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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
76 stars 36 forks source link

remove bad console entry and increase precision of console outputs to match block output #460

Closed GregorySchwing closed 2 years ago

GregorySchwing commented 2 years ago

Instead of tracking a value in the OutputVariables, there was a manually calculated value of entropy in the ENER line of console out. This was removed, since the tracked variable for entropy is already printed in the STAT line. This line also matches the Blk files.

Also, precision of console outputs is now 8 decimal points to match Block outputs.

BPTI/TIP3 example log.txt Blk_0.txt Blk_1.txt

jpotoff commented 2 years ago

I assume you mean "enthalpy" instead of "entropy"?

GregorySchwing commented 2 years ago

I assume you mean "enthalpy" instead of "entropy"?

correct