[gmx-users] Gromacs GPU

[Justin Lemkul]

On 11/21/12 11:11 AM, Emanuele Coccia wrote:
> 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.
>

In theory, the newer card should be fine.  What version of OpenMM are you using?

-Justin

-- 
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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

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