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
> >
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
> >
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Received on Fri Aug 26 2016 - 07:30:02 PDT
