On Wed, Oct 19, 2022, wy202210192022 via AMBER wrote:
>2 file comparisons failed (0 of which can be ignored)
As Dan pointed out, a change in sign in the vectors is innocuous.
>possible FAILURE: check nve.out.dif
>/home/jiashengdiao/amber22/test/pgm_512wat
>189c189
>< Etot = 0.0156 EKtot = 3.2681 EPtot = 3.2825
>> Etot = 0.0175 EKtot = 3.2681 EPtot = 3.2825
>### Maximum absolute error in matching lines = 1.90e-03 at line 189 field 3
>### Maximum relative error in matching lines = 1.22e-01 at line 189 field 3
The above can also be ignored.
...thx...dac
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Received on Thu Oct 20 2022 - 09:00:02 PDT
