Hi!
I got the failures with the original distribution.
(and I also got the same failures with my modified version)
Bence
On Mon, Aug 29, 2016 at 7:09 PM, Hai Nguyen <nhai.qn.gmail.com> wrote:
> 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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Received on Tue Aug 30 2016 - 08:00:04 PDT
