[gmx-users] CMake Error at cmake/gmxManageSimd.cmake:67 (message): Found a compiler flag for AVX2 support, but some other problem exists.

[Mark Abraham]

Hi,

The log file is incomplete, so we can't see the interesting bit at the end.
However, your system is fairly small, so you are unlikely to get good value
from scaling across nodes, so there's no reason for you to compile GROMACS
with MPI support. The default built-in thread-MPI is designed for an
optimal in the single-node case. Everything else looks fine, though.

Mark

On Mon, Sep 5, 2016 at 10:47 PM Atila Petrosian <atila.petrosian at gmail.com>
wrote:

> Dear Justin,
>
> Thanks for your answers and helps.
>
> My mdrun was finished.
>
> > If you want specific help about why you're observing some given
> > speed/performance, you need to provide actual details about the simulated
> > system, hardware, etc. and upload full .log files to a file-sharing
> service
> > (e.g. pastebin) and provide a URL.
>
> Details about the simulated system:
>
> A protein with 54 residues, 4214 water molecule and 7 Cl ions, totally
> 13599 atoms.
>
> Details about the hardware:
>
> CPU: Intel Corei7 6900K
> Mainboard:Asus X99E ws
> RAM: 4*8 GB 2400, DDR4
> VGA: GTX 1080 EVGA
> HDD: 1TB SATA3 Seagate
> SSD: 240GB
>
> The log file (npt.log) is obtained from the following link:
>
> https://www.dropbox.com/s/85tcj99tdhbjs41/npt.log?dl=0
>
> Please guide me to obtain maximum efficiency from run on gpu.
>
> Best,
> Atila
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