�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.
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�
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
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�
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
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�
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
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�
I am looking forward to getting your reply.
�
Cheers,
�
Acoot��
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Received on Sat Apr 14 2012 - 09:00:03 PDT
