[gmx-users] Error:The selected GPU (#0, Tesla M2090) is not supported by Gromacs!
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 00.00.0 Energies (kJ/mol) PotentialKinetic En. Total EnergyTemperature -2.22432e+050.0e+00 -2.22432e+050.0e+00 If anyone has ever experienced this kind of problem, or knows the solution, please let me know. Thanks in advance. Thanks, Jesmin -- Jesmin Jahan Tithi PhD Student, CS Stony Brook University, NY-11790. -- gmx-users mailing listgmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
Re: [gmx-users] Error:The selected GPU (#0, Tesla M2090) is not supported by Gromacs!
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 00.00.0 Energies (kJ/mol) PotentialKinetic En. Total EnergyTemperature -2.22432e+050.0e+00 -2.22432e+050.0e+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 listgmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
Re: [gmx-users] Error:The selected GPU (#0, Tesla M2090) is not supported by Gromacs!
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 ; 10 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 jalem...@vt.edu 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 00.00.0 Energies (kJ/mol) PotentialKinetic En. Total EnergyTemperature -2.22432e+050.0e+00 -2.22432e+050.0e+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 listgmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. * 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 listgmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
Re: [gmx-users] Error:The selected GPU (#0, Tesla M2090) is not supported by Gromacs!
On 8/25/12 11:50 AM, jesmin jahan wrote: 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 You won't get it if you're running on GPU, unfortunately. http://redmine.gromacs.org/issues/758 -Justin constraints = none integrator = md pbc = no dt = 0.001 ; ps nsteps = 0 ; 10 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 jalem...@vt.edu 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 00.00.0 Energies (kJ/mol) PotentialKinetic En. Total EnergyTemperature -2.22432e+050.0e+00 -2.22432e+050.0e+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 listgmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- 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 listgmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
