[AMBER-Developers] sqm nondeterminism

From: Scott Brozell <sbrozell.rci.rutgers.edu>
Date: Mon, 24 Apr 2017 16:37:22 -0400

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.
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