[Pw_forum] IBM JS20 pw tests problems

Lazaro Calderin calderin at physics.queensu.ca
Thu Nov 20 22:52:29 CET 2008

Hello everyone,

I am getting some large discrepancies and errors when executing pw tests
on a couple of ibms clusters. Here is a report for the first one.

This is the arch.:

Machine:     IBM JS20 Blade Center
OS:          Linux 2.6.5-7.244-pseries64
Compilers:   xlf suite 10.1

espresso 4.0.3, configured with ARCH = ppc64, make.sys file modified to
account for missing stuff (an example for the serial version is attached).

All parallel and serial version, with or without optimization, give the
same errors or discrepancies in the pw tests suite. The same errors are
also reproduced when using espresso's blas and lapack. A log of the pw
tests is attached.

Main problems:
Apart from some large discrepancies these are the most colorful errors:

- berry tests ask to increase ecutrho
- paw-atom_l=2 blows up with a segmentation fault

I thought that the tests my be outdated but they work fine on Linux/Intel
Clusters Tool/Mkl.

I could not find any reports on these problems.
The segmentation fault may be a compiler problem but what about all the rest.


Lazaro Calderin
Department of Physics
Queen's University
Kingston, Ontario K7L 3N6, Canada
+1 613 533 6000 ext 74811
calderin at physics.queensu.ca
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