[gmx-users] Gromacs compilation on AMD multicore

Anthony Cruz Balberdi anthony.cruz5 at upr.edu
Tue Jul 5 17:36:09 CEST 2011


Thank you very much Mark. Another question, will be better if I compile FFTW
than use the one included in my linux distro?

Anthony

On Tue, Jul 5, 2011 at 11:08 AM, Mark Abraham <Mark.Abraham at anu.edu.au>wrote:

> On 6/07/2011 12:28 AM, Matthew Zwier wrote:
>
>> Sorry about that.
>>
>> The default options are nearly optimal, and the difference between a
>> modern (4.4 or 4.5) series GCC and the Intel compilers are only a
>> couple of percent.  Just be sure to have FFTW available.
>>
>
> ... if planning to use PME. Also, Intel MKL is only a percent or two faster
> than FFTW3, last I tested, but much more fiddly to link.
>
> Mark
>
>
>  On Tue, Jul 5, 2011 at 10:26 AM, Matthew Zwier<mczwier at gmail.com>  wrote:
>>
>>> Hi Anthony,
>>>
>>> The default options are nearly optimal, and the difference between a
>>> modern (4.4 or 4.5) GCC
>>>
>>> On Tue, Jul 5, 2011 at 10:01 AM, Anthony Cruz Balberdi
>>> <anthony.cruz5 at upr.edu>  wrote:
>>>
>>>> Dear Users:
>>>>
>>>> We recently received our new computer.  This computer have 4 multicore
>>>> Opteron AMD cpus and I am planning to install GROMAS. Which options I
>>>> will
>>>> need to use in order to achieve the best possible performance?
>>>> Which compiler GNU or Intel?
>>>>
>>>> Thank you for all you help.
>>>>
>>>> Anthony
>>>>
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