On Tue, Oct 14, 2008, john smith wrote:
>
> I am currently using Amber on my Intel Pentium IV with 1GB RAM with RedHat
> Linux EL4.
> I have compiled AmberaTools with gcc, and Amber serial version with intel
> fortran compiler (ifort).
> However, when i run the AmberTools test, i get many Possible FAILURE's for
> antechamber.
> The entries in TEST_FAILURES.diff are
>
> possible FAILURE: check ash.mol2.dif
>
> /opt/amber10/test/antechamber/ash
>
> 8c8
>
> < 2 CH3 2.0000 2.0900 0. c3 1 ACE -0.172000
>
> > 2 CH3 2.0000 2.0900 0. c3 1 ACE -0.172600
>
...etc
These all look like very small changes in charges (less than 0.01 electron),
which are expected differences between compilers.
The am1-bcc scheme first minimizes the geometry, then computes charges.
Slight differences in when the minimization terminates can lead to slight
differences in the final charges.
...dac
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Received on Fri Oct 17 2008 - 05:07:17 PDT
