Dear Molpro users: I've tried to calculate single point energy of a van der Waals complex with MP2/aug-cc-pVDZ. But molpro gave an error report as follows:
******************** NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2304967356. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 146 SEGMENT LENGTH: 15835935 RECORD LENGTH: 65536 Memory used in sort: 15.93 MW Write error in iow_direct_write; fd=10, l=65536, p=782372864; read returns 90112 ERROR WRITING 65536 WORDS AT OFFSET 782372864. TO FILE 4 IMPLEMENTATION=df FILE HANDLE= 10 IERR=****** ? Error ? I/O error ? The problem occurs in writew ERROR EXIT ************ Is it because the temparary file is too large? Can I separate it into several parts? Thank you very much. Zheng
