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. -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
