Orca 5.0/4.2 supporting problem

[NUSCondy]

Hi, I am trying to run ARC with Orca 5.0/4.2, but both failed, also failed when I manually run it with the input file. I am not sure if it is a version problem or syntax error in the ARC. I have attached the input file and log file. input.in.txt input.log.txt

[mefuller]

also failed when I manually run it with the input file.

Do you mean that these input files produced failures when run with ORCA outside of ARC?

[NUSCondy]

Yes. Use orca input.in -> input.log

[mefuller]

ok, so the input files were automatically generated by ARC? Did you provide the keywords DEF2TZVP and NRSCF?

[NUSCondy]

Hi, I did not put NRSCF. It is automatically generated. I try to set sp level like this: sp_level = {'method': 'dlpno-ccsd(T)', 'basis': 'def2tzvp'} However, the sp calculation failed. I try to manually run it with orca, also failed, with the following error: INPUT ERROR UNRECOGNIZED OR DUPLICATED KEYWORD(S) IN SIMPLE INPUT LINE NRSCF

[alongd]

This is the error message I see:

                             INPUT ERROR
        UNRECOGNIZED OR DUPLICATED KEYWORD(S) IN SIMPLE INPUT LINE
          DEF2TZVP    NRSCF   

Since DEF2TZVP is also there, please check that this is the way to define that basis set in Orca.

[NUSCondy]

Hi. FYI, I have checked some input files in the orca manual. It seems that it does not set the method/basis set as ARC does. That's why it failed.

[alongd]

OK, please suggest a corrected input file that works in Orca, and we'll consider improving the ARC input file generator accordingly

[mefuller]

I can also take a look and work on this issue - I have a bit of experience with Orca

[NUSCondy]

Hi @alongd @mefuller , I have attached an input file that could be run on both orca 4.2/5.0. It is calculating ethane but I fail to calculate butane using the same settings because of the geometry difference. I don't know what that is. And it seems that some settings generated by ARC could not be supported anymore in Orca and recognized as unknown labels input.txt.

@mefuller You can help to include some other options if you are familiar with Orca.

[mefuller]

This is the error message I see:

                             INPUT ERROR
        UNRECOGNIZED OR DUPLICATED KEYWORD(S) IN SIMPLE INPUT LINE
          DEF2TZVP    NRSCF   

Since DEF2TZVP is also there, please check that this is the way to define that basis set in Orca.

@NUSCondy I just checked the basis set (see https://sites.google.com/site/orcainputlibrary/basis-sets) and it as to be given as def2-tzvp

@alongd As NRSCF is (supposed to be) an option for cases where there are convergence difficulties with the standard methods, maybe we drop it from ARC as a default? I can't figure out right away why we're getting errors presently, but it may be the new version 5 of Orca. I've generally been able to resolve my convergence issues with TightSCF and SlowConv (e.g. ! DLPNO-CCSD(T)-F12 cc-pVTZ-F12 cc-pVTZ/C cc-pVTZ-F12-CABS TightSCF SlowConv for my SPE calculations)

[alongd]

@mefuller, Does it fail with NRSCF on?

@oscarwumit, could you jump in and comment about the necessity of the NRSCF keyword in Orca input files by default?

[mefuller]

Yes, the NRSCF is getting consistently bounced as an unrecognized or duplicate keyword (as are its options in the %scf section), so the calculation simply will not start if NRSCF is included presently.

[NUSCondy]

Hi, FYI, orca runs normally with the above settings.

[mefuller]

Weird - I just did a clean setup of the latest shared libraries version and I can't use NRSCF

Hi, FYI, orca runs normally with the above settings.

@NUSCondy Which settings are those?

[NUSCondy]

@mefuller Sorry, I didn't make it clear. I use the settings you specified above: ! DLPNO-CCSD(T)-F12 cc-pVTZ-F12 cc-pVTZ/C cc-pVTZ-F12-CABS TightSCF SlowConv to run case for Butane and Hydrogen. I also have a problem running NRSCF. It may be a setting for an older version orca.

[mefuller]

@NUScondy looks like this is actually just a very simple issue of baking in some options to the submission template that don't need to be there. Try using the modification in my branch at https://github.com/ReactionMechanismGenerator/ARC/tree/orca5_test (only ARC/arc/settings/input.py has been modified) and see how that goes for you

[NUSCondy]

Hi @mefuller , I have tried this branch. But before it runs orca job, the following errors show up: Running job opt_a10 for ethane **Traceback (most recent call last): File "/mnt/d/wsl/ARC/arc/job/ssh.py", line 196, in download_file localpath=local_file_path) File "/home/zhuqiren/anaconda3/envs/arc_env/lib/python3.7/site-packages/paramiko/sftp_client.py", line 802, in get size = self.getfo(remotepath, fl, callback) File "/home/zhuqiren/anaconda3/envs/arc_env/lib/python3.7/site-packages/paramiko/sftp_client.py", line 778, in getfo file_size = self.stat(remotepath).st_size File "/home/zhuqiren/anaconda3/envs/arc_env/lib/python3.7/site-packages/paramiko/sftp_client.py", line 493, in stat t, msg = self._request(CMD_STAT, path) File "/home/zhuqiren/anaconda3/envs/arc_env/lib/python3.7/site-packages/paramiko/sftp_client.py", line 813, in _request return self._read_response(num) File "/home/zhuqiren/anaconda3/envs/arc_env/lib/python3.7/site-packages/paramiko/sftp_client.py", line 865, in _read_response self._convert_status(msg) File "/home/zhuqiren/anaconda3/envs/arc_env/lib/python3.7/site-packages/paramiko/sftp_client.py", line 894, in _convert_status raise IOError(errno.ENOENT, text) FileNotFoundError: [Errno 2] No such file

During handling of the above exception, another exception occurred:

Traceback (most recent call last): File "/mnt/d/wsl/ARC/ARC.py", line 69, in main() File "/mnt/d/wsl/ARC/ARC.py", line 65, in main arc_object.execute() File "/mnt/d/wsl/ARC/arc/main.py", line 569, in execute fine_only=self.fine_only, File "/mnt/d/wsl/ARC/arc/scheduler.py", line 467, in init self.schedule_jobs() File "/mnt/d/wsl/ARC/arc/scheduler.py", line 534, in schedule_jobs successful_server_termination = self.end_job(job=job, label=label, job_name=job_name) File "/mnt/d/wsl/ARC/arc/scheduler.py", line 793, in end_job job.determine_job_status() # also downloads output file File "/mnt/d/wsl/ARC/arc/job/job.py", line 1322, in determine_job_status self._check_job_ess_status() # populates self.job_status[1], and downloads the output file File "/mnt/d/wsl/ARC/arc/job/job.py", line 1416, in _check_job_ess_status self._download_output_file() # also downloads the check file and orbital file if exist File "/mnt/d/wsl/ARC/arc/job/job.py", line 1228, in _download_output_file ssh.download_file(remote_file_path=remote_check_file_path, local_file_path=self.local_path_to_check_file) File "/mnt/d/wsl/ARC/arc/job/ssh.py", line 200, in download_file raise ServerError(f'Could not download file {remote_file_path} from {self.server}. ') arc.exceptions.ServerError: Could not download file runs/ARC_Projects/Ethane/ethane/opt_a10/check.chk from hpcqr.**