Subject: question on gamess

From: Yi Gao <[email-masked]>
Date: Sun, 6 Oct 2002 20:25:01 -0700 (PDT)

Dear Sir or Madam,

I'm a beginner for the gamess program. I meet a
problem when the program is working on the 2-electron
integrals. If you know how to deal with, please help
me. Thank you in advance.

Yi Gao

The input of this exam is:

 $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT NZVAR=0
MAXIT=200 $END
 $SYSTEM TIMLIM=3000 MWORDS=200 $END
 $DFT DFTTYP=B3LYP $END
 $STATPT OPTTOL=1.0E-5  $END
 $BASIS  GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
 $GUESS  GUESS=HUCKEL $END
 $DATA
4tp...1-A-1 state...RB3LYP/6-31G*
Cs                                                    
                        
Below is the internal coord.

The results is:

          2 ELECTRON INTEGRALS
          --------------------

 THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN
SUPERMATRIX FORM.
 STORING   15000 INTEGRALS/RECORD ON DISK, USING 16
BYTES/INTEGRAL.
 TWO ELECTRON INTEGRAL EVALUATION REQUIRES   66156
WORDS OF MEMORY.
 SCHWARZ INEQUALITY OVERHEAD:     36007 INTEGRALS, T= 
      0.28
 II,JST,KST,LST =  1  1  1  1 NREC =         1 INTLOC
=    1
 II,JST,KST,LST =  2  1  1  1 NREC =         1 INTLOC
=    2
 II,JST,KST,LST =  3  1  1  1 NREC =         1 INTLOC
=   34
 II,JST,KST,LST =  4  1  1  1 NREC =         1 INTLOC
=  214
 II,JST,KST,LST =  5  1  1  1 NREC =         1 INTLOC
= 1189
 II,JST,KST,LST =  6  1  1  1 NREC =         1 INTLOC
= 2364
 II,JST,KST,LST =  7  1  1  1 NREC =         1 INTLOC
= 9259
 II,JST,KST,LST =  8  1  1  1 NREC =         2 INTLOC
= 6298
 II,JST,KST,LST =  9  1  1  1 NREC =         4 INTLOC
= 7025
 II,JST,KST,LST = 10  1  1  1 NREC =         4 INTLOC
=14992
 II,JST,KST,LST = 11  1  1  1 NREC =         7 INTLOC
=10065
 II,JST,KST,LST = 12  1  1  1 NREC =        11 INTLOC
= 6011                   
 II,JST,KST,LST = 13  1  1  1 NREC =        19 INTLOC
= 3897
 II,JST,KST,LST = 14  1  1  1 NREC =        20 INTLOC
=12994
 II,JST,KST,LST = 15  1  1  1 NREC =        28 INTLOC
=13112
 II,JST,KST,LST = 16  1  1  1 NREC =        39 INTLOC
=  977
 II,JST,KST,LST = 17  1  1  1 NREC =        58 INTLOC
= 7133
 II,JST,KST,LST = 18  1  1  1 NREC =        61 INTLOC
= 7679
 II,JST,KST,LST = 19  1  1  1 NREC =        77 INTLOC
=13042
 II,JST,KST,LST = 20  1  1  1 NREC =        99 INTLOC
= 2759
 II,JST,KST,LST = 21  1  1  1 NREC =       124 INTLOC
= 9024
 II,JST,KST,LST = 22  1  1  1 NREC =       169 INTLOC
=12514
 II,JST,KST,LST = 23  1  1  1 NREC =       178 INTLOC
= 1070
 II,JST,KST,LST = 24  1  1  1 NREC =       187 INTLOC
=11606
 II,JST,KST,LST = 25  1  1  1 NREC =       196 INTLOC
=10797
 II,JST,KST,LST = 26  1  1  1 NREC =       207 INTLOC
= 3343
 II,JST,KST,LST = 27  1  1  1 NREC =       217 INTLOC
= 1436
 II,JST,KST,LST = 28  1  1  1 NREC =       228 INTLOC
= 6943
 II,JST,KST,LST = 29  1  1  1 NREC =       235 INTLOC
=  103
 II,JST,KST,LST = 30  1  1  1 NREC =       276 INTLOC
= 5651
 II,JST,KST,LST = 31  1  1  1 NREC =       330 INTLOC
= 5505
 II,JST,KST,LST = 32  1  1  1 NREC =       404 INTLOC
= 9810
