[CPMD-list] Compiling cpmd v3.7 on IBM p690

[Bernd Kallies]

Dear Salomon,

sorry, but I was not able to get a working code with your hints.
1) I can only link when I add -qsmp=omp to the link flags, otherwise I
get undefined symbols like

ld: 0711-317 ERROR: Undefined symbol: ._xlsmpInitializeRTE
ld: 0711-317 ERROR: Undefined symbol: ._xlsmpParallelDoSetup_TPO
ld: 0711-317 ERROR: Undefined symbol: ._xlsmpParRegionSetup_TPO

By the way, linking smp programs require the -qsmp flag as mentioned in
the compiler user's guide. Maybe your xlf.cfg is different from ours?

2) The executable still crashes, even when I use your makefile template
with xlf/8:
...
    EXCHANGE ENERGY
       [GGA: J.P. PERDEW ET AL. PHYS. REV. B 46, 6671 (1992)]
    CORRELATION ENERGY
       [GGA: J.P. PERDEW ET AL. PHYS. REV. B 46, 6671
 (1992)]


ERROR: 0031-250  task 0: Segmentation fault
.

3) What is the reason behind your suggestion of qarch=pwr3 on a pwr4
architecture when using xlf/8, which is the first xlf that is able to
optimize for pwr4?

4) Is it possible that I send you a sample input including PPs that
fails when I compile with -DFFT_ESSL, but works when I use -DFFT_DEFAULT
(it is a bit too much text to write this inline)?
By the way, I already posted this problem 10. Dec. 2002 to the cpmd
mailing list, when I used v3.5.3. There I also explained the background
and gave some hints that point to a bug in FFT from ESSL. Up to now I
got no response from IBM.

Sincerely yours

B. Kallies

-- 
Dr. Bernd Kallies
Konrad-Zuse-Zentrum fuer Informationstechnik Berlin
Takustr. 7
14195 Berlin
Tel: +49-30-84185-270
Fax: +49-30-84185-311
e-mail: kallies at zib.de