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
