[gmx-users] Floating point exception with mdrun-gpu on CUDA

[Roland Schulz]

Hi,

it seems you are using OpenMM. The recommended approach is to compile with
GMX_OPENMM=off and GMX_GPU=on.

Roland


On Wed, Jan 9, 2013 at 10:45 AM, sdlonga <dlonga at caspur.it> 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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