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<DIV><FONT face=Arial size=2>Dear Molpro users,</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2> 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 ? </FONT></DIV>
<DIV><FONT face=Arial size=2> Best Regards, Ed.
Lee</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2> Contracted 2-electron integrals neglected if
value below 1.0D-12<BR> AO integral
compression algorithm 1 Integral
accuracy 1.0D-12</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2> 4262.724 MB (compressed)
written to integral file ( 52.4%)</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV><FONT face=Arial size=2>
<DIV><BR> NUMBER OF SORTED TWO-ELECTRON INTEGRALS:
867393891. BUFFER LENGTH: 32768<BR> NUMBER OF
SEGMENTS: 28 SEGMENT LENGTH:
31997877 RECORD LENGTH: 524288</DIV>
<DIV> </DIV>
<DIV> Memory used in sort: 32.55 MW</DIV>
<DIV> </DIV>
<DIV> SORT1 READ 1016928851. AND WROTE 818617154. INTEGRALS IN 2355
RECORDS. CPU TIME: 433.91 SEC, REAL TIME: 1532.41
SEC<BR> SORT2 READ 818617154. AND WROTE 867393891. INTEGRALS
IN16261 RECORDS. CPU TIME: 234.38 SEC, REAL TIME: 880.26
SEC</DIV>
<DIV> </DIV>
<DIV> FILE SIZES: FILE 1: 4268.8 MBYTE, FILE 4: 9877.6
MBYTE, TOTAL:14146.4 MBYTE</DIV>
<DIV> </DIV>
<DIV> OPERATOR DM FOR CENTER 0
COORDINATES: 0.000000
0.000000 0.000000</DIV>
<DIV> </DIV>
<DIV> ERROR EXIT<BR> CURRENT STACK:
MAIN</DIV>
<DIV> </DIV>
<DIV><BR> **********************************************************************************************************************************<BR> DATASETS
* FILE NREC LENGTH (MB) RECORD
NAMES<BR>
1 19
3700.50 600
500 700
960 900
950 970
1000 1100
1400<BR>
BASINP VAR
GEOM ABASIS SYMINP
ZMAT AOBASIS BASIS
S
T<BR>
1410 1200
1210 1080
1600 129
1650 1300
1700<BR>
V H0
H01 AOSYM
SMH P2S MOLCAS
ERIS OPER</DIV>
<DIV> </DIV>
<DIV> PROGRAMS *
TOTAL RHF-SCF<BR> CPU TIMES
* 2315.92 2315.18<BR> REAL
TIME * 4661.47 SEC<BR> DISK USED
* 14.15
GB<BR> **********************************************************************************************************************************<BR> </FONT></DIV></BODY></HTML>