[gmx-users] Gromacs-4.5.5 on GPU : Floating point exception
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
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
WARNING: OpenMM provides contraints as a combination of SHAKE, SETTLE
and CCMA. Accuracy is based on the SHAKE tolerance set by the
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
More information about the gromacs.org_gmx-users