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 have to find out what
precision of FFTW is available for your distro and then decide. Note
that single-precision will often be labelled fftwf or fftws, and
double-precision fftw or fftwd.
Mark
Anthony
On Tue, Jul 5, 2011 at 11:08 AM, Mark Abraham <mark.abra...@anu.edu.au
<mailto:mark.abra...@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<mczw...@gmail.com <mailto:mczw...@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.cr...@upr.edu <mailto:anthony.cr...@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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