can not run orca

[wxyhgk]

I have loaded the openmpi and orca environment variables,but can not run orca

[RaphaelRobidas]

I assume this is using a remote server using submission through SLURM. For ORCA, you will need to define the EBROOTORCA variable which corresponds to the ORCA folder (probably /home/wxyhgk/calcus/calcus-orca in your case). This is because ORCA needs to be called with its full path when running with more than one process.

Let me know if that fixes it!

[wxyhgk]

As you said, I calculated by remote. ORCA has been installed in the calcus directory of my remote server, and my environment variable here is also in the calcus directory. I wonder why it cannot be started

[RaphaelRobidas]

So you define EBROOTORCA in your .bashrc? Because it is necessary and doesn't seem to be in your script above.

If so, do you have any log or error message that you can share to help me debug the issue?

[wxyhgk]

So you define EBROOTORCA in your .bashrc? Because it is necessary and doesn't seem to be in your script above.

If so, do you have any log or error message that you can share to help me debug the issue?

I used to write the environment variables to .bashrc, but I found it didn't work, so I went that way, and then I used moule to load the environment variables, which didn't seem to work either.

I can confirm that my orca is running well locally.

[RaphaelRobidas]

If EBROOTORCA is not in your .bashrc, add export EBROOTORCA=/home/wxyhgk/calcus/calcus-orca to your submission script. It is not enough to have ORCA in $PATH, you also need EBROOTORCA.

[wxyhgk]

So you define EBROOTORCA in your .bashrc? Because it is necessary and doesn't seem to be in your script above.

If so, do you have any log or error message that you can share to help me debug the issue?

Running locally, I loaded openmpi and orca by module. It works perfectly

You can see that my environment variables are set correctly here

[wxyhgk]

If EBROOTORCA is not in your .bashrc, add export EBROOTORCA=/home/wxyhgk/calcus/calcus-orca to your submission script. It is not enough to have ORCA in $PATH, you also need EBROOTORCA.

Ok, I'll try.But I have a question, gaussian16 and xtb can run this way, why not orca?

[wxyhgk]

I have set up the environment variables in the .bashrc

And I use orca calculation, why does it use g16?

[RaphaelRobidas]

If EBROOTORCA is not in your .bashrc, add export EBROOTORCA=/home/wxyhgk/calcus/calcus-orca to your submission script. It is not enough to have ORCA in $PATH, you also need EBROOTORCA.

Ok, I'll try.But I have a question, gaussian16 and xtb can run this way, why not orca?

ORCA needs to be called with its full path when running with more than one process. CalcUS will add the line $EBROOTORCA/orca calc.inp to your submission script, which will not work if $EBROOTORCA is not defined.

And I use orca calculation, why does it use g16?

This is strange. Perhaps you have launched remote calculations in the past, then deleted the local database and restarted from scratch? This would mean that CalcUS is using remote folders that already exist and already contain logs. You can delete all the remote folders in your remote scratch (most likely /scratch/wxyhgk/calcus/).

[wxyhgk]

How about this?

[RaphaelRobidas]

This is because $EBROOTORCA is blank. There should be the full path to the ORCA directory ($EBROOTORCA) before the slash.

[wxyhgk]

这是因为是空白的。斜杠前应该有 ORCA 目录 （） 的完整路径。$EBROOTORCA``$EBROOTORCA

But I've already set the environment variables in the .bashrc file

[wxyhgk]

This is because $EBROOTORCA is blank. There should be the full path to the ORCA directory ($EBROOTORCA) before the slash.

I have solve this ,pretty good