Shorten ENERGY_LRC name to fix issue #458

GOMC-WSU / GOMC

GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems

https://gomc-wsu.org

MIT License

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Shorten ENERGY_LRC name to fix issue #458 #459

Closed LSchwiebert closed 2 years ago

LSchwiebert commented 2 years ago

The block files can't be loaded because two labels are not space separated. Shortening the name of the label will resolve the problem.

bc118 commented 2 years ago

Unless I am reading it wrong, I don't think these match in the bulk file vs the control.

Enthalpy (are we printed total and per mol differently?)

In the control file, it looks like we are printing 8 numbers but rounding to like 5; see all the 0's in the control file vs blk (printed every step). For:

TOTAL
INTER(LJ)
need to check all energies