Hi Justin, Thanks for your reply.
Do you mean that Gromacs does not support tesla M2090? I have used the force-device=yes option. But the problem is, it runs but does not give me GB-polarization energy, It only gives the the potential energy. I intention was to calculate the GB-Energy. In .mdp file I added constraints = none integrator = md pbc = no dt = 0.001 ; ps nsteps = 0 ; 100000 ps = 100 ns rcoulomb = 1 rvdw = 1 rlist =1 nstgbradii = 1 rgbradii = 1 implicit_solvent = GBSA gb_algorithm = OBC ; Still sa_algorithm = None Thanks, Jesmin On Sat, Aug 25, 2012 at 11:25 AM, Justin Lemkul <[email protected]> wrote: > > > On 8/25/12 10:57 AM, jesmin jahan wrote: >> >> Dear all, >> I got the following error while running mdrun-gpu, I got the following >> error: >> >> The selected GPU (#0, Tesla M2090) is not supported by Gromacs! >> Although in the Gromacs site , it says that Tesla M2090 is supported. >> >> Then, I have used mdrun-gpu -device >> "OpenMM:platform=Cuda,memtest=15,deviceid=0,force-device=yes" -s >> imd.tpr command. >> I got the following warning and I am using this for calculating >> GB-polarization energy, but the result does not contains >> GB-polarization energy at all. >> WARNING: Non-supported GPU selected (#0, Tesla M2090), forced >> continuing.Note, that the simulation can be slow or it migth even >> crash. >> >> Started mdrun on node 0 Sat Aug 25 00:04:18 2012 >> >> Step Time Lambda >> 0 0.00000 0.00000 >> >> Energies (kJ/mol) >> Potential Kinetic En. Total Energy Temperature >> -2.22432e+05 0.00000e+00 -2.22432e+05 0.00000e+00 >> >> If anyone has ever experienced this kind of problem, or knows the >> solution, please let me know. Thanks in advance. > > > The list is simply outdated and will be updated in the next version. Your > command line (using force-device=yes) is the only workaround. > > -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 [email protected] > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Only plain text messages are allowed! > * 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 -- Jesmin Jahan Tithi PhD Student, CS Stony Brook University, NY-11790. -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * 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
