[gmx-users] Gromacs-4.5.5 on GPU : Floating point exception

[San B]

Gromacs-4.5.5 is built on GPU with OpenMM-4.1.1 binary package. But
the standard gromacs gpu benchmark - dhfr failed with "Floating point
exception".

The benchmark name is :  dhfr/GPU/dhfr-impl-1nm.bench

Error Output:

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

What's wrong here? The standard installation steps given at
http://www.gromacs.org/Documentation/Installation_Instructions/GPUs
are followed.