Today I've tried to test gpu performance on the benchmark system ( explicit solvent with pme )
grompp-gpu -f md_sd.mdp -c conf -p topol.top -o md_test mdrun-gpu -device "OpenMM:platform=Cuda,DeviceID=1,Memtest=15,force-device=no" -v -deffnm md_test that produce the error Program mdrun-gpu, VERSION 4.5.5 Source code file: /home/own/gromacs_gpu/src/kernel/openmm_wrapper.cpp, line: 1365 Fatal error: OpenMM exception caught while initializating: cudaMemcpyToSymbol: SetSim copy to cSim failed invalid device symbol For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors In the mailing list archive I've found the same error with the same card posted some time ago http://article.gmane.org/gmane.science.biology.gromacs.user/55577/match=openmm+exception+caught+while+initializating+cudaMemcpyToSymbol+setsim+copy+cSim+failed+invalid+device+symbol >From that topic I've understood that 670 graphic card is not supported yet in Gromacs (4.55). I've checked the manual for the 4.6 beta version and does not found anything about supporting of that card in the lattest gromacs realeses as well. IS there any ways to solve that problem ? Could that error be linked with some others ? E.g I've installed nvidia drivers + cuda first and openMM 4.01 than. During gromacs compilation I've not forced with any errors. Thanks for help James 2013/1/6 Justin Lemkul <jalem...@vt.edu>: > > > On 1/6/13 1:53 PM, James Starlight wrote: >> >> OK! >> >> I've compilated gromacs-gpu from the source using that tutorial for >> the Debian OS >> >> http://verahill.blogspot.ru/2012/01/debian-testing-64-wheezy-compiling_20.html >> >> The only thing that it lack is the installation mdrun_d-gpu but i'm >> not sure that double precission can be used with gpu. >> >> Could someone provide me with some tutorial which would show me basic >> mdrun options with the calculation on my gpu as well as some testing >> system? >> > > Everything you need to know (including benchmark systems) is posted at > http://www.gromacs.org/Documentation/Installation_Instructions_4.5/GPUs. > > The invocation of mdrun-gpu is like any other mdrun, with GPU-specific > information available by reading mdrun-gpu -h. > > > -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 > > ======================================== > -- > 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 -- 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