[gmx-users] Gromacs compilation on AMD multicore

[Mark Abraham]

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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