[gmx-users] GPU warnings

[Justin Lemkul]

On 11/4/12 4:55 AM, Albert wrote:
> hello:
>
>   I am running Gromacs 4.6 GPU on a workstation with two GTX 660 Ti (2 x 1344
> CUDA cores), and I got the following warnings:
>
> thank you very much.
>
> ---------------------------messages-----------------------------------
>
> WARNING: On node 0: oversubscribing the available 0 logical CPU cores per node
> with 2 MPI processes.
>           This will cause considerable performance loss!
>
> 2 GPUs detected on host boreas:
>    #0: NVIDIA GeForce GTX 660 Ti, compute cap.: 3.0, ECC:  no, stat: compatible
>    #1: NVIDIA GeForce GTX 660 Ti, compute cap.: 3.0, ECC:  no, stat: compatible
>
> 2 GPUs auto-selected to be used for this run: #0, #1
>
> Using CUDA 8x8x8 non-bonded kernels
> Making 1D domain decomposition 1 x 2 x 1
>
> * WARNING * WARNING * WARNING * WARNING * WARNING * WARNING *
> We have just committed the new CPU detection code in this branch,
> and will commit new SSE/AVX kernels in a few days. However, this
> means that currently only the NxN kernels are accelerated!
> In the mean time, you might want to avoid production runs in 4.6.
>

I can't address the first warning, but the second is fairly obvious.  You're not 
using an official release, you're using the development version - let the user 
beware.  The code is not yet production-ready.

-Justin

-- 
========================================

Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================