[phenixbb] phenix.elbow with gamess
William Scott
wgscott at chemistry.ucsc.edu
Fri Nov 19 09:42:08 PST 2010
The command
phenix.elbow --games --smiles="CCO"
now fails (1.61 and most recent nightly), but works in an older version of phenix (1.6).
Do I need to change input syntax?
(I've tried both with older and more recent 32 and 64-bit gamess).
Thanks.
Bill
William G. Scott
Contact info:
http://chemistry.ucsc.edu/~wgscott/
PS: Here is the error output
0:07 WriteGAMESSInput WriteGAMESSInput WriteGAMESSInput WriteGAMESSInput Write
0 -3.5160526786 -17.580263393
1 4.03396746237 20.1698373118
2 -2.978694357 -14.893471785
3 2.92412711501 14.620635575
4 -3.25561740601 -16.2780870301
5 3.2398773487 16.1993867435
[-3.5160526785963961, 4.0339674623667952, -2.9786943570030093, 2.9241271150050951, -3.2556174060111247, 3.2398773486970533]
Traceback (most recent call last):
File "/usr/local/xtal/phenix-1.6.1-357/elbow/elbow/command_line/builder.py", line 1691, in <module>
run()
File "/usr/local/xtal/phenix-1.6.1-357/elbow/elbow/command_line/builder.py", line 1583, in run
call_back_function=call_back_function,
File "/usr/local/xtal/phenix-1.6.1-357/elbow/elbow/command_line/builder.py", line 874, in post_process
call_back_function=call_back_function,
File "/usr/local/xtal/phenix-1.6.1-357/elbow/elbow/utilities/optimisation_manager.py", line 514, in optimisation_manager
function(*args, **kwds)
File "/usr/local/xtal/phenix-1.6.1-357/elbow/elbow/quantum/GAMESSMixins.py", line 403, in WriteGAMESSInput
points, outl = get_density_grid(self)
File "/usr/local/xtal/phenix-1.6.1-357/elbow/elbow/quantum/GAMESSMixins.py", line 190, in get_density_grid
assert 0
AssertionError
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