Re: [AMBER] Checking AmberTools16 installation

From: Hai Nguyen <>
Date: Thu, 25 Aug 2016 15:45:01 -0400


per pytraj issue:

Did you install it somewhere else too?

Can you try

| grep cpptraj

to see which 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


On Thu, Aug 25, 2016 at 2:53 PM, Bence Hégely <> 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 Thu Aug 25 2016 - 13:00:02 PDT
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