On 16/4/2010, at 11:28 a.m., Ben Roberts wrote:
> Hi all,
>
> On my Mac (Snow Leopard 10.6.2, Intel compilers 11.1.084), I get this now:
>
Following on from my earlier email, with the Amber serial test, I get:
421 file comparisons passed
2 file comparisons failed
0 tests experienced errors
[roberts.qtpclnt070 test]$ less logs/test_amber_serial/2010-04-16_14-20-49.diff
possible FAILURE: check mdout.pbsa_decpw.dif
/Applications/Amber11/2010-04-14/amber11/test/sander_pbsa_decpw
4236c4236
< Norm of the residual vector: 7.8405479187964859
> Norm of the residual vector: 7.83810820247087
4237c4237
< Convergence achieved : 9.80389426882965305E-4
> Convergence achieved : 9.800843624773914E-4
4318c4318
< Norm of the residual vector: 6.2891993383991771
> Norm of the residual vector: 6.28897166246199
4319c4319
< Convergence achieved : 9.20650094614757614E-4
> Convergence achieved : 9.206167660681756E-4
### Maximum absolute error in matching lines = 2.44e-03 at line 4236 field 6
### Maximum relative error in matching lines = 3.11e-04 at line 4236 field 6
Again, this seems to be precision-related?
---------------------------------------
possible FAILURE: check mdout.tip5p.dif
/Applications/Amber11/2010-04-14/amber11/test/tip5p
259,260d258
< EKCMT = 0.237 VIRIAL = 15.560 VOLUME = 0.000
< Density = 0.
---------------------------------------
The TIP5P error, discussed previously. Nothing to see here, I guess...
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Received on Fri Apr 16 2010 - 15:00:03 PDT
