Subject: technical problem with gaussian98 job

From: "Christian Stadler" <[email-masked]>
Date: Mon, 22 Mar 1999 15:11:40 +0200

Dear CCLers

Recently, I discovered a problem with a job that already has been 
succesfully restarted several times before. I tried to run the job 
>from the same checkpoint file a second time with exactly the same
negative result. The error message is the following:

******************************
 Cycle   2  Pass 1  IDiag 1:
 RMSU=  1.63D+00    CP:  1.42D-02
 Insufficient memory for a single shell combination in PrsMar called
 from PRISM: LenV=      483650 MaxCom=          -1 Error termination
 via Lnk1e in /usr/local/sys/gaussian/g98/exe/l502.exe. Job cpu time: 
 0 days  2 hours 47 minutes 16.7 seconds. File lengths (MBytes):  RWF=
  381 Int=    0 D2E=    0 Chk=    8 Scr=    1 jwe0019i-u The program
 was terminated abnormally with signal number SIGSEGV.
            signal identifier = Illegal identifier code
            execution mode = advanced
 error summary (Fortran 90)
 error number  error level  error count
   jwe0019i         u           1
 total error count = 1
******************************

It seems not to be a problem of the machine (Fujitsu VPP700/52). 
Similar (smaller) jobs are running properly. Any ideas?

Some additional information about the job:

trinuclear iron complex; c1 symmetry; 699 basis functions
C27H15Fe3N33O7

%mem=55000000
 Default route:  MAXDISK=4GB
 --------------------------------------------------------
 #P ub3lyp/lanl2dz pop=nboread scf=(restart,maxcycle=199)

Thanks in advance

Christian