wrabs error

Michal Straka straka at chem.helsinki.fi
Tue Nov 26 10:33:06 GMT 2002


Dear Molpro users,
we get following message when doing rhf/ccsd(t)
calculation; it comes before HF procedure

...
 NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 454906828       BUFFER LENGTH:
12288
 NUMBER OF SEGMENTS:  58  SEGMENT LENGTH:   7856640       RECORD LENGTH:
65536

 Memory used in sort:       7.93 MW
wrabsf: Error in writing to file T1400019981.TMP (unit 14), 65536 words
at word offset 608830464

 ERROR EXIT
...

We have Molpro2000.1, compiled to deal with 2G 
problem CC="cc -D_FILE_OFFSET_BITS=64", as suggested previously
in this list. 
(Before compiling it with 
"cc -D_FILE_OFFSET_BITS=64" it stoped even earlier with same error,
smaller offset)
The calculation does not seem to produce "disk full", disk is 12G.
Looking forward to some help

Michal Straka
University of Wuerzburg




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