This test appears to be ever so slightly nondeterministic. About 1 in 4
runs on TOT is showing this tiny difference. I suspect is because DPFP
energy accumulation is not quite deterministic. Which is preferable here?
Increasing the tolerance by a factor 2 or ignoring the test?
possible FAILURE: check md_SC_NVT_SC_-1.o.dif
/media/work/slegrand/amber/test/cuda/gti/SC_Correction/complex
3158c3158
< Etot = 3.9278 EKtot = 146.6202 EPtot =
145.6113
> Etot = 3.9277 EKtot = 146.6202 EPtot =
145.6113
### Maximum absolute error in matching lines = 1.00e-04 at line 3158 field 3
### Maximum relative error in matching lines = 2.55e-05 at line 3158 field 3
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Received on Sat Nov 14 2020 - 14:30:03 PST
