[ase-users] Using ORCA in ASE

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Nancy, try to add mpiexec in your ASE_ORCA_COMMAND.
Something like this:
export ASE_ORCA_COMMAND=“/lib64/openmpi/bin/mpiexec -n 4 /opt/orca/bin/orca
PREFIX.inp > PREFIX.out”,

On Tue, 30 Jun 2020 at 18:15, Ask Hjorth Larsen via ase-users <
ase-users at listserv.fysik.dtu.dk> wrote:

> Dear Nancy,
>
> Please reply-to-list always (re-added the list)
>
> Am Di., 30. Juni 2020 um 10:56 Uhr schrieb nancy <zhw941018 at hotmail.com>:
> >
> > Dear Ask
> >
> > The Orca is already in my group’s cluster and I know the path to Orca. I
> tried
> > export ASE_ORCA_COMMAND=“/path-to-orca/orca PREFIX.inp > PREFIX.out”,
> > It does not work and I got the error:
> > /path-to-orca/orca_gtoint_mpi: error while loading shared libraries:
> libmpi.so.40: cannot open shared object file: No such file or directory
> > How can I fix it?
>
> This is an issue with Orca.  You need to first make Orca work, then
> make ASE work with Orca.
>
> Best regards
> Ask
>
> >
> > Many thanks
> >
> > Nancy
> >
> > 2020年6月30日 上午12:30，Ask Hjorth Larsen <asklarsen at gmail.com> 写道：
> >
> > Dear Nancy,
> >
> > Am Mo., 29. Juni 2020 um 23:31 Uhr schrieb nancy via ase-users
> > <ase-users at listserv.fysik.dtu.dk>:
> >
> >
> > Hi
> >
> > I have very stupid question. If I want to use calculator ORCA in ASE,
> what is the way to obtain the ORCA. Could I obtain ORCA by obtaining the
> package from conda?
> >
> >
> > You obtain Orca in whichever way one obtains Orca normally.
> >
> > Then you configure the ASE Orca calculator according to how it was
> > installed.  Since we didn't get so far as to release the new ASE
> > version yet, you need the development version.  You can find the
> > dev-version documentation for the Orca calculator at
> >
> https://wiki.fysik.dtu.dk/ase/dev/ase/calculators/orca.html?highlight=orca#module-ase.calculators.orca
> >
> > Best regards
> > Ask
> >
> >
> > Thank you for your help
> >
> > Best wishes
> >
> > Nancy
> > _______________________________________________
> > ase-users mailing list
> > ase-users at listserv.fysik.dtu.dk
> > https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
> >
> >
>
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