[gmx-developers] BlueGene

[hessb at mpip-mainz.mpg.de]

Hi,

So there is really something wrong in the include statements?
Is this only for bluegene/P, or probably also for bluegene/L?
I know people who are running Gromacs on a bluegene/L and have
not heard about these issues.
Could you mail the fixes?

Berk.

> Hi,
>
> it was mostly wrong names in the #include statements.
>
> It works on BlueGene/P and is much faster than the C non-bonded kernel
> (about 2x). With this intrinsic C kernel one gets 18% of peak. Because
> BlueGene doesn't have SIMD commands specific for single precision (thus it
> does only 2 at a time instead of 4) the performance difference to Opteron
> is
> greater than for double precision code. The performance difference to a
> Barcelona 2.1Ghz core is 5.7x (at 20% peak).
>
> Roland
>
> On Wed, Jul 30, 2008 at 12:29 PM, Roland Schulz <roland at utk.edu> wrote:
>
>> Hi,
>>
>> it seems that the blugene non-bonded kernel in the CVS version is
>> incomplete. E.g. the nb_kernel_bluegene_test_asm.h is missing as far as
>> I
>> can see. The gromacs wiki for bluegene explains how to get the kernel
>> generated by mknb to work. Also on the mailinglist all the messages I
>> found
>> about BlueGene were about mknb and not abou the bluegene specifik
>> kernel.
>>
>> Could it be that it is incomplete do one has to do somethng to generate
>> these files?
>>
>> Roland
>>
>>
>> On Wed, Jul 30, 2008 at 11:45 AM, Berk Hess
>> <hessb at mpip-mainz.mpg.de>wrote:
>>
>>> Hi,
>>>
>>> Mathias Puetz from IBM wrote non-bonded kernels for BlueGene/L.
>>> I don't know if these are also used for BlueGene/P.
>>> If there are problems, he would be the person to contact.
>>>
>>> Berk.
>>>
>>>
>>> Roland Schulz wrote:
>>>
>>>> Hi,
>>>>
>>>> has someone looked at the non-bonded kernels for BlueGene/P? Based on
>>>> the
>>>> assembler produced by the compiler, it does no SIMD, runs out of
>>>> registers
>>>> and does unnecessary rounding.
>>>>
>>>> Are there plans for a PPC450 assembler kernel?
>>>>
>>>> Roland
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>>
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