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Dear Molpro users,
We have just got molpro running
on our itanium. I face crashes with large molpro jobs. The same type of job with
a smaller basis set run alright, but larger jobs (same kind of job)
with larger basis sets crash. We should have sufficient diskspace and
memory on our itanium to run the job, as the same larger jobs run alright
on other platforms available to us (SG and DEC). The last few entries in the
output are as follows, but to an uninitiated like myself, these mean
almost nothing. Has any one faced similar situation with itanium ? Any idea
why it crashes ?
Best Regards, Ed.
Lee
Contracted 2-electron integrals neglected if
value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12 4262.724 MB (compressed)
written to integral file ( 52.4%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 867393891. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 28 SEGMENT LENGTH: 31997877 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW
SORT1 READ 1016928851. AND WROTE 818617154. INTEGRALS IN 2355
RECORDS. CPU TIME: 433.91 SEC, REAL TIME: 1532.41
SEC
SORT2 READ 818617154. AND WROTE 867393891. INTEGRALS IN16261 RECORDS. CPU TIME: 234.38 SEC, REAL TIME: 880.26 SEC FILE SIZES: FILE 1: 4268.8 MBYTE, FILE 4: 9877.6
MBYTE, TOTAL:14146.4 MBYTE
OPERATOR DM FOR CENTER 0
COORDINATES: 0.000000
0.000000 0.000000
ERROR EXIT
CURRENT STACK: MAIN ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 3700.50 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER PROGRAMS *
TOTAL RHF-SCF
CPU TIMES * 2315.92 2315.18 REAL TIME * 4661.47 SEC DISK USED * 14.15 GB ********************************************************************************************************************************** |
