On 1/9/13 10:54 AM, Roland Schulz wrote:
Hi,
it seems you are using OpenMM. The recommended approach is to compile with
GMX_OPENMM=off and GMX_GPU=on.
...with version 4.6beta3.
The version shown is an outdated development version from the 4.5.1 era. OpenMM
was the only choice at that point for running on GPU, unless I'm mistaken.
Whatever the case, it's probably better for the OP to be using a more current
version of the software.
-Justin
On Wed, Jan 9, 2013 at 10:45 AM, sdlonga <[email protected]> wrote:
Hi,
I succesfully built the mdrun-gpu on a MacOS MountainLion having one CUDA
NVIDIA GeForce GTX 660 platform. When I try to run one of the GPU
benchmarks
(e.g. dhfr-impl-1nm.bench) a floating point exception occurs. The same
happens for all the benchmarks. I have already tested the functionality of
the CUDA GPU with the CUDA toolkit samples.
Hope someone can help me to understand what is going wrong.. thanks in
advance!
The last part of the output of mdrun-gpu is as follows:
..................................
-[no]ionize bool no Do a simulation including the effect of an
X-Ray
bombardment on your system
-device string Device option string
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.
Floating point exception: 8
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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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