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 <dlo...@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 > > > > > > > -- > View this message in context: > http://gromacs.5086.n6.nabble.com/Floating-point-exception-with-mdrun-gpu-on-CUDA-tp5004393.html > Sent from the GROMACS Users Forum mailing list archive at Nabble.com. > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > * 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 > > > > > -- ORNL/UT Center for Molecular Biophysics cmb.ornl.gov 865-241-1537, ORNL PO BOX 2008 MS6309 -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * 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
