
3193
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
3194
    3.36914e+13    5.71222e+04    3.36914e+13    3.36914e+13    2.57698e+02
3195
 Pressure (bar)   Constr. rmsd
3196
    9.07265e+27    1.48346e-04
3197

    
3198
           Step           Time
3199
        2160000     4320.00000
3200

    
3201
   Energies (kJ/mol)
3202
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
3203
    2.86505e+03    1.33959e+04    3.46571e+03    1.61776e+04    2.98922e+02
3204
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
3205
    6.51823e+03   -2.77005e+02    1.26549e+15   -1.63326e+05    9.46660e+02
3206
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
3207
    1.26549e+15    5.67096e+04    1.26549e+15    1.26549e+15    2.55836e+02
3208
 Pressure (bar)   Constr. rmsd
3209
   -1.35167e+26    1.47336e-04
3210

    
3211
           Step           Time
3212
        2170000     4340.00000
3213

    
3214
   Energies (kJ/mol)
3215
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
3216
    2.71680e+03    1.31384e+04    3.56760e+03    1.57138e+04    2.99967e+02
3217
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
3218
    6.55804e+03   -2.79101e+02    1.30632e+15   -1.65118e+05    9.33734e+02
3219
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
3220
    1.30632e+15    5.64004e+04    1.30632e+15    1.30632e+15    2.54441e+02
3221
 Pressure (bar)   Constr. rmsd
3222
    1.26472e+27    1.48669e-04
3223

    
3224
           Step           Time
3225
        2180000     4360.00000
3226

    
3227
   Energies (kJ/mol)
3228
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
3229
    2.75052e+03    1.29691e+04    3.60549e+03    1.55441e+04    3.08237e+02
3230
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
3231
    6.49050e+03   -2.79707e+02    4.96424e+14   -1.69775e+05    9.66402e+02
3232
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
3233
    4.96424e+14    5.70288e+04    4.96424e+14    4.96424e+14    2.57277e+02
3234
 Pressure (bar)   Constr. rmsd
3235
    1.91144e+27    1.48232e-04
3236

    
3237
           Step           Time
3238
        2190000     4380.00000
3239

    
3240
   Energies (kJ/mol)
3241
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
3242
    2.84197e+03    1.32301e+04    3.47468e+03    1.59032e+04    2.90560e+02
3243
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
3244
    6.52811e+03   -2.78993e+02    7.21601e+14   -1.72330e+05    9.77078e+02
3245
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
3246
    7.21601e+14    5.67726e+04    7.21601e+14    7.21601e+14    2.56121e+02
3247
 Pressure (bar)   Constr. rmsd
3248
   -1.76622e+27    1.48435e-04
3249

    
3250
           Step           Time
3251
        2200000     4400.00000
3252

    
3253
   Energies (kJ/mol)
3254
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
3255
    2.71331e+03    1.32393e+04    3.62397e+03    1.57221e+04    3.08920e+02
3256
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
3257
    6.49377e+03   -2.78915e+02    7.17118e+12   -1.85695e+05    9.52988e+02
3258
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
3259
    7.17118e+12    5.66739e+04    7.17118e+12    7.17118e+12    2.55675e+02
3260
 Pressure (bar)   Constr. rmsd
3261
    1.66891e+27    1.48760e-04
3262

    
3263
           Step           Time
3264
        2210000     4420.00000
3265

    
3266
   Energies (kJ/mol)
3267
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
3268
    2.69116e+03    1.32016e+04    3.46538e+03    1.60729e+04    3.01449e+02
3269
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
3270
    6.52026e+03   -2.78652e+02    5.05602e+10   -1.94047e+05    9.56030e+02
3271
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
3272
    5.05601e+10    5.68456e+04    5.05601e+10    5.05600e+10    2.56450e+02
3273
 Pressure (bar)   Constr. rmsd
3274
   -2.39765e+27    1.48111e-04
3275

