On Fri, Apr 16, 2010 at 05:51:43PM -0400, Ben Roberts wrote:
> On 16/4/2010, at 11:28 a.m., Ben Roberts wrote:
> > On my Mac (Snow Leopard 10.6.2, Intel compilers 11.1.084), I get this now:
> [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?
Hi Ben,
This can be solved (not actual solution, since those data
shouldn't be printed out anyway) by my patch on Wednesday
for sander_pbsa_dec*, just for your information.
Regards,
--
Mengjuei Hsieh, Luo Research Group, Molecular Biology & Biochemistry,
University of California Irvine.
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Received on Fri Apr 16 2010 - 18:30:02 PDT
