[gmx-users] Gromacs GPU

[Emanuele Coccia]

Running your benchmark for the first time (dhfr-impl-1nm.bench) I have the
following message:


*Reading file topol.tpr, VERSION 4.5.1-dev-20100917-b1d66 (single precision)
*
*
*
*WARNING: OpenMM does not support leap-frog, will use velocity-verlet
integrator.*
*
*
*
*
*WARNING: OpenMM supports only Andersen thermostat with the
md/md-vv/md-vv-avek integrators.*
*
*
*
*
*WARNING: OpenMM provides contraints as a combination of SHAKE, SETTLE and
CCMA. Accuracy is based on the SHAKE tolerance set by the "shake_tol"
option.*
*
*
*
*
*WARNING: The OBC scale factors alpha, beta and gamma are hardcoded in
OpenMM with the default Gromacs values.*
*
*
*Floating point exception*
*
*
*
*
The floating point exception could be due to some other error, I'd be sure
that it doesn't depend on the GPU card.

Thank you


2012/11/21 Justin Lemkul <jalemkul at vt.edu>

>
>
> On 11/21/12 10:43 AM, Emanuele Coccia wrote:
>
>> Dear Support,
>>
>>   I have installed the version 4.5.5 of Gromacs, I have also installede
>> mdrun-gpu. I have a GeForce GTX 670 and CUDA toolkit 4.0; is this
>> environment compatible with Gromacs-GPU?
>>
>>
> Likely.  Are you having some issue getting mdrun to work?  Note that the
> hardware/software compatibility list on the website (and even within the
> code) is outdated, so newer cards like these should work.
>
> -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<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin>
>
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-- 
Emanuele

Università degli Studi dell'Aquila
Dipartimento di Chimica, Ingegneria Chimica e Materiali
CBBC Group - http://bio.phys.uniroma1.it