[gmx-users] Floating point exception with mdrun-gpu on CUDA
jalemkul at vt.edu
Wed Jan 9 17:27:00 CET 2013
On 1/9/13 10:54 AM, Roland Schulz wrote:
> 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The version shown is an outdated development version from the 4.5.1 era.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.
> On Wed, Jan 9, 2013 at 10:45 AM, sdlonga <dlonga at caspur.it> wrote:
>> 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
>> (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
>> The last part of the output of mdrun-gpu is as follows:
>> -[no]ionize bool no Do a simulation including the effect of an
>> 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
>> 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"
>> Floating point exception: 8
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Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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