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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