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