Hi all,
On my Mac (Snow Leopard 10.6.2, Intel compilers 11.1.084), I get this now:
Finished test suite for AmberTools at Fri 16 Apr 2010 11:10:02 EDT.
312 file comparisons passed
2 file comparisons failed
4 tests experienced errors
The diffs are in the PM3 tests, which I can't recall seeing before:
possible FAILURE: check c2h2.pm3.go.out.dif
/Applications/Amber11/2010-04-14/amber11/AmberTools/test/sqm/c2h2
23c23
< Electronic energy = -12472.30940072 kcal/mol ( -540.83992024 eV)
> Electronic energy = -12472.33189812 kcal/mol ( -540.84089580 eV)
24c24
< Corcore repulsion = 6343.90221386 kcal/mol ( 275.09224292 eV)
> Corcore repulsion = 6343.92470919 kcal/mol ( 275.09321839 eV)
### Maximum absolute error in matching lines = 2.25e-02 at line 23 field 4
### Maximum relative error in matching lines = 3.55e-06 at line 24 field 4
---------------------------------------
possible FAILURE: check ch3f.pm3.go.out.dif
/Applications/Amber11/2010-04-14/amber11/AmberTools/test/sqm/ch3f
24c24
< Electronic energy = -25371.26965143 kcal/mol ( -1100.18080965 eV)
> Electronic energy = -25371.37839156 kcal/mol ( -1100.18552498 eV)
25c25
< Corcore repulsion = 11412.26897811 kcal/mol ( 494.87311817 eV)
> Corcore repulsion = 11412.37771890 kcal/mol ( 494.87783352 eV)
### Maximum absolute error in matching lines = 1.09e-01 at line 25 field 4
### Maximum relative error in matching lines = 9.53e-06 at line 25 field 4
---------------------------------------
Maybe these are some kind of machine rounding error, but the difference seems a bit big for that. Has anyone else seen it?
The failures were in the rism1d tests, which I persuaded to work by applying Jason's patch. But rism1d/spc-nacl then threw a complaint:
[roberts.qtpclnt070 spc]$ less spc-nacl.xvv.dif
22884c22884
< -0.22768338E-10 -0.17071213E-10 -0.11363355E-10 -0.56477011E-11 0.72786318E-13
> -0.22768338E-10 -0.17071214E-10 -0.11363352E-10 -0.56476964E-11 0.72793957E-13
32715c32715
< -0.62459056E-8 0.80495845E-10 0.64089812E-8 0.12736262E-7 0.19059050E-7
> -0.62459004E-8 0.80504293E-10 0.64089803E-8 0.12736268E-7 0.19059046E-7
### Maximum absolute error in matching lines = 8.45e-15 at line 32715 field 2
### Maximum relative error in matching lines = 1.05e-04 at line 22884 field 5
Is the tolerance here set too low?
Ben
On 14/4/2010, at 4:11 p.m., David A. Case wrote:
> Hi everyone:
>
> I've put a new RC up in the usual place:
>
> http://ambermd.org/downloads/AmberTools.14apr10.tar.bz2
> http://ambermd.org/downloads/Amber11.14apr10.tar.bz2
>
> I'm sure there will be some changes before release, but I hope this is last
> one that needs to be tested.
>
> There *are* a number of new test cases (rism1d, pbsa, PIMD), many of which
> were not being run in earlier RC's. So I will be disappointed but not too
> surprised if new problems show up; I hope the old ones are gone.
>
> Scott: I think you should place bug 130 on low priority--there is a simple
> workaround for users, even if some test cases fail.
>
> If you can, please test AmberTools first (before untarring the Amber11 file),
> since that is all that many users will have.
>
> ...thanks....dac
>
>
> _______________________________________________
> AMBER-Developers mailing list
> AMBER-Developers.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber-developers
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Received on Fri Apr 16 2010 - 08:30:02 PDT
