4.1.1 installed from binaries. 2012/11/21 Justin Lemkul <jalem...@vt.edu>
> > > On 11/21/12 11:11 AM, Emanuele Coccia wrote: > >> Running your benchmark for the first time (dhfr-impl-1nm.bench) I have the >> following message: >> >> >> *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* >> * >> * >> * >> >> * >> The floating point exception could be due to some other error, I'd be sure >> that it doesn't depend on the GPU card. >> >> > In theory, the newer card should be fine. What version of OpenMM are you > using? > > > -Justin > > -- > ==============================**========== > > Justin A. Lemkul, Ph.D. > Research Scientist > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.**vt.edu/Pages/Personal/justin<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin> > > ==============================**========== > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users> > * Please search the archive at http://www.gromacs.org/** > Support/Mailing_Lists/Search<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<http://www.gromacs.org/Support/Mailing_Lists> > -- Emanuele Università degli Studi dell'Aquila Dipartimento di Chimica, Ingegneria Chimica e Materiali CBBC Group - http://bio.phys.uniroma1.it -- 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
