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Joseph Eschweiler

program fails after simulation, IndexError

after writing coordinates to DCD file, I get this error message

 

Problem launching job

Program Finsihed: Exit code is 1

Traceback (most recent call last):

File "/apps/stretchmol/r33/rappture/strechmol.py", line 182, in

    stretchMOL(sys.argv[1])._main()

File "/apps/strechmol/r33/rappture/stretchmol.py", line 51 in _main

          Self.extract_data(input_deck.get('number_of_averaging_bins'))

File "/apps/stretchmol/r22/rappture/strechmol.py", Line 137 in extract_data

    proc_bin. run('data.q', 'out.stretch', num_averaging bins)

File "/apps/stretchmol/r33/rappture/proc_bin.py", Line 78, in run

    xre = float(T[ii][6:16])

Index Error: list index out of range 

 

I don't get any output files after this error. I've tried numerous combinations of averaging bins, steps, and DCD frequencies. 

 

Thanks,

 

Joe

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