[molpro-user] Failing tests on Opteron System.

[Holger Naundorf]

Hello,
I am just trying to get molpro2002.6 installed on an AMD Opteron system
and would be interested in any experiences other people might have had
with this.

Currently I have the following setup:

4CPU Opteron System with 32GB of RAM

OS is Red Hat Enterprise Linux AS release 4 (Nahant Update 1)

uname -srvp
Linux 2.6.9-11.ELsmp #1 SMP Fri May 20 18:25:30 EDT 2005 x86_64

Compiler used at the moment:
Intel(R) C Compiler for 32-bit applications, Version 9.0    Build
20050430Z Package ID: l_cc_p_9.0.021
Intel(R) Fortran Compiler for 32-bit applications, Version 9.0    Build
20050430Z Package ID: l_fc_p_9.0.021

The symptoms:
Trying to build with the 64bit versions of the compilers failed already
at the ./configure stage, so I am using the 32bit at the moment.

Compilation went fine using the RedHat supplied BLAS/Lapack libs.

But doing a 'make test' results in each test failing with something
like:

--------------------------------------------------------------------
 ERROR WRITING           89 WORDS AT OFFSET       4096. TO FILE 1 
IMPLEMENTATION=df   FILE HANDLE=  8  IERR=    -1
 ? Error
 ? I/O error
 ? The problem occurs in writew
 
 ERROR EXIT
 CURRENT STACK:      MAIN
Bad seek in iow_direct_write; fd=8, p=4096
 


**********************************************************************************************************************************
 
 ERROR WRITING          349 WORDS AT OFFSET       4185. TO FILE 1 
IMPLEMENTATION=df   FILE HANDLE=  8  IERR=    -1
 ? Error
 ? I/O error
 ? The problem occurs in writew
 
 ERROR EXIT
 CURRENT STACK:      MAIN
Bad seek in iow_direct_write; fd=8, p=4185
 
 RECURSIVE CALL OF ERROR HANDLER, FILE INFORMATION MAY BE LOST
 
 EMERGENCY STOP
tl_so_i.test: ERRORS DETECTED: non-zero return code ... inspect output

-----------------------------------------------------------------

right after startup/allocating memory.
So ther is some trouble with file access/writing...

All the directories given in 'molpro.rc' exist and are writable and
after the run I end up with a huge list of files called 'fort??????' in
the dir stored in $TMPDIR (either empty or containing snippets of input,
like:
            SET,'ORBITAL',
            SPD,O,AUG-CC-PVDZ,
            C,
            S,H,AVDZ,
            C,
            SPD,AR,ECP10MHF,
            C,
            D,AR,AVDZ,
            ECP,AR,ECP10MHF,
            END
)

As I have no immediate idea where the failure might come from I would
like to know if anyone else has encountered something similar, or has a
similar setup and knows a combination of compiler/libs that work...

Thanks in advance,
Holger N.
-- 
Dr. Holger Naundorf                      naundorf at chemie.fu-berlin.de
Freie Universität Berlin                 FB Biologie, Chemie,Pharmazie
Institut für Chemie                      Phone (++49)(+30)838-55383