You probably should discuss this with the ORCA people:
https://orcaforum.kofo.mpg.de/index.php
Jim Kress
-----Original Message-----
From: Kriti Shukla via AMBER <amber.ambermd.org>
Sent: Wednesday, January 10, 2024 4:44 AM
To: David A Case <dacase1.gmail.com>; amber.ambermd.org
Subject: Re: [AMBER] Running Error Amber/ORCA
I did try the serial run with method xTB and basis 6-31g it was giving an error, as mentioned before. But when I changed the method to blyp and the basis set 6-31g, it ran normally. Also, with default basis set, xTB was not running properly This error is from the serial run--
f
*ile orca_main/mainchk.cpp, line 5082]: Error (ORCA_MAIN): ... aborting the run[file orca_main/mainchk.cpp, line 5082]: Error (ORCA_MAIN): ... aborting the run[file orca_main/mainchk.cpp, line 5082]: Error (ORCA_MAIN): ...
aborting the run[file orca_main/mainchk.cpp, line 5082]: Error (ORCA_MAIN):
... aborting the run[file orca_main/mainchk.cpp, line 5082]: Error
(ORCA_MAIN): ... aborting the run[file orca_main/mainchk.cpp, line 5082]:
Error (ORCA_MAIN): ... aborting the runAt line 553 of file
/home/srabani/Downloads/amber22_src/AmberTools/src/sander/qm2_extern_orc_module.F90
(unit = 351, file = 'orc_job.pcgrad')Fortran runtime error: End of file*
kriti
On Tue, Jan 9, 2024 at 9:02 PM David A Case <dacase1.gmail.com> wrote:
> On Tue, Jan 09, 2024, Kriti Shukla via AMBER wrote:
>
> > I am trying to do QM/MM calculation using orca
> > in
> >
> >In jobfile I loaded orca module version apps/orca/5.0.1 and getting
> >slurm output
> >*/home/apps/orca/orca_5_0_1_linux_x86-64_shared_openmpi411/orca:
> >error while loading shared libraries: liborca_tools_5_0_1.so.5:
> >cannot open shared object file: No such file or directory*
>
> This looks like an ORCA problem. It may need you to load some
> addtional module. Try running a simple ORCA job by hand, and see if
> you get the same sort of output message.
>
> Then do this:
>
> ldd /home/apps/orca/orca_5_0_1_linux_x86-64_shared_openmpi411/orca
>
> That should tell you what shared library is missing.
>
> ...dac
>
>
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Received on Wed Jan 10 2024 - 09:00:02 PST
