Hi!
I've just installed PC-Gamess on my Pentium/Win95 system.
When I'm trying to use it with one of the test inputs which are joined,
I only get a message error claiming that there's no $DATA GROUP.
Nevertheless, as you can see at the end of this mail, there is actually one
in the input file.
Can someone explain me what the problem is?
If you want, you can answer me directly at my E-mail address:
vincent.zoete at wanadoo.fr
You will find the output file containing the message error at the end of this
mail.
Thanks a lot,
Vincent.
1 ******************************************************
* GAMESS VERSION = 6 MAY 1998 *
* 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) *
********Intel x86 (WIN32, OS/2, DOS32) VERSION********
* PC GAMESS version 5.0, build number 1465 *
* Compiled on Saturday, 18-07-1998, 13:18:08 *
* Partial Copyright (c) 1994, 1998 by *
* Alex. A. Granovsky, Moscow State University - *
* Intel specific optimization, bug fixes, *
* and multiple enhancements. *
* PC GAMESS URLs: *
* http://classic.chem.msu.su/gran/gamess/index.html *
* http://quantum-2.chem.msu.ru/gran/gamess/index.html*
* E-mail: gran at classic.chem.msu.su *
* This program should not be distributed in any form *
* without special permission of its maintainers. *
******************************************************
EXECUTION OF GAMESS BEGUN 10:33:03 LT 11-APR-1999
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> ! EXAM01.
INPUT CARD> ! 1-A-1 CH2 RHF geometry optimization using GAMESS.
INPUT CARD> !
INPUT CARD> ! Although internal coordinates are used (COORD=ZMAT),
INPUT CARD> ! the optimization is done in Cartesian space
(NZVAR=0).
INPUT CARD> ! This run uses a criterion (OPTTOL) on the gradient
INPUT CARD> ! which is much tighter than is normally used.
INPUT CARD> !
INPUT CARD> ! This job tests the sp integral module, the RHF
module,
INPUT CARD> ! and the geometry optimization module.
INPUT CARD> !
INPUT CARD> ! Using the default search METHOD=BAKER,
INPUT CARD> ! FINAL E= -37.2322678015, 8 iters, RMS grad=
0.0264306
INPUT CARD> ! FINAL E= -37.2318195361, 7 iters, RMS grad=
0.0296458
INPUT CARD> ! FINAL E= -37.2376406751, 7 iters, RMS grad=
0.0048057
INPUT CARD> ! FINAL E= -37.2379999550, 5 iters, RMS grad=
0.0016208
INPUT CARD> ! FINAL E= -37.2380394849, 6 iters, RMS grad=
0.0001985
INPUT CARD> ! FINAL E= -37.2380397693, 5 iters, RMS grad=
0.0000010
INPUT CARD> !
INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT NZVAR=0
$END
INPUT CARD> $SYSTEM TIMLIM=2 MEMORY=100000 $END
INPUT CARD> $STATPT OPTTOL=1.0E-5 $END
INPUT CARD> $BASIS GBASIS=STO NGAUSS=2 $END
INPUT CARD> $GUESS GUESS=HUCKEL $END
INPUT CARD> $DATA
INPUT CARD> Methylene...1-A-1 state...RHF/STO-2G
INPUT CARD> Cnv 2
INPUT CARD>
INPUT CARD> C
INPUT CARD> H 1 rCH
INPUT CARD> H 1 rCH 2 aHCH
INPUT CARD>
INPUT CARD> rCH=1.09
INPUT CARD> aHCH=110.0
INPUT CARD> $END
2000000 WORDS OF MEMORY AVAILABLE
**** ERROR, NO $DATA GROUP WAS FOUND
EXECUTION OF GAMESS TERMINATED ABNORMALLY AT 10:33:03 LT 11-APR-1999
STEP CPU TIME = 0.22 TOTAL CPU TIME = 0.2 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 100.00%
0 WORDS OF DYNAMIC MEMORY USED
STOP IN ABRT
