Python Wrapper Bug

From: McGuire, Kelly (mcg05004_at_byui.edu)
Date: Thu Apr 11 2019 - 01:08:33 CDT

I am using the TeraChem python wrapper for QMMM with NAMD. There might be a bug with it. I am currently running a QMMM simulation with it. But, if I try to run a second, separate QMMM in a different directory, the simulation gets through the first step, but it appears that TeraChem gets hung up at the end of step 1. Meaning, TeraChem runs fine with no errors, but doesn't move on to step 2. The TeraChem output reads:

Total processing time: 71.79 sec

 Job finished: Wed Apr 10 23:53:32 2019

The simulation doesn't automatically move on to the next step. The simulation doesn't crash, it keeps going, but TeraChem doesn't move on. My first QMMM is working though. Does this python wrapper some how set a permanent working directory with its first use and then I can't run other QMMM simulations in other directories? Do I have to stick with the first directory that I used run_terachem.py the first time, or is this a bug? Any other QMMM simulation that I try to run in any other directory has this problem. QMMM simulations work only in the first directory that I used run_terachem.py. I should be able to run multiple QMMM simulations simultaneously that are in different directories and use run_terachem.py from each of those directories, correct?

Kelly L. McGuire

PhD Candidate

Biophysics

Department of Physiology and Developmental Biology

Brigham Young University

LSB 3050

Provo, UT 84602

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