Dear Molpro-Users,
After applying the CORLSI patch, I have determined that this bug must not be
the reason for the hanging h2o_select test job. The node I am compiling
(Intel 8.0) and running the package on is a v60x SunFire dual Xeon node with
the Fedora Core 2 operating system. I have not used the -mpp option in the
configuration, therefore I am using a serial executable, not a parallel one
(and I assume this means that the problem is not linked to GlobalArrays). The
symptomology is as follows. When I run 'make test' the jobs h20_vdz.test and
registry.test run without errors. However, the execution of h2o_select never
finishes. If I background the test process and examine 'top' it is using most
of the %CPU but otherwise does not appear to be doing anything. The end of the
h2o_select output file at this point is: Contracted 2-electron integrals
neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12
0.262 MB (compressed) written to integral file (100.0%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 13826. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 13826 RECORD LENGTH: 524288
Memory used in sort: 0.57 MW
which leads me to believe that there is a write or read problem going on. An
examination of the disk space reveals that no filesystems are close to full.
Does anyone have any insight into this problem?
Cheers,
Seth Olsen
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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: [EMAIL PROTECTED]
Web: www.ccms.uq.edu.au
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