I forgot to say that gromacs reports
No option -multi
Using 1 MPI thread
Using 16 OpenMP threads 

1 GPU auto-selected for this run.
Mapping of GPU IDs to the 2 GPU tasks in the 1 rank on this node:
  PP:0,PME:0

NOTE: GROMACS was configured without NVML support hence it can not exploit
      application clocks of the detected Quadro M2000 GPU to improve 
performance.






Regards,
Mahmood 

    On Wednesday, February 28, 2018, 7:15:13 PM GMT+3:30, Mahmood Naderan 
<nt_mahm...@yahoo.com> wrote:  
 
 By runing
gmx mdrun -nb gpu -deffnm md_0_1

I see the following outputs

$ top -b  | head -n 10
top - 19:14:10 up 7 min,  1 user,  load average: 4.54, 1.40, 0.54
Tasks: 344 total,   1 running, 343 sleeping,   0 stopped,   0 zombie
%Cpu(s):  7.1 us,  0.5 sy,  0.0 ni, 91.9 id,  0.4 wa,  0.0 hi,  0.0 si,  0.0 st
KiB Mem : 16438496 total, 13462876 free,  1968196 used,  1007424 buff/cache
KiB Swap: 31250428 total, 31250428 free,        0 used. 14054796 avail Mem 

  PID USER      PR  NI    VIRT    RES    SHR S  %CPU %MEM     TIME+ COMMAND
 3604 mahmood   20   0 30.519g 525812 128788 S 918.8  3.2   6:58.38 gmx
 1180 root      20   0  324688  69384  49712 S   6.2  0.4   0:14.41 Xorg
 1450 mahmood   20   0  210228   7856   7192 S   6.2  0.0   0:00.17 ibus-engin+



$ nvidia-smi 
Wed Feb 28 19:14:35 2018       
+-----------------------------------------------------------------------------+
| NVIDIA-SMI 384.81                 Driver Version: 384.81                    |
|-------------------------------+----------------------+----------------------+
| GPU  Name        Persistence-M| Bus-Id        Disp.A | Volatile Uncorr. ECC |
| Fan  Temp  Perf  Pwr:Usage/Cap|         Memory-Usage | GPU-Util  Compute M. |
|===============================+======================+======================|
|   0  Quadro M2000        Off  | 00000000:23:00.0  On |                  N/A |
| 65%   64C    P0    58W /  75W |    292MiB /  4035MiB |     93%      Default |
+-------------------------------+----------------------+----------------------+
                                                                               
+-----------------------------------------------------------------------------+
| Processes:                                                       GPU Memory |
|  GPU       PID   Type   Process name                             Usage      |
|=============================================================================|
|    0      1180      G   /usr/lib/xorg/Xorg                           141MiB |
|    0      1651      G   compiz                                        46MiB |
|    0      3604      C   gmx                                           90MiB |
+-----------------------------------------------------------------------------+





Any idea?


Regards,
Mahmood 

    On Monday, February 26, 2018, 10:52:40 PM GMT+3:30, Szilárd Páll 
<pall.szil...@gmail.com> wrote:  
 
 Hi,
Please provide details, e.g. the full log so we know what version, on what 
hardware, settings etc. you're running.


--
Szilárd
    
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