OOM errors when use ChIMES calculator Python serial interface multiple times

[shihkual]

I'm using the Python serial interface to calculate energy, forces, and stress to simulate a system. The job ran on the University of Michigan's Greatlakes CPU node single core. When the function chimescalc_serial_py.calculate_chimes was called by roughly 2000~3000 times, the error code was reported as an out-of-memory error. Here, I provided the minimal codes to produce the error code. The codes need to be adjusted are the module path name in test_chimes.py, and the parameters in slurm which is the slurm script.

[shihkual]

bug.tar.gz

[rk-lindsey]

This issue was resolved by commit #69