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Alchemical example lammps/h2o-alchemical fails regression test #212

Closed pjuda closed 6 years ago

pjuda commented 6 years ago

To reproduce the issue, checkout fix-examples branch, go to examples/regtest/lammps and execute regtest to create a reference run: ../../../tools/py/regtest.py --create-reference --tests-folder . --folder-run run

Next, run the regtest: ../../../tools/py/regtest.py --tests-folder . --folder-run run

You will notice that h2o-alchemical fails the regtest. Is it expected behaviour due to the fact that Monte Carlo procedure uses a different seed for each run?

ceriottm commented 6 years ago

might be or might not. if the execution is not threaded then the MC should pick from the same PRNG stream as everyhting else and so results with the same seed should be reproducible.

ceriottm commented 6 years ago

Fixed. Was using wrong PRNG source.