Relax tolerance in parallel continuation test#7
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Parallel LAMMPS force evaluations accumulate small floating-point differences (~4e-8) due to summation order in domain decomposition, which exceeds np.allclose default atol of 1e-8.
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@Fraser-Birks a weird change in behaviour, tests started to fail by the smallest of margins, probably something to do with LAMMPS or MPI updates |
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Summary
np.allclosedefaultatol=1e-8atolto1e-6for the continuation run assertion — quasi-static test is unaffectedTest plan
mpirun --oversubscribe -np 2 python test_parallel.py