On Mon, Apr 24, 2017 at 4:37 PM, Scott Brozell <sbrozell.rci.rutgers.edu> wrote:
> Hi,
>
> Some tests using sqm can fail sporadically. This is due to the
> auto diagonalization routine selection feature.
>
> Here is a typical culprit, AmberTools/test/antechamber/tp:
> ===
> commit a9f7ccb1d8cef0eca60e34ec4a019bda8cb0e6f9
> Author: Scott Brozell
> Date: Tue Jan 31 00:57:55 2017 -0500
>
> Crank up the ndiff tolerance: sometimes sqm picks a different diagonalization
> routine which does not change the energies significantly but does change
> the coordinates by more than 1.e-3:
> < | QMMM: Using dsyevr routine (diag_routine=7).
> ---
>> | QMMM: Using internal diagonalization routine (diag_routine=1).
> 93c93
> < Heat of formation = 25.64120694 kcal/mol ( 1.11188617 eV)
> ---
>> Heat of formation = 25.64120695 kcal/mol ( 1.11188617 eV)
> 123,135c123,135
> ...
> < QMMM: 13 13 H -2.2901 -0.9503 0.7145
> ---
> ...
>> QMMM: 13 13 H -2.2734 -0.9589 0.7288
>
> ===
>
>
> Apparently, my quick fix for tp was not sufficient since Hai just
> reported to me a similat tp failure.
> Probably the best practice would be to turn off the auto selection
> feature for tests that are not testing that feature.
I agree. Getting email reporting AT test failed every night is kind of
irritating.
https://travis-ci.org/Amber-MD/ambertools-ci/builds/225061021
:D
Hai
>
> scott
>
> ----- Forwarded message from Hai Nguyen <hainm.comp.gmail.com> -----
>
> From: Hai Nguyen <hainm.comp.gmail.com>
> Date: Thu, 20 Apr 2017 08:47:20 -0400
> Subject: weird antechamber error on macos
>
> hi Scott,
>
> I sometimes see below error on macos. This is kind of randomly happen.
>
> ./AmberTools/test/antechamber/tp/sqm.pdb.dif
>
> 9c9
>
> < ATOM 9 H19 TP 1 -3.183 1.258 3.905 1.00 0. H
>
>> ATOM 9 H19 TP 1 -3.201 1.202 3.892 1.00 0. H
>
> 12c12
>
> < ATOM 12 H31 TP 1 -0.290 3.614 0.959 1.00 0. H
>
>> ATOM 12 H31 TP 1 -0.278 3.610 1.020 1.00 0. H
>
> 13c13
>
> < ATOM 13 H32 TP 1 -2.273 -0.959 0.729 1.00 0. H
>
>> ATOM 13 H32 TP 1 -2.282 -0.945 0.671 1.00 0. H
>
> ### Maximum absolute error in matching lines = 6.10e-02 at line 12 field 8
>
> ### Maximum relative error in matching lines = 8.64e-02 at line 13 field 8
>
> ----- End forwarded message -----
>
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Received on Mon Apr 24 2017 - 14:00:03 PDT
