Configured with ./configure intel, compilation was fine (with several
warnings).
Compilers/libs: icc/ifort 10.1, MKL 10.0.1.014.
CPU: Intel(R) Core(TM)2 Quad CPU Q6600 . 2.40GHz
Kernel: Linux 2.6.18-128.1.14.el5 #1 SMP Mon Jun 1 15:52:58 EDT 2009 x86_64
x86_64 x86_64 GNU/Linux
Test Results:
/home/droe/Amber/AmberTools.07oct09/amber11/test/antechamber/ash
possible FAILURE: check ash.mol2.dif
/home/droe/Amber/AmberTools.07oct09/amber11/test/antechamber/sustiva
possible FAILURE: check sustiva.mol2.dif
/home/droe/Amber/AmberTools.07oct09/amber11/test/antechamber/guanine_amber
possible FAILURE: check DGN.mol2.dif
/home/droe/Amber/AmberTools.07oct09/amber11/test/ambpdb_first_rna
possible FAILURE: check first.pdb.dif
The errors in the ambpdb test are just from rounding (.001) - however the
errors in the first three (all antechamber) are slightly more significant.
possible FAILURE: check ash.mol2.dif
### Maximum absolute error in matching lines = 1.51e-02 at line 15 field 9
### Maximum relative error in matching lines = 4.11e-01 at line 15 field 9
possible FAILURE: check sustiva.mol2.dif
### Maximum absolute error in matching lines = 2.00e-03 at line 11 field 9
### Maximum relative error in matching lines = 1.92e-02 at line 7 field 9
possible FAILURE: check DGN.mol2.dif
### Maximum absolute error in matching lines = 3.70e-02 at line 11 field 9
### Maximum relative error in matching lines = 9.32e-01 at line 11 field 9
I'm unsure whether these are "acceptable errors" or not. All other tests
pass. Full TEST_FAILURES.diff attached.
-Dan
On Wed, Oct 7, 2009 at 4:41 PM, case <case.biomaps.rutgers.edu> wrote:
> Hi everyone:
>
> I have placed the third candidate tarball here:
>
> http://ambermd.org/downloads/AmberTools.07oct09.tar.bz2
>
> Please test as usual. Note that the biggest effort needed now is on the
> Users' Manual, not the code....
>
> ...thx...dac
>
>
> _______________________________________________
> AMBER-Developers mailing list
> AMBER-Developers.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber-developers
>
--
-Dan
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Received on Thu Oct 08 2009 - 07:30:02 PDT
