Solving common issues #
Fixing file names #
If you get errors like:
[file orca_main/run.cpp, line 9905]: Cannot open input file:
please check your file type, maybe you are calling
input.inp
, but it was saved as
input.inp.txt
or something else.
When using windows, we recommend using Notepad++ instead of the regular Notepad to avoid problems when writing and reading.
Assigning PATH variables #
A quite common initial source of error when trying to run ORCA is that your PATH variables are not set. The PATH and LD_LIBRARY_PATH are variables that your OS use to find where the programs and libraries are. Here some quick info on how to set them correctly:
Linux and MAC #
Type the commands bellow to add the correct variables to the .bash_profile file and source it. Nothing will happen, but if everything is right, "orca" can now be called as a simple command.
-
ORCA:
echo 'export PATH=path-to-ORCA:$PATH; export LD_LIBRARY_PATH=path-to-ORCA:$LD_LIBRARY_PATH' >> ~/.bash_profile
source ~/.bash_profile
replacing path-to-ORCA to where the orca folder is on your system, e.g, /home/username/orca.
-
OpenMPI:
echo 'export PATH=path-to-MPI/bin:$PATH; export LD_LIBRARY_PATH=/path-to-MPI/lib:$LD_LIBRARY_PATH' >> ~/.bash_profile
source ~/.bash_profile
replacing path-to-MPI to where the OpenMPI folder is on your system, e.g, /home/username/openmpi.
Note
The MAC installer installs ORCA by default in
/Users/<username>/Library/Orca/
.
Windows 10 #
-
ORCA:
The windows installer will put the ORCA folder in C:\orca, and you need to set the PATH there to find it. To do that, follow the steps bellow:
-
Click on the search button or hit the Windows/Super key and type "PATH":
-
Click on the "Environment Variables..." button:
-
Find the row where "Path" is and click on edit:
-
A new windows will open, there click on "New" and add "C:\orca":
-
Click OK and the changes are saved. Now type "orca" on the prompt to see if the program is called (will return an error message if there is no input).
-
-
OpenMPI:
You can install following instructions from the ORCA manual or the OpenMPI . Probably the best solution is to use Cygwin to simulate a Linux environment and run it from there.
Important
Do not forget to set the PATH and the LD_LIBRARY_PATH using the same instructions as above.
Using OpenMPI #
Don't try to run:
mpirun -np 4 orca
like with other software, ORCA will take care of it if your have the !PAL keyword set.
Error from older files #
Sometimes calculations fail because there are files from a previous orca run in the folder and then orca tries to read from them, but actually you just want to start a totally new calulation, so those files have to be deleted manually beforehand!
Still having trouble? #
-
Check that the PATH variables are set correctly.
-
Check if file names are correct.
-
Go to the ORCA forum , take a look at the previous topics and ask your questions 😉!