These kinds of "failures" are fully covered in the archives
of this email list.
On Apr 14, 2012, at 10:42 AM, Acoot Brett wrote:
>
> Dear All,
>
> Ambertools 12 just installed and tested.
>
> What is Rb.out? It gives the following difference, what is the reason? Which Ambertools 12 function cannot be used.
> possible FAILURE: check Rb.out.5.dif
> /cygdrive/d/AMBER12/amber12/AmberTools/test/sas2test
> 143c143
> < Norm of the constant vector: 117.0249163438
>> Norm of the constant vector: 117.2479415082
> 144c144
> < Norm of the residual vector: 0.0008971380771
>> Norm of the residual vector: 0.0010436371770
> 145c145
> < Convergence achieved : 7.6662142139444233E-6
>> Convergence achieved : 8.9011130052131040E-6
> 147c147
> < Etot = -92.3491 EKtot = 0. EPtot = 0.
>> Etot = -90.9752 EKtot = 0. EPtot = 0.
>
>
> IM.out.5 failure as following. Which function could be influenced?
> 144c144
> < Norm of the residual vector: 0.0008971380771
>> Norm of the residual vector: 0.0010436371770
> 145c145
> < Convergence achieved : 7.6662142139444233E-6
>> Convergence achieved : 8.9011130052131040E-6
>
>
>
> What is meoh_nh3.pm6-dh+.go.out? The difference file is as following. Which function could be influenced? 30c30
> < H-bond energy = -2.64230609 kcal/mol ( -0.11457899 eV)
>> H-bond energy = -2.65582375 kcal/mol ( -0.11516516 eV)
> ### Maximum absolute error in matching lines = 1.35e-02 at line 30 field 4
> ### Maximum relative error in matching lines = 5.12e-03 at line 30 field 4
>
>
> How about the following check prog_out.txt.diff? Which function could be influenced?37,38c37,38
> < | OPTION STORAGE = 408 bytes |
> < | PRMTOP STORAGE = 3313 bytes |
> ---
>> | OPTION STORAGE = 368 bytes |
>> | PRMTOP STORAGE = 3201 bytes |
> 40c40
> < | TOTAL ESTIMATED MEMORY USAGE = 5161 bytes |
> ---
>> | TOTAL ESTIMATED MEMORY USAGE = 5009 bytes
>
>
> I am looking forward to getting your reply.
>
> Cheers,
>
> Acoot
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--
M. L. Dodson
Business email: activesitedynamics-at-gmail-dot-com
Personal email: mldodson-at-comcast-dot-net
Gmail: mlesterdodson-at-gmail-dot-com
Phone: eight_three_two-five_63-386_one
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Received on Sat Apr 14 2012 - 09:00:05 PDT
