[gmx-users] Gromacs GPU

[Justin Lemkul]

Can you re-compile with debugging symbols and obtain a full backtrace?

-Justin

On 11/21/12 11:58 AM, Emanuele Coccia wrote:
> 4.1.1 installed from binaries.
>
> 2012/11/21 Justin Lemkul <jalemkul at vt.edu>
>
>>
>>
>> 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
>>
>> --
>> ==============================**==========
>>
>> 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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>
>
>

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

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

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