Hello.
Thanks every ody for your answers. Whe haver solve the failed test
updating amber-tools to version 18 (yes, basic mistake).
And the original problem (the different results) seems it's due a human
error.
Again, thank you very much.
Bye.
El lun, 17-09-2018 a las 10:25 +0200, Asier Zorrilla escribió:
> Hello David, thank you for your fast answer.
>
> Yes we have do make.test and we obtain:
>
> 3 file comparisons failed
> 1 tests experienced errors
>
> Is this an error?, there is any way to correct this?
>
> Bests.
>
>
>
>
> El vie, 14-09-2018 a las 08:53 -0400, David A Case escribió:
> > On Fri, Sep 14, 2018, Asier Zorrilla wrote:
> > >
> > > Our users have test a data set with Amber (same version Amber and
> > > Amber_tools) in two machines but they obtain two diferent
> > > results.
> > >
> > > - There is any way (beyond benchmark test) to verify that the
> > > installation is ok and that the obtained values are fiable?
> >
> > You should run "make test" in the $AMBERHOME directory (if you have
> > not
> > already done so). This tests correctness of the installation in
> > ways
> > that the benchmarks do no.
> >
> > >
> > > - Tested two systems have a GPU, both of them certified by you
> > > (GTX
> > > 1080 and GTX TITAN), is posible that the diferent results can be
> > > explained with this?
> >
> > We would need to know whether the "different results" only show up
> > on
> > GPU runs, or on other types of tests. If you are running the
> > (default)
> > pmemd.cuda (which uses the SPFP precision model), then it is likely
> > that
> > GTX 1080 and GTX Titan will give different results.) More details
> > are
> > available here:
> >
> > http://ambermd.org/GPULogistics.php#Accuracy
> >
> > ....dac
Center of Excellence Severo Ochoa (2017-2021)
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Received on Fri Sep 21 2018 - 05:30:03 PDT
