[Wien] Highly confusing bug -- any ideas?

[L. D. Marks]

I have a bug which is crazy, albeit reproducable. For a relatively big
calculation after a few scf cycles the clm's before mixer appear to become
constant, i.e. are no longer changing at all. For instance, :FER becomes 
constant. I think it is linked to the presence of some output files, since 
if I do "save -d XYZ ; rm case.* ; restore -d XYZ" it goes away for a 
cycle or two. This is not anything simple, my current thinking is some 
version incompatibilities between the intel and system libraries, perhaps 
the C++ I/O. I'd be interested if anyone has seen anything similar, or 
seen any compatibility issues between Red; I'm having a hard time tracking 
down which program (lapw1, mixer?) is the culprit.

System details:
Linux version 2.6.9-22.ELsmp (buildcentos at louisa.home.local) (gcc version 
3.4.4 20050721 (Red Hat 3.4.4-2)) #1 SMP Sat Oct 8 19:11:43 CDT 2005
Rocks 4.1
Intel(R) Fortran Compiler for 32-bit applications, Version 8.1    Build 
20050207Z Package ID: l_fc_pc_8.1.024
Intel(R) Cluster Math Kernel Library v7.2.1

ldd /opt2/Wien2k_ifc8/lapw1 gives
         libguide.so => /opt2/intel_fc_81/lib/libguide.so (0x4000c000)
         libpthread.so.0 => /lib/tls/libpthread.so.0 (0x00dbc000)
         libm.so.6 => /lib/tls/libm.so.6 (0x00cb8000)
         libdl.so.2 => /lib/libdl.so.2 (0x00cdd000)
         libc.so.6 => /lib/tls/libc.so.6 (0x00b8c000)
         /lib/ld-linux.so.2 (0x00b73000)

(N.B., LD_LIBRARY_PATH is not being passed correctly via "at", so there is 
a file /etc/ld.so.conf.d/ldm.so.conf with
/opt2/intel_fc_81/lib
/opt2/intel_cc_81/lib
/opt2/intel/mkl721cluster/lib/32
)M I)
Note: if you have an old email address for me, please note that "nwu" has
been changed to "northwestern".
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Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60201, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
http://www.numis.northwestern.edu
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