itanium crash with large molpro jobs

Ed Lee E.P.Lee at soton.ac.uk
Fri Sep 19 14:09:48 BST 2003


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
 **********************************************************************************************************************************
  
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