[gmx-users] Problem with gromacs-4.6 compilation on Debian

[Szilárd Páll]

On Thu, Jan 24, 2013 at 3:28 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 1/24/13 9:23 AM, James Starlight wrote:
>
>> oh that was simply solved by upgrading of G++ :)
>>
>> the only problem which remains is the missing of support of mu GPU :(
>> That time I've tried to start simulation on simply 2 cores CPU + geforce
>> 9500
>>
>>  From md run I've obtained
>>>
>>
>> NOTE: Error occurred during GPU detection:
>>        CUDA driver version is insufficient for CUDA runtime version
>>        Can not use GPU acceleration, will fall back to CPU kernels.
>>
>> ED sampling will be performed!
>> ED: Reading edi file new_a2a_pca_biased.edi
>> ED: Note: Reference and average structure are composed of the same atom
>> indices.
>> ED: Found 1 ED group.
>> Using 1 MPI thread
>> Using 2 OpenMP threads
>>
>> No GPUs detected
>>
>>
>> I've installed cuda-5.0 with driver
>> NVRM version: NVIDIA UNIX x86_64 Kernel Module  304.54  Sat Sep 29
>> 00:05:49 PDT 2012
>>
>> that system works fine with the recent nvidia GPU's but has no support
>> for GeForce 9500.
>>
>>
> GeForce 9500 cards have a compute capability of 1.1.  The minimum required
> for Gromacs is 2.0 (noted in the installation instructions).


Exactly! Anything below CC 2.0 lacks certain features that make those
devices rather  slow for our algorithms and therefore pretty much
impractical.

Cheers,
--
Szilárd





>
>
> -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<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin>
>
> ==============================**==========
>
> --
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users>
> * Please search the archive at http://www.gromacs.org/**
> Support/Mailing_Lists/Search<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-request at gromacs.org.
> * Can't post? Read http://www.gromacs.org/**Support/Mailing_Lists<http://www.gromacs.org/Support/Mailing_Lists>
>