[Wien] opteron compile problem

[Zhang Yongsheng]

Dear all,

Now, I am trying to compile wien2k on AMD-Opteron-64 machine (Red Hat 
Linux 3.2.3-42). My Wien2k version is WIEN2k_04.6 (Release 21/06/2004). 
The fortran and C compiler in the machine is pgf90 and gcc, 
respectively. Actually, I use the recommend compiler option:
current:FOPT:-Mfreeform -fast -Kieee
current:FPOPT:-Mfreeform -fast -Kieee
current:LDFLAGS:-L../SRC_lib
current:DPARALLEL:'-DParallel'
current:R_LIBS:-llapack_lapw -lblas
current:RP_LIBS:-L /usr/local/SCALAPACK -L /usr/local/BLACS/LIB -lpblas 
-lredist -ltools -lscalapack-lfblacs -lblacs -lmpi

The compile worked fine based on the above option. While the problem was 
coming, when I try to do a samll test, Pd bulk. The first iteration can 
work, but it will stop at the "x lapw1" in the second iteration, due to 
SELECT - ERROR. Actually, it should not be hapened. Because, I did the 
same system on other linux cluster, which use optimum compiler option. 
Everything was fine. It coveraged very well. On the other hand, I find 
:DIS of the first iteration for the two test, are totally different, one 
is 1.7, another is 0.4. Also, I compare the input files of the two 
cases, all case.in* files are same. While, in case.outputkgen the 
SYMMETRY MATRIX NR 1 and 2 are different:

<         0    0    1              0    0   -1           <==== on opteron
<         3    5   -1             -3   -5    1            
<       -21    0    0             21    0    0           
---
 >        12   12   24            -12  -12  -24     <==== on other 
machine    
 >        12   12   24            -12  -12  -24           
 >        12   12   24            -12  -12  -24

And, I think the most importan difference is in case.outputd.
 Charge decomposition for atom  Pd
   total, MT, tail, MT+tail charge

 < 46.00000  43.55832  -1.02679  42.53153         <==== on opteron
 < tail charge in MT for atom   Pd             -1.06957
---
 >   46.00000  43.55832   2.44181  46.00013        <==== on other machine
 >    tail charge in MT for atom   Pd              0.22715

Would you please show me the optimum compile option?
Thanks in advance.

Regards,

Yongsheng Zhang

-- 

Best Regards,

Yongsheng Zhang

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