On Thu, Nov 10, 2022, Matthew Guberman-Pfeffer via AMBER wrote:
>
>FAILURE: check nve.out.dif
>/jet/home/mag14011/amber22/test/pgm_512wat
>189c189
>< Etot = 0.0156 EKtot = 3.2681 EPtot = 3.2825
>> Etot = 0.0183 EKtot = 3.2681 EPtot = 3.2824
>### Maximum absolute error in matching lines = 2.70e-03 at line 189 field 3
>### Maximum relative error in matching lines = 1.73e-01 at line 189 field 3
>
>possible FAILURE: check bis_2.out.dif
>/jet/home/mag14011/amber22/AmberTools/test/py_resp/bis-naphthyl/resp-ind
>238c238
>< qchnge = 2.6466137125E-11
>> qchnge = 2.6466053481E-11
>### Maximum absolute error in matching lines = 8.36e-17 at line 238 field 3
>### Maximum relative error in matching lines = 3.16e-06 at line 238 field 3
>---------------------------------------
>possible FAILURE: check spc.xvv.other.dif
>/jet/home/mag14011/amber22/AmberTools/test/rism1d/spc-kh
>43c43
>< 5.9583872041744979E-1 -8.8128430347391506E-1
>> 5.9583872875081068E-1 -8.8128602837469283E-1
>### Maximum absolute error in matching lines = 1.72e-06 at line 43 field 2
>### Maximum relative error in matching lines = 1.96e-06 at line 43 field 2
>
>
>I’m not sure what to make of the failure. Should I be concerned?
No, I don't think you should be concerned.....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Nov 11 2022 - 08:30:03 PST
