[Wien] Problems with kpoint-parallelization / SUSE 9.2

[Ulrich Keßler]

Dear Wien Users,

on 03.08. I mailed about problems with old athlons to run in kpoint 
parallel mode under SUSE 9.2. In a way the problem is solved though some 
questions remain.
Since so many of you seem to have problems with running in parallel mode 
and/or compiling the programs I'd like to give some remarks on my problem:

1. In my case, running in k point parallel mode is okay when using the 
precompiled executables from the Wien homepage. There was no problem 
with SUSE 9.2, OpenSSH, or tcsh.
2. The precompiled executables are about factor 2 faster (!!) than the 
ones compiled with ifort 8.1 and intel mkl 7.2.1. Compiler options were 
as suggested by siteconfig with the only exception that -DINTEL_VML was 
left out. I think this is necessary because old athlons (800 and 1400) 
do not understand SSE2 commands.

I conclude that the problem I had most probably goes back to some 
incompabilities of ifort 8.1/mkl 7.2.1 and either the source code or old 
athlons.

Moreover, after having made these experiences I recommend trying the 
precompiled executables for benchmarking first and checking the 
self-compiled versions against this. I am running the benchmark on an 
athlon 800, 764 MB in 1300 s and on an athlon 1400, 512 MB in 800 s with 
the precompiled executables. So I think that most times in the benchmark 
list could be improved.

If anyone has improved run times for old athlons please let me know your 
compiler etc.

Thank you
Uli


Dr. Ulrich Keßler
Institut für Anorganische Chemie
Universität Bonn
Gerhard-Domagk-Str. 1
D-53121 Bonn
Germany
Tel.: (+49) (0)228/73-5334
Fax: (+49) (0)228/73-5660