Hi,
so did you get the failure (1st post) with original distribution or with
your change?
Hai
On Fri, Aug 26, 2016 at 10:19 AM, Bence Hégely <hoemberr.gmail.com> wrote:
> Thank you for your reply!
> The libcpptraj.so is only linked to the $AMBERHOME/lib/libcpptraj.so,
> however, I installed other Amber versions earlier as well. Can these
> versions interfere somehow?
>
> On ignoring the job fails: i didn't mention in my previous letter that I
> made some modifications to the QM/MM, so my aim is to be 100% sure that i
> didn't mess up the original code. The first step of this process is to test
> the unmodified version.
>
> Bence
>
> On Thu, Aug 25, 2016 at 9:45 PM, Hai Nguyen <nhai.qn.gmail.com> wrote:
>
> > Hi,
> >
> > per pytraj issue:
> >
> > Did you install it somewhere else too?
> >
> > Can you try
> >
> > ldd
> > /export/home/hegely/Programz/amber16/lib/python2.7/site-
> > packages/pytraj/cpp_options.so
> > | grep cpptraj
> >
> > to see which libcpptraj.so library that pytraj linked to. If that library
> > is not in $AMBERHOM/lib, you might want to remove the old installed.
> >
> > PS: Otherwise you can ignore pytraj (binding to cpptraj) if you don't
> want
> > to use cpptraj Python interface. It does not affect your QM job.
> >
> > Per other issues, I will let others to give comments. Cheers
> >
> > Hai
> >
> > On Thu, Aug 25, 2016 at 2:53 PM, Bence Hégely <hoemberr.gmail.com>
> wrote:
> >
> > > Dear Amber users and developers,
> > >
> > > Apparently, I successfully installed AmberTool16, however, i wanted to
> > > check my installation by doing the test jobs with the "make test"
> command
> > > and I got the the following results:
> > >
> > > 1864 file comparisons passed
> > > 8 file comparisons failed
> > > 3 tests experienced errors
> > >
> > > The manual says that a failed test job does not necessary mean that the
> > > installed Amber version is wrong due to the differences in the
> > > implementation of arithmetic operations, however, it also states that
> the
> > > reported integers, and the results of the 1st step should be
> identical. I
> > > checked the failed test jobs and it seems to me that reported integers
> > are
> > > not the same and also the real numbers are not only differ in their
> last
> > > digit. The possible job fails can be traced back to the leap and
> > > antechamber programs and the errors apparent in Python LES API, C LES
> > API,
> > > and pytraj. tests but I don't know if I can "live" with these errors
> if I
> > > want to do some QM/MM calculations, so I would like to ask for some
> help.
> > >
> > > I don't really know how you can reproduce these results of mine, but I
> > > attached some program specifications and the summary of my results.
> > >
> > > Any suggestion would be greatly appreciated.
> > >
> > > Sincerely yours,
> > > Bence Hégely
> > >
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> > > AMBER.ambermd.org
> > > http://lists.ambermd.org/mailman/listinfo/amber
> > >
> > >
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> >
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Received on Mon Aug 29 2016 - 10:30:03 PDT
