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sharc-md / sharc

The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.
https://www.sharc-md.org
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Assistance Required: Error During LVC Parametrization for SHARC Dynamics of Perylenediimide Derivative #156

Open lukhman9020 opened 1 week ago

lukhman9020 commented 1 week ago

Dear Sir, I am trying LVC parametrization for SHARC dynamics for a perylenediimide derivative. I successfully generated the DSPL_RESULTS directory. However, when I run the DSPL_000_eq directory, I encountered an error.

qm.errr file " Traceback (most recent call last): File "/home/mhgroup1/kumar/sharc/bin/SHARC_ORCA.py", line 2909, in run_calc err = runORCA(WORKDIR, QMin['orcadir'], strip) File "/home/mhgroup1/kumar/sharc/bin/SHARC_ORCA.py", line 3306, in runORCA stripWORKDIR(WORKDIR) File "/home/mhgroup1/kumar/sharc/bin/SHARC_ORCA.py", line 3313, in stripWORKDIR ls = os.listdir(WORKDIR) OSError: [Errno 5] Input/output error: '/home/mhgroup1/PKLu/amino-pdi/sharc/cam-b3lyp-def2tzvp/scra/DSPL_RESULTS/DSPL_000_eq/master_1' multiprocessing.pool.RemoteTraceback: """ Traceback (most recent call last): File "/usr/lib64/python3.6/multiprocessing/pool.py", line 119, in worker result = (True, func(*args, **kwds)) File "/home/mhgroup1/kumar/sharc/bin/SHARC_ORCA.py", line 2915, in run_calc raise problem File "/home/mhgroup1/kumar/sharc/bin/SHARC_ORCA.py", line 2909, in run_calc err = runORCA(WORKDIR, QMin['orcadir'], strip) File "/home/mhgroup1/kumar/sharc/bin/SHARC_ORCA.py", line 3306, in runORCA stripWORKDIR(WORKDIR) File "/home/mhgroup1/kumar/sharc/bin/SHARC_ORCA.py", line 3313, in stripWORKDIR ls = os.listdir(WORKDIR) OSError: [Errno 5] Input/output error: '/home/mhgroup1/PKLu/amino-pdi/sharc/cam-b3lyp-def2tzvp/scra/DSPL_RESULTS/DSPL_000_eq/master_1' """

The above exception was the direct cause of the following exception:

Traceback (most recent call last): File "/home/mhgroup1/kumar/sharc/bin/SHARC_ORCA.py", line 5395, in main() File "/home/mhgroup1/kumar/sharc/bin/SHARC_ORCA.py", line 5359, in main errorcodes = runjobs(schedule, QMin) File "/home/mhgroup1/kumar/sharc/bin/SHARC_ORCA.py", line 2862, in runjobs errorcodes[i] = errorcodes[i].get() File "/usr/lib64/python3.6/multiprocessing/pool.py", line 644, in get raise self._value OSError: [Errno 5] Input/output error: '/home/mhgroup1/PKLu/amino-pdi/sharc/cam-b3lyp-def2tzvp/scra/DSPL_RESULTS/DSPL_000_eq/master_1' " orca.err

" [file orca_tools/qcmat1.cpp, line 124]: Failed to read data of OrcaObject (read 2098173 items of 14853316)!

[file orca_tools/qcmsg.cpp, line 465]: .... aborting the run "

orca.log file

" ORCA finished by error termination in SCF gradient Calling Command: /opt/apps/orca/5.0.4/orca_scfgrad ORCA.scfgrad.inp [file orca_tools/qcmsg.cpp, line 465]: .... aborting the run

"

I am using a single core for running this calculation. Could you please help me solve this error?

Best regards, LUKHMANUL HAKEEM K.

maisebastian commented 1 week ago

This looks like an ORCA error. You should check the ORCA log file. Maybe the SCF did not converge, or something else was wrong. You can also take the ORCA.log file and report it at the ORCA forum, because I do not know what the Failed to read data of OrcaObject (read 2098173 items of 14853316)! error could mean...

lukhman9020 commented 1 week ago

This looks like an ORCA error. You should check the ORCA log file. Maybe the SCF did not converge, or something else was wrong. You can also take the ORCA.log file and report it at the ORCA forum, because I do not know what the Failed to read data of OrcaObject (read 2098173 items of 14853316)! error could mean...

Dear Sir, I hope this email finds you well. Thank you for your previous response. Upon further inspection of the ORCA log file, I encountered an error termination message as follows: " ORCA finished by error termination in SCF gradient Calling Command: /opt/apps/orca/5.0.4/orca_scfgrad ORCA.scfgrad.inp [file orca_tools/qcmsg.cpp, line 465]: .... aborting the run " I plan to also seek guidance from the ORCA forum, but I wanted to kindly ask if you are aware of the reason for this error and could offer any advice on how to resolve it. I would greatly appreciate your help.

Best regards, LUKHMANUL HAKEEM K.

maisebastian commented 1 week ago

Based on that error message (which you already mentioned in the previous message), I do not have an idea what the error is. You will have to check the rest of the file, to see whether all parts of the computation were done correctly. Right now it looks like it is not a SHARC issue.

lukhman9020 commented 1 week ago

Based on that error message (which you already mentioned in the previous message), I do not have an idea what the error is. You will have to check the rest of the file, to see whether all parts of the computation were done correctly. Right now it looks like it is not a SHARC issue.

Dear Sir, Thank you very much for your prompt response and guidance. I will check the rest of the ORCA log file to identify if all parts of the computation were performed correctly, as you suggested.

Best regards, LUKHMANUL HAKEEM K.

lukhman9020 commented 5 days ago

Dear Sir, I wanted to inform you that I was able to resolve the issue. The problem arose because I had not included the RI-J auxiliary basis set in the ORCA input file. After correcting this, the process LVC Parametrization for SHARC Dynamics worked smoothly.

Best regards, LUKHMANUL HAKEEM K.