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

Justin Lemkul jalemkul at vt.edu
Sun Sep 4 21:43:28 CEST 2016

On 9/4/16 2:52 PM, Atila Petrosian wrote:
> Dear Justin,
> Thanks for your good guidance (There is only one program now.).
> My previous problem was solved.
> Now, I have another question.
> I used two times following commands for my system (protein):
> gmx_mpi mdrun -v -deffnm  npt >& npt_1.job &
> gmx_mpi mdrun -nb gpu -v -deffnm  npt >& npt_2.job &
> In both cases, run will finish Mon Sep  5 06:33:19 2016 (same time).
> Run on gpu should faster than that on cpu. Why is not it for me?
> How to find mdrun run on gpu or cpu?

The default for the -nb option is "auto" so if there is a GPU, mdrun will find 
it and use it.  So probably both of your runs are doing the same thing.  Of 
course, reading the .log file will tell you exactly what mdrun is doing and why 
it is doing it.

Also relevant is 

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.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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