Re: [AMBER] Amber/ Orca problem

From: David A Case <>
Date: Tue, 9 Sep 2014 08:14:18 -0400

On Tue, Sep 09, 2014, Aixiao Li wrote:
> We have the Amber14 installed that fixes problems with QM/MM
> calculations with Orca, however I was not able to get it run Orca in
> parallel, when I set the num_threads larger than 1, Orca doesn't work.
> Could someone give me some advice?

Make sure that "pure" orca is working in parallel on your machine. In
particular, the correct "mpirun" (probably from openmpi-1.6.5) needs to be in
your path, and all the correct libraries in your LD_LIBRARY_PATH.

Be sure to look in the orca output files for error messages.


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Received on Tue Sep 09 2014 - 05:30:02 PDT
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