Make sure you can run xTB with Orca before trying to use it with sander. The default Orca installation is not sufficient, you need to obtain the xTB executable and copy this into the Orca binary directory. But as Jim mentions this is not related to Amber.
xTB uses a minimal valence basis set, you do not have to specify a basis set in the input file.
All the best,
Andy
—
Dr. Andreas W. Goetz
Associate Research Scientist
San Diego Supercomputer Center
Tel: +1-858-822-4771
Email: agoetz.sdsc.edu
Web: www.awgoetz.de
On Jan 10, 2024, at 8:53 AM, James Kress via AMBER <amber.ambermd.org> wrote:
You probably should discuss this with the ORCA people:
https://urldefense.com/v3/__https://orcaforum.kofo.mpg.de/index.php__;!!Mih3wA!A-EuI9htjo9J8uHu_NBUgHtRe26ABn0Yld12o9efNvhYdUq9FKDo3rC5H1RMwZWr58F6vGoGbTbKXg$
Jim Kress
-----Original Message-----
From: Kriti Shukla via AMBER <amber.ambermd.org<mailto:amber.ambermd.org>>
Sent: Wednesday, January 10, 2024 4:44 AM
To: David A Case <dacase1.gmail.com<mailto:dacase1.gmail.com>>; amber.ambermd.org<mailto: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 Fri Jan 12 2024 - 16:00:01 PST
