Subject: GAMESS error message

From: FyD <[email-masked]>
Date: Wed, 16 Oct 2002 07:10:17 +0200 (CEST)

Dear All,

I run the following input in GAMESS on an alpha (TRU64/OSF1) on TWO processors:

 $CONTRL RUNTYP=SADPOINT SCFTYP=RHF EXETYP=RUN  $END
 $SYSTEM TIMLIM=10000 MWORDS=105 MEMDDI=0       $END
 $STATPT NSTEP=100 OPTTOL=0.0001 
         HESS=CALC IHREP=7                      $END
 $FORCE  METHOD=ANALYTIC VIBANL=.F.             $END

I get the following error message:

**********************************************************************
                    THE HESSIAN WILL NOW BE RECOMPUTED FROM SCRATCH.
         
**********************************************************************
 ...... END OF ONE-ELECTRON INTEGRALS ......
 ON NODE 0, STEP CPU TIME =     0.21 TOTAL CPU TIME =     6543.6 (  109.1 MIN)
 TOTAL WALL CLOCK TIME=    14538.0 SECONDS, CPU UTILIZATION IS  45.01%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =           200208052
      13349 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 ON NODE 0, STEP CPU TIME =    52.79 TOTAL CPU TIME =     6596.4 (  109.9 MIN)
 TOTAL WALL CLOCK TIME=    14622.0 SECONDS, CPU UTILIZATION IS  45.11%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------
     DENSITY MATRIX CONV=  1.00E-05

 ITER EX DEM    TOTAL ENERGY       E CHANGE  DENSITY CHANGE     ORB. GRAD
          ---------------START SECOND ORDER SCF---------------
   1  0  0     -724.396486456  -724.396486456   0.028879580   0.007240184
....
  10  9  0     -724.401504597     0.000000000   0.000000369   0.000000141

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=     105.3 SECONDS (      10.5 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       1.6 SECONDS (       0.2 SEC/ITER)

 FINAL RHF ENERGY IS     -724.4015045968 AFTER  10 ITERATIONS
 ...... END OF RHF CALCULATION ......
 ON NODE 0, STEP CPU TIME =   107.26 TOTAL CPU TIME =     6703.6 (  111.7 MIN)
 TOTAL WALL CLOCK TIME=    15278.0 SECONDS, CPU UTILIZATION IS  43.88%

 GENERATING REPLICATED AO INTEGRAL LISTS FOR THE TRANSFORMATION STEP.
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =           200208052
      13348 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =   102.48 TOTAL CPU TIME =     6806.1 (  113.4 MIN)
 TOTAL WALL CLOCK TIME=    15457.0 SECONDS, CPU UTILIZATION IS  44.03%
 ...... END OF 1-ELECTRON GRAD+HESS+FOCKDER ......
 ON NODE 0, STEP CPU TIME =   542.19 TOTAL CPU TIME =     7348.3 (  122.5 MIN)
 TOTAL WALL CLOCK TIME=    17422.0 SECONDS, CPU UTILIZATION IS  42.18%
 THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED    4280058/    393668 BLOCKS.
 THE NUMBER OF DERIVATIVE INTEGRAL BLOCKS COMPUTED WAS   2994894
 ...... END OF 2-ELECTRON GRAD+HESS+FOCKDER ......
 ON NODE 0, STEP CPU TIME =  1649.90 TOTAL CPU TIME =     8998.2 (  150.0 MIN)
 TOTAL WALL CLOCK TIME=    19093.0 SECONDS, CPU UTILIZATION IS  47.13%
 SOLVING FOR   90 NUCLEAR RESPONSES AND 0 ELECTRIC FIELD RESPONSES
 ERROR READING FILE  16 ON NODE    0 LENGTH=  99363385
 EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Thu Oct 10 09:48:13 2002
             104994774 WORDS OF DYNAMIC MEMORY USED
 STEP CPU TIME =   103.22 TOTAL CPU TIME =     9101.4 (  151.7 MIN)
 TOTAL WALL CLOCK TIME=    20434.0 SECONDS, CPU UTILIZATION IS  44.54%
 *** ERROR TERMINATION *** IN COMPUTE PROCESS     0

Any idea ? Thanks, Regards, Francois