Hi List,
So I have this small molecule (GNP) with charge = 0.
Running antechamber in my laptop (mac intel) and I got the results
fine, but running on server (athlon linux) and mopac failed.
Below some results from mopac.out. It's the same mopac.in input but in
different computers.
server:
CYCLE: 1 TIME: 21.66 TIME LEFT: 3566.3 GRAD.: 606.672 HEAT:-186.2894
...
CYCLE: 25 TIME: 4.40 TIME LEFT: 3207.8 GRAD.: 224.514
HEAT:-318.3547 (last cycle)
"""""""""""""UNABLE TO ACHIEVE SELF-CONSISTENCE
laptop:
CYCLE: 1 TIME: 14.06 TIME LEFT: 3579.4 GRAD.: 604.392 HEAT:-186.3545
...
CYCLE: 25 TIME: 3.89 TIME LEFT: 3436.7 GRAD.: 188.521 HEAT:-232.4176
...
CYCLE: 28 TIME: 6.24 TIME LEFT: 3410.4 GRAD.: 338.220
HEAT:-271.9949 (last cycle)
HEAT OF FORMATION IS ESSENTIALLY STATIONARY
Is there any idea for why I might have this different result?
Many thanks in advance,
Alan
--
Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate
Department of Biochemistry, University of Cambridge.
80 Tennis Court Road, Cambridge CB2 1GA, UK.
>>http://www.bio.cam.ac.uk/~awd28<<
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Received on Wed Jul 15 2009 - 18:10:09 PDT
