[CPMD-list] how to speed up on amd64 machines

[Juerg Hutter]

Hi

you have to give us more precise information.
What exactly do you mean by 'it is very slow'.
Do you mean slow in general, e.g. compared to
another plane wave code or slow because
of bad speedups in parallel compared to the
serial runs?
You should also give us some information on your
computer. What is the exact version of your CPUs
and what is the type of your network?
At the end of each run CPMD prints timing information.
Please attach at least one such timing information
block for a run that you consider too slow.

regards

Juerg Hutter

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Sun, 15 Apr 2007, Bin Pan wrote:

> Hi CPMD users,
>
> I am wondering how to speed up CPMD runs on amd64 cluster using MPI
> parallelization.
> Previously I compiled CPMD using pgi compiler with acml. However, I
> found it is very slow.
> The flags I used are:
>
> CPPFLAGS = -P -C -traditional -D__Linux -D__PGI -DFFT_DEFAULT
> -DPOINTER8 -D__pgf90 -DPARALLEL -DMYRINET
> CC = gcc -O2 -Wall -m64
> FC = pgf90 -c -fastsse -tp k8-64
> LD = pgf90 -fastsse -tp k8-64
>
> Can you please let me know how to improve the performance?
> Thanks a lot!
>
> Best regards,
> Bin.
>
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