[gmx-users] Error:The selected GPU (#0, Tesla M2090) is not supported by Gromacs!
jalemkul at vt.edu
Sat Aug 25 18:14:17 CEST 2012
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.
> 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
> On Sat, Aug 25, 2012 at 11:25 AM, Justin Lemkul <jalemkul at 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
>>> 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
>>> 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 The list is simply outdated and will be updated in the next version.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 A. Lemkul, Ph.D.
>> Research Scientist
>> Department of Biochemistry
>> Virginia Tech
>> Blacksburg, VA
>> jalemkul[at]vt.edu | (540) 231-9080
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Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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