On Wed, Jan 9, 2013 at 10:27 AM, James Starlight <[email protected]>wrote:
> I've solved previous problem but havent been able to launch > mdrun-openmm. Below you can find mdrun's output > > Back Off! I just backed up md_test.log to ./#md_test.log.3# > Reading file md_test.tpr, VERSION 4.6-beta3 (single precision) > Changing nstlist from 10 to 40, rlist from 1 to 1.146 > > Compiled acceleration: None (Gromacs could use AVX_256 on this > machine, which is better) > Have you set the CPU acceleration manually to "None"? If you did *don't* do that, let the build system pick what's best for you. However, if you did not do that, there is some issue with our auto-detection; a log file as a start would possibly help in identifying the issue. > > 1 GPU detected: > #0: NVIDIA GeForce GTX 670, compute cap.: 3.0, ECC: no, stat: compatible > > 1 GPU auto-selected to be used for this run: #0 > > Program mdrun-openmm, VERSION 4.6-beta3 > Source code file: > /home/own/gromacs-4.6-beta3/src/kernel/openmm_wrapper.cpp, line: 1367 > > Fatal error: > OpenMM exception caught while initializating: Error setting device > flags cannot set while device is active in this process > For more information and tips for troubleshooting, please check the GROMACS > website at http://www.gromacs.org/Documentation/Errors > > > I'm still using cuda-5-toolkit with the 304.54 driver. Also my > question about openCL is still valid. I've browesed manual but didnt > found how I can compile gromacs with openCL instead of Cuda. On openMM > group developers told me that openCL would give much performance for > gpu-accelerated simulation in comparison to the CUDA. > > James > > 2013/1/9 James Starlight <[email protected]>: > > As I understood that gromacs version already has included openMM so > > the installation of the external openMM sources is not needed, isnt it > > ? > > > > also I wounder to know what exactly CUDA version is needed ? For > > example I've tried lattest cuda-5.0 but with that version i've obtain > > error from mdrun-openmm that platform cuda was not detected (gromacs > > was compilated without any errors). I've seen that erorr in other > > posts in the mailing list but could not found any possible sollutions. > > > > by the way is it possible to compilate gromacs-4.6 agains other > > platgorm ( e.g openCL) ? I have no problems with the compatibility of > > the openCL and openMM. > > > > James > > > > 2013/1/9 Szilárd Páll <[email protected]>: > >> On Tue, Jan 8, 2013 at 3:22 PM, James Starlight <[email protected] > >wrote: > >> > >>> So could someone provide me more about gpu-accelerated MD implemented > >>> in the 4.6 gromacs ? Does it require openMM (what version is supported > >>> > >> > >> FYI, if nobody can, trust G: > >> http://lmgtfy.com/?q=gromacs+4.6+gpu+acceleration > >> http://lmgtfy.com/?q=gromacs+4.6+installation+instructions > >> > >> The wiki and mailing list contains quite extensive information (indexed > by > >> G). > >> > >> Otherwise, release notes (not final): > >> http://www.gromacs.org/About_Gromacs/Release_Notes/Versions_4.6.x > >> > >> Install guide is at the expected location: > >> http://www.gromacs.org/Documentation/Installation_Instructions > >> > >> Cheers, > >> -- > >> Szilárd > >> > >> > >>> for that gromacs release ?) installed? By the way at present time I > >>> force with the problem of compilation 4.1.1 openMM (i need to compile > >>> openMM because of cuda-5.0 ). If someone have done it (openMM 4.11 > >>> +cuda 5.0 + gromacs-4.5 for lattest geforces) please let me know. > >>> > >>> > >>> James > >>> > >>> 2013/1/7 James Starlight <[email protected]>: > >>> > Hi Szilárd! > >>> > > >>> > As I understood you correctly gromacs-4.6 have specific algorithm > >>> > (independent on openMM?) for gpu-based calculations havent ? If it > >>> > true how I should compilate such new gpu-based gromacs? In the > >>> > gromacs-4.6-beta-3 folder I've found instructuon for the standart > >>> > installation via cmake > >>> > > >>> > cmake PATH_TO_SOURCE_DIRECTORY -DGMX_OPENMM=ON -DGMX_THREADS=OFF > >>> > > >>> > > >>> > James > >>> > > >>> > 2013/1/7 Szilárd Páll <[email protected]>: > >>> >> Szilárd > >>> -- > >>> gmx-users mailing list [email protected] > >>> 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 [email protected]. > >>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > >>> > >> -- > >> gmx-users mailing list [email protected] > >> 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 [email protected]. > >> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- > gmx-users mailing list [email protected] > 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 [email protected]. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- gmx-users mailing list [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