    
3276
           Step           Time
3277
        2220000     4440.00000
3278

    
3279
   Energies (kJ/mol)
3280
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
3281
    2.77200e+03    1.31405e+04    3.49774e+03    1.57973e+04    3.13040e+02
3282
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
3283
    6.50063e+03   -2.78023e+02    9.26650e+09   -2.00600e+05    9.15513e+02
3284
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
3285
    9.26634e+09    5.66295e+04    9.26640e+09    9.26630e+09    2.55475e+02
3286
 Pressure (bar)   Constr. rmsd
3287
    1.51643e+27    1.49430e-04
3288

    
3289
           Step           Time
3290
        2230000     4460.00000
3291

    
3292
   Energies (kJ/mol)
3293
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
3294
    2.67433e+03    1.32974e+04    3.51944e+03    1.58483e+04    3.02603e+02
3295
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
3296
    6.48957e+03   -2.77929e+02    4.53351e+09   -2.06630e+05    9.27606e+02
3297
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
3298
    4.53334e+09    5.67051e+04    4.53340e+09    4.53329e+09    2.55816e+02
3299
 Pressure (bar)   Constr. rmsd
3300
    2.38903e+27    1.48295e-04
3301

    
3302
           Step           Time
3303
        2240000     4480.00000
3304

    
3305
   Energies (kJ/mol)
3306
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
3307
    2.85083e+03    1.32759e+04    3.46190e+03    1.61023e+04    2.95366e+02
3308
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
3309
    6.50749e+03   -2.78886e+02    5.72660e+11   -2.12098e+05    9.72810e+02
3310
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
3311
    5.72659e+11    5.75895e+04    5.72659e+11    5.72659e+11    2.59806e+02
3312
 Pressure (bar)   Constr. rmsd
3313
    4.35245e+26    1.47877e-04
3314

    
3315
           Step           Time
3316
        2250000     4500.00000
3317

    
3318
   Energies (kJ/mol)
3319
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
3320
    2.64136e+03    1.31179e+04    3.48343e+03    1.61583e+04    3.05527e+02
3321
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
3322
    6.51819e+03   -2.77533e+02    8.65027e+13   -1.95585e+05    9.98248e+02
3323
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
3324
    8.65027e+13    5.65631e+04    8.65027e+13    8.65027e+13    2.55175e+02
3325
 Pressure (bar)   Constr. rmsd
3326
    7.27255e+27    1.49014e-04
3327

    
3328
           Step           Time
3329
        2260000     4520.00000
3330

    
3331
   Energies (kJ/mol)
3332
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
3333
    2.72482e+03    1.34581e+04    3.65433e+03    1.56985e+04    3.13484e+02
3334
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
3335
    6.54106e+03   -2.78714e+02    1.49325e+13   -1.68245e+05    9.52645e+02
3336
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
3337
    1.49325e+13    5.71423e+04    1.49325e+13    1.49325e+13    2.57789e+02
3338
 Pressure (bar)   Constr. rmsd
3339
    7.87172e+26    1.47813e-04
3340

    
3341
           Step           Time
3342
        2270000     4540.00000
3343

    
3344
   Energies (kJ/mol)
3345
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
3346
    2.88444e+03    1.33053e+04    3.47463e+03    1.62645e+04    2.87692e+02
3347
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
3348
    6.44716e+03   -2.78803e+02    1.62621e+16   -1.64389e+05    9.28792e+02
3349
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
3350
    1.62621e+16    5.66812e+04    1.62621e+16    1.62621e+16    2.55708e+02
3351
 Pressure (bar)   Constr. rmsd
3352
   -4.96280e+27    1.49697e-04
3353

    
3354
           Step           Time
3355
        2280000     4560.00000
3356

    
3357
   Energies (kJ/mol)
3358
           Bond          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.
3359
    2.66407e+03    1.32539e+04    3.53281e+03    1.57258e+04    2.92817e+02
3360
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
3361
    6.54896e+03   -2.80062e+02    4.97941e+13   -1.45324e+05    9.62933e+02
3362
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
3363
    4.97941e+13    5.70333e+04    4.97941e+13    4.97941e+13    2.57297e+02
3364
 Pressure (bar)   Constr. rmsd
3365
   -7.90062e+27    1.49750e-04
3366