*Dear all, *
*I am experiencing some issues while running mdout_analysis.py from the
Amber20 package on Ubuntu 20.4. Please find below the error message, I hope
you can help me. *
*Kind regards, *
*Alejandro*
Traceback (most recent call last):
File
"/home/alejandrocagnoni/Documentos/Amber20/amber20/bin/mdout_analyzer.py",
line 59, in <module>
mdout += MdoutClass(f)
NameError: name 'mdout' is not defined
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File
"/home/alejandrocagnoni/Documentos/Amber20/amber20/lib/python3.7/site-packages/mdoutanalyzer/mdout.py",
line 197, in get_data
self.data[term].add_value(float(term_vals[i]))
KeyError: 'NSTEP'
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File
"/home/alejandrocagnoni/Documentos/Amber20/amber20/bin/mdout_analyzer.py",
line 61, in <module>
mdout = MdoutClass(f)
File
"/home/alejandrocagnoni/Documentos/Amber20/amber20/lib/python3.7/site-packages/mdoutanalyzer/mdout.py",
line 87, in __init__
self.get_data()
File
"/home/alejandrocagnoni/Documentos/Amber20/amber20/lib/python3.7/site-packages/mdoutanalyzer/mdout.py",
line 199, in get_data
self.data[term] = np.zeros(self.num_terms).view(DataSet)
TypeError: 'float' object cannot be interpreted as an integer
--
Dr. Alejandro J. Cagnoni
Instituto de Biología y Medicina Experimental
Consejo Nacional de Investigaciones Científicas y Técnicas
Buenos Aires (1425), Argentina
(011)47832869. int. 204
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Received on Thu Oct 15 2020 - 07:30:02 PDT
