[27762] in Athena Bugs
Debathena: orca-chem
daemon@ATHENA.MIT.EDU (gilhula@mit.edu)
Mon Mar 2 18:35:52 2020
Message-ID: <202003022335.022NZXZb028628@outgoing.mit.edu>
From: gilhula@mit.edu
Date: Mon, 02 Mar 2020 18:35:33 -0500
To: <bugs@mit.edu>
MIME-Version: 1.0
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Errors-To: bugs-bounces@mit.edu
System name: ten-thousand-dollar-bill
Type: x86_64
Display type: VMware SVGA II Adapter
Shell: /bin/athena/bash
Window manager: unknown
Desktop session: unknown
1) What were you trying to do?
Use ORCAi with 4 processors to generate NBO files.
2) What happened?
Job failed and produced many errors when using %pals nprocs 4 end in the .inp file. Could only get job to run using 1 processor which is very slow. After partial completion of ORCA job, received error:
NBRECVM: error reading from socket: Connection reset by peer
3) What should have happened?
ORCA should have run using 4 processors and should have produced NBO files, especially FILE.47
4) Does this problem happen only on this workstation, or other workstations?
Other workstations do not work either
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)
web-cert.mit.edu/orca-chem_v4.0/README.athena
