:-) GROMACS - gmx mdrun, VERSION 5.2-dev (-:

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     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

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GROMACS:      gmx mdrun, VERSION 5.2-dev
Executable:   /home/cc/vfaculty/puneets.vfaculty/Gromacs-dev/gromacs_2/build/bin/gmx_mpi
Data prefix:  /home/cc/vfaculty/puneets.vfaculty/Gromacs-dev/gromacs_2 (source tree)
Command line:
  gmx_mpi mdrun -ntomp 2


Back Off! I just backed up md.log to ./#md.log.4#

Number of logical cores detected (24) does not match the number reported by OpenMP (1).
Consider setting the launch configuration manually!

Running on 1 node with total 24 cores, 24 logical cores, 2 compatible GPUs
Hardware detected on host gpulogin01.hpc.iitd.ac.in (the node of MPI rank 0):
  CPU info:
    Vendor: Intel
    Brand:  Intel(R) Xeon(R) CPU E5-2680 v3 @ 2.50GHz
    SIMD instructions most likely to fit this hardware: AVX2_256
    SIMD instructions selected at GROMACS compile time: AVX2_256
  GPU info:
    Number of GPUs detected: 2
    #0: NVIDIA Tesla K40m, compute cap.: 3.5, ECC: yes, stat: compatible
    #1: NVIDIA Tesla K40m, compute cap.: 3.5, ECC: yes, stat: compatible

Compiled SIMD instructions: AVX2_256, GROMACS could use AVX2_256 on this machine, which is better.

Reading file topol.tpr, VERSION 5.2-dev-20151216-b6c32b0-dirty (single precision)
The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 2 (and the command-line setting agreed with that)
Using 1 MPI process
Using 2 OpenMP threads 

2 compatible GPUs are present, with IDs 0,1
1 GPU auto-selected for this run.
Mapping of GPU ID to the 1 PP rank in this node: 0


NOTE: potentially sub-optimal launch configuration, gmx mdrun started with less
      PP MPI process per node than GPUs available.
      Each PP MPI process can use only one GPU, 1 GPU per node will be used.


NOTE: GROMACS was configured without NVML support hence it can not exploit
      application clocks of the detected Tesla K40m GPU to improve performance.
      Recompile with the NVML library (compatible with the driver used) or set application clocks manually.


Non-default thread affinity set probably by the OpenMP library,
disabling internal thread affinity

Back Off! I just backed up traj.trr to ./#traj.trr.3#

Back Off! I just backed up ener.edr to ./#ener.edr.3#
starting mdrun 'p11-fsi'
1000 steps,      1.0 ps.