Also for additional performance benefit you can use atlas math library
and compile gromacs and fftw with additional cflags like '-mfpmath=sse -
msse_version' This will enable sse math (by default gcc generates i386 and
sse).
PS Also you can use CFLAGS=-O2 -pipe -march=native -mfpmath=sse -
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
--
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.cr...@upr.edu wrote:
Dear Users:
We recently received our new computer. This computer have 4 multicore
Opteron AMD cpus and
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.
On Tue, Jul 5, 2011 at 10:26 AM, Matthew Zwier mczw...@gmail.com wrote:
Hi Anthony,
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
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.abra...@anu.edu.auwrote:
On 6/07/2011 12:28 AM, Matthew Zwier wrote:
Sorry about that.
The default options
On 6/07/2011 1:36 AM, Anthony Cruz Balberdi wrote:
Thank you very much Mark. Another question, will be better if I
compile FFTW than use the one included in my linux distro?
Per the GROMACS installation instructions, you want the precision of
FFTW to match the precision of GROMACS. You'll
Additionally, if you care about a few percent extra performance, you
should use gcc 4.5 or 4.6 for compiling Gromacs as well as FFTW
(unless you have a bleeding-edge OS which was built with any of these
latest gcc versions). While you might not see a lot of improvement in
mdrun performance (wrt
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