[gmx-users] Error:The selected GPU (#0, Tesla M2090) is not supported by Gromacs!

[Justin Lemkul]

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 ; 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 <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
>>> 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 The list is simply outdated and will be updated in the next version.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
>>
>> ========================================
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>
>
>

-- 
========================================

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

========================================