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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Anonymous @ on
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