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) 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
