[phenixbb] phenix.elbow with gamess

Nigel Moriarty nwmoriarty at lbl.gov
Fri Nov 19 11:55:27 PST 2010


Bill

Sorry about this but it seems that a testing assert got into that
version. I should point out that version 1.6.4-486 is the latest
stable release and dev-572 would be an excellent version to download
to get some of the latest and greatest features. I believe this error
is fixed in both so please upgrade.

Nigel

On Fri, Nov 19, 2010 at 9:42 AM, William Scott
<wgscott at chemistry.ucsc.edu> wrote:
> 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
>
>
> _______________________________________________
> phenixbb mailing list
> phenixbb at phenix-online.org
> http://phenix-online.org/mailman/listinfo/phenixbb
>



-- 
Nigel W. Moriarty
Building 64R0246B, Physical Biosciences Division
Lawrence Berkeley National Laboratory
Berkeley, CA 94720-8235
Phone : 510-486-5709     Email : NWMoriarty at LBL.gov
Fax   : 510-486-5909       Web  : CCI.LBL.gov



More information about the phenixbb mailing list