error while running run_EXTORCA.sh after execution of setup_orca_opt.py

[Kalpa08]

Dear developers I was doing the trajectory calculation ( #48 ). In the "2.9.6 Optimizing from Hopping Geometries" of the sharc tutorial I ran setup_orca_opt.py command. After that the said directories and files were created. but while running the run_EXTORCA.sh script I found the following error.

[kalpa@compute geom_9]$ tail orca.log | 16> | 17> | 18> END OF INPUT

                   ****************************
                   * Single Point Calculation *
                   ****************************

Calling otool_external orca_EXT.extinp.tmp ... [file orca_main/run.cpp, line 12331]: ORCA finished with error return - aborting the run [kalpa@compute geom_9]$

---

Run script was: [kalpa@compute geom_9]$ cat run_EXTORCA.sh

!/bin/bash

$-N orca_opt

PRIMARY_DIR=/home/kalpa/CALC/sharc/tutorial2/traj/orca_opt/geom_9/ cd $PRIMARY_DIR

export PATH=$SHARC:$PATH

orca orca.inp > orca.log

[kalpa@compute geom_9]$

[kalpa@compute geom_9]$ echo $SHARC /opt/SOFTWARES/sharc/3.0/sharc-3.0.0/bin [kalpa@compute geom_9]$

Can you please let me know any way that I can overcome from this problem?

[Kalpa08]

Additionally I found this error also:

[kalpa@compute traj]$ $SHARC/orca_External Traceback (most recent call last): File "/opt/SOFTWARES/sharc/3.0/sharc-3.0.0/bin/orca_External", line 699, in script, ext_in, ext_out = sys.argv ValueError: not enough values to unpack (expected 3, got 1) [kalpa@compute traj]$

Please let me know if there is any mistake from my side...

[maisebastian]

From the information that you provide, it is not clear why the ORCA calculation stopped. There should be output from the otool_external program, which should have been called because it is in $PATH. Please make sure that the scripts in $SHARC have executable permissions activated.

Regarding your second error, that is no problem. The orca_External tool is supposed to be called with two command line arguments (input file and output file). Note that with ORCA 5, you are not using orca_External but otool_external, because the ORCA team changed the name of the externally called tool.

[Kalpa08]

Dr Sebastian Thank you very much for your response! For your information I would like to mention the following:

All the scripts in the $SHARC are having executable permissions. I have installed orca 5.0.4 which are in the form of 3 tar.gz file. I extracted all and have put in a single directory named orca in /opt/SOFTWARES/orca/orca_5_0_4 and have set the path of this in the .bashrc file

The lists of files present in the /opt/SOFTWARES/sharc/3.0/sharc-3.0.0/bin, i.e $SHARC are as follow:

[kalpa@compute bin]$ pwd /opt/SOFTWARES/sharc/3.0/sharc-3.0.0/bin [kalpa@compute bin]$ ls ADF_freq.py diagnostics.py old_setup_traj.py setup_orca_opt.py SHARC_LVC.py spectrum.py ADF_input.py diagonalizer.x orca_External setup_single_point.py SHARC_LVC.pyc state_selected.py amber_to_initconds.py excite.py ORCA_freq.py setup_traj.py SHARC_MOLCAS.py tests.py bootstrap.py geo.py populations.py sharc1.x SHARC_MOLPRO.py trajana_essdyn.py create_LVCparam.py laser.x pysharc_lvc.py sharc2.x SHARC_ORCA.py trajana_nma.py crossing.py make_fit.py pysharc_qmout.py SHARC_ADF.py SHARC_RICC2.py transition.py data_collector.py make_fitscript.py QMout_print.py SHARC_Analytical.py sharctraj_to_initconds.py wfoverlap_ascii.x data_converter.x make_gnuscript.py retrieve.sh SHARC_BAGEL.py sharcvars.csh wfoverlap.x data_extractor_NetCDF.x molcas_input.py setup_init.py SHARC_COLUMBUS.py sharcvars.sh wigner.py data_extractor.x molpro_input.py setup_LVCparam.py SHARC_GAUSSIAN.py sharc.x [kalpa@compute bin]$

There is no otool_external script present in the directory but orca_External is present in $SHARC. [kalpa@compute orca_5_0_4]$ locate orca_External /opt/SOFTWARES/sharc/3.0/sharc-3.0.0/bin/orca_External

[kalpa@compute orca_5_0_4]$ locate otool_external # no otool_external found [kalpa@compute orca_5_0_4]$

Regarding the error I found only that much of error from the output files.

If the program is searching for otool_external and its not there in $ORCA as well as $SHARC, how it is supposed to get implemented ... Can you please let me know whether there might be some mistakes from my side

Thanks Regards ~Kalpa

[maisebastian]

I see, sorry. The file was added after v3.0, you can find it here: https://github.com/sharc-md/sharc/blob/main/bin/otool_external. It is a very small variation from orca_External.

[Kalpa08]

Thank you very much. I will rerun the trajectories and the required scripts. Will let you know if it gets successful.

[maisebastian]

Thank you very much for your thorough reports.