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

San B forum.san at gmail.com
Fri Aug 24 09:39:24 CEST 2012

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

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
are followed.

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