ERRORFILE

    |   |   |   |   | :-) GROMACS - gmx mdrun, 2016.4 (-:

    |   |   |   |   |   |   GROMACS is written by:
    |Emile Apol      Rossen Apostolov  Herman J.C. Berendsen    Par Bjelkmar
 Aldert van Buuren   Rudi van Drunen     Anton Feenstra    Gerrit Groenhof
 Christoph Junghans   Anca Hamuraru    Vincent Hindriksen Dimitrios Karkoulis
    Peter Kasson        Jiri Kraus      Carsten Kutzner      Per Larsson
  Justin A. Lemkul   Magnus Lundborg   Pieter Meulenhoff    Erik Marklund
   Teemu Murtola       Szilard Pall       Sander Pronk      Roland Schulz
  Alexey Shvetsov     Michael Shirts     Alfons Sijbers     Peter Tieleman
  Teemu Virolainen  Christian Wennberg    Maarten Wolf
    |   |   |   |   |   |  and the project leaders:
    |   Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel

Copyright (c) 1991-2000, University of Groningen, The Netherlands.
Copyright (c) 2001-2017, The GROMACS development team at
Uppsala University, Stockholm University and
the Royal Institute of Technology, Sweden.
check out http://www.gromacs.org for more information.

GROMACS is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License
as published by the Free Software Foundation; either version 2.1
of the License, or (at your option) any later version.

GROMACS:      gmx mdrun, version 2016.4
Executable:   /home/hoemberg/SOFTWARE/GROMACS/GMX_2016.4_AVX2/bin/gmx_mpi
Data prefix:  /home/hoemberg/SOFTWARE/GROMACS/GMX_2016.4_AVX2
Working dir:  /home/hoemberg/ADK/PRESSURE/EADK/CLOSED/TMD_KAPPA_TEST/GPU/TMD_1000_GPU
Command line:
  gmx_mpi mdrun -pin on -pinoffset 0 -gpu_id 0 -ntomp 8 -v -cpi -s TMD_1000.tpr -o TMD_1000.trr -x TMD_1000.xtc -g TMD_1000.log -c eADK_TMD_1000.gro

Warning: No checkpoint file found with -cpi option. Assuming this is a new run.


Running on 1 node with total 16 cores, 16 logical cores, 4 compatible GPUs
Hardware detected on host gpu-compute-5-8.local (the node of MPI rank 0):
  CPU info:
    Vendor: Intel
    Brand:  Intel(R) Xeon(R) CPU E5-2650 v2 @ 2.60GHz
    SIMD instructions most likely to fit this hardware: AVX_256
    SIMD instructions selected at GROMACS compile time: SSE4.1

  Hardware topology: Basic
  GPU info:
    Number of GPUs detected: 4
    #0: NVIDIA GeForce GTX 780 Ti, compute cap.: 3.5, ECC:  no, stat: compatible
    #1: NVIDIA GeForce GTX 780 Ti, compute cap.: 3.5, ECC:  no, stat: compatible
    #2: NVIDIA GeForce GTX 780 Ti, compute cap.: 3.5, ECC:  no, stat: compatible
    #3: NVIDIA GeForce GTX 780 Ti, compute cap.: 3.5, ECC:  no, stat: compatible

Compiled SIMD instructions: SSE4.1, GROMACS could use AVX_256 on this machine, which is better.
Reading file TMD_1000.tpr, VERSION 2016.4 (single precision)
Changing nstlist from 10 to 40, rlist from 1.2 to 1.28

Using 1 MPI process
Using 8 OpenMP threads

1 GPU user-selected for this run.
Mapping of GPU ID to the 1 PP rank in this node: 0


Overriding thread affinity set outside gmx mdrun

starting mdrun 'eADK in Water'
26000000 steps,  52000.0 ps.
^Mstep   80: timed with pme grid 72 72 72, coulomb cutoff 1.200: 563.4 M-cycles
^Mstep  160: timed with pme grid 60 60 60, coulomb cutoff 1.280: 508.9 M-cycles

Step 222, time 0.444 (ps)  LINCS WARNING
relative constraint deviation after LINCS:
rms 0.000020, max 0.000432 (between atoms 2101 and 2102)
bonds that rotated more than 30 degrees:
 atom 1 atom 2  angle  previous, current, constraint length
   2101   2103   34.0    0.1178   0.1111      0.1111

Step 223, time 0.446 (ps)  LINCS WARNING
relative constraint deviation after LINCS:
rms 0.000082, max 0.002613 (between atoms 2101 and 2103)
bonds that rotated more than 30 degrees:
 atom 1 atom 2  angle  previous, current, constraint length
   2101   2103   35.2    0.1105   0.1114      0.1111

Step 228, time 0.456 (ps)  LINCS WARNING
relative constraint deviation after LINCS:
rms 0.005702, max 0.257592 (between atoms 2101 and 2102)
bonds that rotated more than 30 degrees:
 atom 1 atom 2  angle  previous, current, constraint length
   2101   2102   90.0    0.1111   0.1397      0.1111
   2104   2106   90.0    0.1111   0.1348      0.1111

Step 229, time 0.458 (ps)  LINCS WARNING
relative constraint deviation after LINCS:
rms 0.001372, max 0.080100 (between atoms 2101 and 2102)
bonds that rotated more than 30 degrees:
 atom 1 atom 2  angle  previous, current, constraint length
   2101   2102   90.0    0.1397   0.1200      0.1111
   2104   2106   75.4    0.1348   0.1109      0.1111

Step 230, time 0.46 (ps)  LINCS WARNING
relative constraint deviation after LINCS:
rms 0.003682, max 0.173647 (between atoms 2101 and 2102)
bonds that rotated more than 30 degrees:
 atom 1 atom 2  angle  previous, current, constraint length
   2101   2102   90.0    0.1200   0.1304      0.1111
   2104   2106   90.0    0.1109   0.1254      0.1111

Step 231, time 0.462 (ps)  LINCS WARNING
relative constraint deviation after LINCS:
rms 172.973862, max 7198.149414 (between atoms 2104 and 2105)
bonds that rotated more than 30 degrees:
 atom 1 atom 2  angle  previous, current, constraint length
   2098   2101   55.5    0.1528   0.0888      0.1530
   2101   2102  132.5    0.1304 796.0084      0.1111
   2101   2103   90.0    0.1121   3.2097      0.1111
   2101   2104   90.4    0.1531   0.3915      0.1530
   2104   2106   89.9    0.1254   0.6856      0.1111
   2104   2107   90.4    0.1474   0.2691      0.1480
   2107   2108   90.5    0.1040   0.0861      0.1040
   2107   2109   90.3    0.1039   0.0785      0.1040
   2107   2110   90.4    0.1041   0.0993      0.1040
Wrote pdb files with previous and current coordinates