[molpro-user] problems with running test set

[Dr Seth OLSEN]

Hi Molpro-Users,

The problems that I have been having running the included test set have surfaced again, this time with the precompiled binary.  When I attempt to run the binary on some test jobs (namely bccd_opt, but others occasionally as well, with less reproducibility), the output terminates with the lines

     0.524 MB (compressed) written to integral file ( 86.2%)
 
     Node minimum: 0.524 MB, node maximum: 0.524 MB
  
 
 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:      34949.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   1  SEGMENT LENGTH:      34949      RECORD LENGTH: 524288
 
 Memory used in sort:       0.59 MW

This is the same point where the self-compiled (IFC 8.0) version (using the standard Fedora Core 2 release BLAS and LAPACK libraries) failed.  When the job fails, it does not terminate.  Instead, the process proceeds with 99.9% CPU usage and %1.0 Mem usage.  The process at this point cannot be stopped by the kill command (with or without -9) and the machine must be hard-rebooted in order to stop the process.  

All of this happens on a single node running Fedora Core 2 with 2 Xeon Cpus (athough molpro is run serially).  All I know about the Disk at this point is that it is SCSI.   

Curiously, I can run the entire test set without problems using my desktop machine which is a single P4 running Fedora Core 2.  This machine runs the preinstalled binaries, as well as self-compiled versions using IFC 8.0 and 7.0.  

Can someone tell me what it is that molpro might be doing at the point where it stops working?  It sounds to me like this may be a problem with the disk, since the lines that should follow (as given by the successful run on my desktop) are:


 SORT1 READ      62160. AND WROTE      33713. INTEGRALS IN    1 RECORDS. CPU TIME:     0.01 SEC, REAL TIME:     0.07 SEC
 SORT2 READ      33713. AND WROTE      34949. INTEGRALS IN    2 RECORDS. CPU TIME:     0.01 SEC, REAL TIME:     0.04 SEC

Is there a system log that is present on a FC2 machine that I can check to verify the nature of the problem?  

Cheers,

Seth


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Dr Seth Olsen, PhD
Postdoctoral Fellow, Computational Systems Biology Group
Centre for Computational Molecular Science
Chemistry Building,
The University of Queensland
Qld 4072, Brisbane, Australia

tel (617) 33653732
fax (617) 33654623
email: s.olsen1 at uq.edu.au
Web: www.ccms.uq.edu.au 

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