Hi,
I've been trying to run GAMESS for water trimer and I don't get results.
Instead I get a message saying that I don't have a point group
assignation for the system (see below).
I tried several combinations (deleting the blank lines, lower case,
modifying the title, writting CN 1, etc...) and still don't get anything.
I would appreciate your help.
Thanks.
alex@carbo.chem.binghamton.edu
This job is running on host carbo.chem.binghamton.edu
Sun Jul 14 20:19:35 EDT 1996
----- GAMESS execution script -----
1 ******************************************************
* GAMESS VERSION = 6 JUN 1994 *
* FROM IOWA STATE UNIVERSITY *
* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
* J.COMPUT.CHEM. 14, 1347-1363(1993) *
*************** SILICON GRAPHICS VERSION *************
EXECUTION OF GAMESS BEGUN Sun Jul 14 20:19:36 1996
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD>
INPUT CARD>! before2-sto3
INPUT CARD>! H20trimer Ground state RHF STO-3
INPUT CARD>! This job generates RHF orbitals which should be saved.
INPUT CARD>
INPUT CARD>
INPUT CARD> $CONTRL SCFTYP=RHF EXETYP=RUN $END
INPUT CARD> $SYSTEM TIMLIM=5 MEMORY=500000 $END
INPUT CARD> $GUESS GUESS=HUCKEL $END
INPUT CARD> $DATA
INPUT CARD> Watertrimer
INPUT CARD> C1
INPUT CARD> OXYGEN1 8.0 -1.48 -0.85448 0
INPUT CARD> STO,3
INPUT CARD>
INPUT CARD> HYDROGEN11 1.0 -0.63749 -1.30875 0
INPUT CARD> STO,3
INPUT CARD>
INPUT CARD> HYDROGEN21 1.0 -1.88818 -1.10575 -0.82852
INPUT CARD> STO,3
INPUT CARD>
INPUT CARD> OXYGEN2 8.0 1.48 0.85447 0
INPUT CARD> STO,3
INPUT CARD>
INPUT CARD> HYDROGEN12 1.0 1.45216 0.12297 0
INPUT CARD> STO,3
INPUT CARD>
INPUT CARD> HYDROGEN22 1.0 1.90270 -1.08234 -0.82852
INPUT CARD> STO,3
INPUT CARD>
INPUT CARD> OXYGEN 3 8.0 0 1.70895 0
INPUT CARD> STO,3
INPUT CARD>
INPUT CARD> HYDROGEN13 1.0 -0.81467 1.20646 0
INPUT CARD> STO,3
INPUT CARD>
INPUT CARD> HYDROGEN23 1.0 -0.01352 2.18809 0.82852
INPUT CARD> STO,3
INPUT CARD>
INPUT CARD> $END
INPUT CARD> $GUESS=HUCKEL
INPUT CARD>
INPUT CARD>
INPUT CARD>
INPUT CARD>
INPUT CARD>
INPUT CARD>
750000 WORDS OF MEMORY AVAILABLE
**** ERROR, NO $DATA GROUP WAS FOUND
EXECUTION OF GAMESS TERMINATED ABNORMALLY AT Sun Jul 14 20:19:36 1996
STEP CPU TIME = 0.06 TOTAL CPU TIME = 0.06 ( 0.0 MIN) IS100.00 PERCENT OF REAL TIME OF 0.00
0 WORDS OF DYNAMIC MEMORY USED
IF YOU WANT A CORE FILE, SET COREFL=.TRUE. IN $SYSTEM.
----- accounting info -----
Sun Jul 14 20:19:36 EDT 1996
-rw-r--r-- 1 alex user 2342 Jul 14 20:19 /usr/people/steve/DISK2/alex/GAMESS/scr/before2.F05
-rw-r--r-- 1 alex user 32736 Jul 14 20:19 /usr/people/steve/DISK2/alex/GAMESS/scr/before2.F10
-rw-r--r-- 1 alex user 0 Jul 14 20:19 /usr/people/steve/DISK2/alex/GAMESS/scr/before2.dat
0.1u 0.2s 0:00 46% 0+0k 0+8io 0pf+0w