Subject: GAMESS Hessian Calculation crashes

From: Bhupendra Wakankar <[email-masked]>
Date: Wed, 31 May 2000 03:10:10 -0400

Hi Netters,
I am trying to calculate hessian of a Rhodium complex with 40 atoms when
GAMESS crashes towards the end calculation.

Here is a transcript of the output file
     ----------------------------------------------
     TWO ELECTRON INTEGRAL DERIVATIVE CONTRIBUTIONS
     ----------------------------------------------

    1367030 WORDS REQUIRED,   7000000 WORDS AVAILABLE
 ...... END OF 2-ELECTRON GRAD+HESS+FOCKDER ......
 ON NODE 0, STEP CPU TIME =  3832.40 TOTAL CPU TIME =     4896.9 (  
81.6 MIN)
 TOTAL WALL CLOCK TIME=     4927.7 SECONDS, CPU UTILIZATION IS  99.38%
endfile: truncation failed in endfile
apparent state: unit 16 named /usr/tmp/bhupen/6a7cpme3hess.F16
lately writing sequential unformatted external IO

     -------------------------------------------
     COUPLED-PERTURBED CLOSED SHELL HARTREE-FOCK
     -------------------------------------------
 THE CPHF HAS    4752 INDEPENDENT ORBITAL ROTATIONS.
 CHOOSING OUT OF MEMORY CPHF ALGORITHM,
 -WXY- WILL BE FORMED IN    7 SLICES OF    744 COLUMNS.
           -FA- WILL USE   1565092 WORDS,
           -TA- WILL USE   2875265 WORDS,
          -FCK- WILL USE   2793004 WORDS,
 -WXY- AND -YA- WILL USE   6996484 WORDS,
               THERE ARE   7000000 WORDS AVAILABLE.
 IN MEMORY FORMATION OF -WXY- WOULD REQUIRE  26022336 WORDS
        TIME FOR -FA-   =        0.370
        TIME FOR -TA-   =        6.780
        TIME FOR -FCK-  =      472.550
ddikick: Trapped SIGCHLD: Unexpected termination of a child process.
ddikick: A signal has been sent to interrupt all child processes.
ddikick: terminated abnormally.
child process 2: interrupted by parent
child process 1: interrupted by parent
child process 3: interrupted by parent
unset echo
----- accounting info -----
Tue May 30 13:53:09 EDT 2000
Files used on the master node twin2.engr.uconn.edu were:
-rwxr-xr-x   1 bhupen   bhupen       2187 May 30 12:03
/usr/tmp/bhupen/6a7cpme3hess.F05*
-rw-rw-r--   1 bhupen   bhupen   246877684 May 30 12:20
/usr/tmp/bhupen/6a7cpme3hess.F09
-rw-rw-r--   1 bhupen   bhupen   261557436 May 30 12:20
/usr/tmp/bhupen/6a7cpme3hess.F09.001
-rw-rw-r--   1 bhupen   bhupen    2741024 May 30 13:25
/usr/tmp/bhupen/6a7cpme3hess.F10
-rw-rw-r--   1 bhupen   bhupen   76546048 May 30 13:53
/usr/tmp/bhupen/6a7cpme3hess.F16
-rw-rw-r--   1 bhupen   bhupen    9747840 May 30 13:25
/usr/tmp/bhupen/6a7cpme3hess.F18
Files from twin2 are:
ls: /usr/tmp/bhupen/6a7cpme3hess.*: No such file or directory
0.070u 0.470s 1:50:25.48 0.0%   0+0k 0+0io 3113pf+87w

The hessian calculations with smaller number of atoms works fine. What
could be the cause of this problem?

Thanks in advance,

Bhupendra