Problem with ADF2004

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Problem with ADF2004

From: Masroor Ahmad <masroor.bangesh_at_email.domain.hidden>
Date: Tue, 08 Jun 2004 15:13:33 +0200

Dear list,
I'm encountering a problem with newly installed version 2004.
Create runs go fine, but with final molecular run adf is always aborted .

a section of my input looks like: (following,in square brackets)

[geometry
optim Internal
converge E=1e-6 Grad=7.0e-6 Rad=0.00005
Iterations 250
end
charge +3
fragments
N t21.N
C t21.C
O t21.O
V t21.V
H t21.H
end
integration 4.0 4.0 7.0
file xyz hpo.xyz0
xc
gga becke perdew
end
vectorLength 256
maxmemoryUsage 1700]

It aborted with error message while echoing the original input (full
relevent output reproduced at the end of this message)
Apparently it was with INTEGRATION key, as it said :-
 
Messages:
 =========
 integration 4.0 4.0 7.0
 NAME NOT RECOGNIZED:INTEGRATION
 FILE
 FILECOULOMB

but when I commented out INTEGRATION key to cxheck, program halted at
another point now complaining:

Messages:
 =========
charge +3
NAME NOT RECOGNIZED:CHARGE
FILE
FILECOULOMB

More curiously problem still persisted when I tried some past inputs
which were earlier successfully ran with ADF2003.

Any clue?? Sorry for so much detail if it was unnecessary and thanks in
advance.

-- 
Your's truly
Masroor Ahmad
-------------------------------------------------|
Institute für Anorganische und Analytische Chemie|
Friedrich-Schiller Universität Jena              |
Carl-Zeiss Promenade 10                          |
D-07743 Jena (Germany)                           |
-------------------------------------------------|
Tel: +49(0)3641-644028                           |
Fax: +49(0)3641-644036                           | 
[.........
integration  4.0 4.0 7.0
file xyz hpo.xyz0
 *******************************************************************************
 ADF EXIT called
 unrecognized special key. QSTORE
 *******************************************************************************
 Messages:
 =========
 integration  4.0 4.0 7.0
 NAME NOT RECOGNIZED:INTEGRATION
 FILE
 FILECOULOMB
 -------------------------------------------------------------------------------
 ========================
 No memory problems found
 ========================
 Maximum number of active allocate calls:           2
 *******************************************************************************
                             A D F   E X I T
 pp info: terminating timer adfini
 STOP RECEIVED FROM       262188
 MESSAGE: unrecognized special key. QSTORE
 *******************************************************************************
 ADF EXIT called
 STOP RECEIVED from 262188 , tag= 1292
 ***************************************************************************]
Received on 2004-06-08 16:49:15

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