 II,JST,KST,LST = 33  1  1  1 NREC =       412 INTLOC
= 4709                   
 II,JST,KST,LST = 34  1  1  1 NREC =       459 INTLOC
=11376
 II,JST,KST,LST = 35  1  1  1 NREC =       537 INTLOC
= 5390
 II,JST,KST,LST = 36  1  1  1 NREC =       621 INTLOC
= 5137
 II,JST,KST,LST = 37  1  1  1 NREC =       629 INTLOC
= 2576
 II,JST,KST,LST = 38  1  1  1 NREC =       678 INTLOC
= 3626
 II,JST,KST,LST = 39  1  1  1 NREC =       769 INTLOC
= 6102
 II,JST,KST,LST = 40  1  1  1 NREC =       856 INTLOC
= 1074
 II,JST,KST,LST = 41  1  1  1 NREC =       867 INTLOC
= 4183
 II,JST,KST,LST = 42  1  1  1 NREC =       932 INTLOC
= 9611
 II,JST,KST,LST = 43  1  1  1 NREC =      1046 INTLOC
=12367
 II,JST,KST,LST = 44  1  1  1 NREC =      1159 INTLOC
=12025
 II,JST,KST,LST = 45  1  1  1 NREC =      1175 INTLOC
=12311
 II,JST,KST,LST = 46  1  1  1 NREC =      1265 INTLOC
=14452
 II,JST,KST,LST = 47  1  1  1 NREC =      1417 INTLOC
= 1139
 II,JST,KST,LST = 48  1  1  1 NREC =      1620 INTLOC
=13248
 II,JST,KST,LST = 49  1  1  1 NREC =      1864 INTLOC
=  991
 II,JST,KST,LST = 50  1  1  1 NREC =      1905 INTLOC
=11394
 II,JST,KST,LST = 51  1  1  1 NREC =      1969 INTLOC
= 1157
 II,JST,KST,LST = 52  1  1  1 NREC =      1999 INTLOC
= 4400
 II,JST,KST,LST = 53  1  1  1 NREC =      2049 INTLOC
= 4090
 II,JST,KST,LST = 54  1  1  1 NREC =      2067 INTLOC
=  698                   
 II,JST,KST,LST = 55  1  1  1 NREC =      2185 INTLOC
= 6254
 II,JST,KST,LST = 56  1  1  1 NREC =      2373 INTLOC
= 6857
 II,JST,KST,LST = 57  1  1  1 NREC =      2564 INTLOC
= 9669
 II,JST,KST,LST = 58  1  1  1 NREC =      2581 INTLOC
=14558
 II,JST,KST,LST = 59  1  1  1 NREC =      2693 INTLOC
= 6478
 II,JST,KST,LST = 60  1  1  1 NREC =      2897 INTLOC
=  522
 PWRT: NODE   0 ENCOUNTERED I/O ERROR WRITING UNIT   8
 EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Mon
Nov 19 11:13:31 2001
       905292 WORDS OF DYNAMIC MEMORY USED
 STEP CPU TIME =    88.50 TOTAL CPU TIME =      108.5
(    1.8 MIN)
 TOTAL WALL CLOCK TIME=      123.0 SECONDS, CPU
UTILIZATION IS  88.18%
 *** ERROR TERMINATION *** IN COMPUTE PROCESS     0
STOP IN ABRT statement executed

DATA SERVER STATS: TOTAL DISTRIBUTED MEMORY USED
(MEMDDI)=       0 MWORDS.
FIRST DATA SERVER'S MAXIMUM MEMORY=             0
WORDS, CPU=     0.0 SECONDS.

 IF YOU WANT A CORE FILE, SET COREFL=.TRUE. IN
$SYSTEM.
ddikick: Trapped SIGCHLD: Unexpected termination of a
child process.
ddikick: A signal has been sent to interrupt all child
processes.
ddikick: terminated abnormally.                       
                    unset echo
----- accounting info -----
Mon Nov 19 11:13:35 PST 2001
Files used on the master node o3000 were:
-rw-r--r--    1 gy       user           5614 Nov 19
11:11 /app/gy/scr/exam01.F05
-rw-r--r--    1 gy       user      698351616 Nov 19
11:13 /app/gy/scr/exam01.F08
-rw-r--r--    1 gy       user        5164104 Nov 19
11:13 /app/gy/scr/exam01.F10
-rw-r--r--    1 gy       user           8403 Nov 19
11:11 /app/gy/scr/exam01.dat
104.9u 3.8s 2:08 84% 0+0k 0+390io 0pf+0w              

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