[27701] in Athena Bugs
Re: Debathena: qchem
daemon@ATHENA.MIT.EDU (Benjamin Kaduk)
Fri Sep 11 01:43:00 2015
Date: Fri, 11 Sep 2015 01:42:52 -0400 (EDT)
From: Benjamin Kaduk <kaduk@mit.edu>
To: fanhe@mit.edu
In-Reply-To: <201509081822.t88IMQ79028924@outgoing.mit.edu>
Message-ID: <alpine.GSO.1.10.1509110129240.26829@multics.mit.edu>
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Cc: bugs@mit.edu
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On Tue, 8 Sep 2015, fanhe@mit.edu wrote:
> System name: ubuntu
> Type: x86_64
> Display type: VMware SVGA II Adapter
>
> Shell: /bin/athena/bash
> Window manager: unknown
> Desktop session: ubuntu
>
> 1) What were you trying to do?
> I am trying to run qchem and iqmol on the debathena package which is installed on my virtue machine ubuntu 14.04.
>
> 2) What happened?
> After I "setup qchem" and try to run a calculation by typing: "qchem
> propane.in propane.out" The program always failed to run and gave me the
> error message in the output files saying: "license checl failed for the
> 0th node ubuntu sid0C29CE015A" and then aborted the job.
>
> Also, when I type iqmol,the error meaage is : error while loading shared
> libraries: libopenbabel.so.4: cannot open shared object file: NO such
> file or directory.
>
> 3) What should have happened?
> qchem propane.in propane.out & should run and finish successfully after a few seconds on an athena workstation.
> iqmol GUI should open after type in "iqmol" in the qchem command line window.
>
>
> 4) Does this problem happen only on this workstation, or other workstations?
> I tried to run qchem and iqmol on other athena workstations, they all worked well.
>
> 5) If you were following instructions, please include the URL or a
> description of the documentation:
> (e.g. a "problem set for 18.03" or http://ist.mit.edu)
> I wonder whether I lack the lockers of these softwares, such that I could not run them correctly on my own debathena. Could you give me further instruction on how to obtain the lockers of these softwares?
>
> Also, Bob in the IST service center has been helping me with this
> problem and created a ticket for my case: 3389525. If necessasry, could
> you please contact him or myself for more information. Thank you very
> much!
Hello,
The readme file for qchem on athena is available at
https://web.mit.edu/qchem_v4.2.2/README.athena ; it notes that the license
is based on IP address ranges, and also that IQmol will not run remotely
(which I suspect you already knew, based on the content of the ticket you
mentioned).
Regarding the qchem license issue, can you please show the output of "ip
addr" from the machine where qchem fails?
Regarding iqmol, the cluster machines have quite a bit of additional
software installed that provides libraries used by locker software; this
extra software is not installed by default on non-cluster installations.
We could try to track down just the packages needed by iqmol (for example,
the libopenbabel.so.4 file is provided by the "libopenbabel4" package, and
can be installed with "sudo apt-get install libopenbabel4"), but that
might (or might not) require a lot of back-and-forth debugging. If you
have a lot of extra disk space on your computer, you could just install
the "debathena-extra-software" package that is used by the cluster
machines instead of trying to track down just the needed packages.
Hopefully that helps.
-Ben Kaduk
P.S. Yes, I am the B. Kaduk in the qchem author list -- I implemented the
CDFT-CI feature when I was a grad student in the Van Voorhis lab.
