You probably need to add the ORCA directory to your system path.  In case you are using linux: 

export ORCA_DIR=/directory/where/you/have/ORCA

export PATH=$PATH:$ORCA_DIR

In windows it is in Control Panel > System > Advanced system settings > Advanced > Environment Variables > System variables > Path  and then edit

I really appreciate your answer. Thanks in advance Martin.

Or simply try to call ORCA with full path to binaries even if you are in the same directory

Thank you, Oleg.

Dear ORCA users,

I am running a ZFS calculation on a complex of Iridium in a Windows environment. I got the following message.

'ORCA finished by error termination in ORCA_GTOInt

Following an earlier suggestion by Martin Michalík (In windows it is in Control Panel > System > Advanced system settings > Advanced > Environment Variables > System variables > Path and then edit) doesn't solve the problem.

Could be there any other probable solution PLZ?

Dear Godefroid, I do not have any experience in windows environment.

Thank You, Saber.

This error usually appears when I use parallel computing on windows, but when using just one core my calculation runs smoothly.

It's interesting because on MAC and Linux I didn't have this issue, I think it's because of openmpi software I'm not sure though :/

Norah,

I have ORCA on my Windows machine for smaller jobs.  You do not need to do anything other than call ORCA normally from the command line with Windows (If you use the exec file provided for the install).  Parallelization is handled automatically in Windows.  I have yet to compare wall time to see if there is a speed difference between Windows and Linux though, but install and running (other than needing the command line) is rather straight forward in Windows (don't designate the number of cores in your input file though!).

I´m facing the same issue running Orca on MacOS 13.1. When I try to run it in parallel the program gives me the following message:

There are not enough slots available in the system to satisfy the 4 slots

that were requested by the application:

/Users/USER/Library/Orca401/orca_gtoint_mpi

Either request fewer slots for your application, or make more slots available

for use.

--------------------------------------------------------------------------

[file orca_main/gtoint.cpp, line 137]: ORCA finished by error termination in ORCA_GTOInt

following

Martin Thanksssss very much

Had this problem recently and all I did was to remove %maxcore line. Though I may have written more than the memory of the computer I'm using as the number preceeding maxcore pertains to memory per core resulting in the said error.

If I am not giving %maxcore or ! PAL xx then will orca take number of cores automatically?? for fast calculation

Saleem Javed Nope, You need to specify the maxcore and PAL

How i can fix this? "[file orca_main/run.cpp, line 8992]: Cannot open input file: 1.inp"

Dear Kleber Natan Krug, Even I am facing the same problem. If you came to know the solution for this error, please share the knowledge. Thank you

[SOLUTION]

You need to remove other OPENMPI from the PATH and LD_LIBRARY_PATH variables. And ONLY have one openmpi in the PATH and LD_LIBRARY_PATH which of the version as provided below the download link of ORCA, eg.

ORCA 5.0.1, Linux, x86-64, .tar.xz Archive, Part 1/4 Full archive in parts, part 1/4 Static serial & parallel binaries linked against OpenMPI 4.1.1 orca_5_0_1_linux_x86-64_openmpi411_part1.tar.xz

(Orca 5.0.1 requires OpenMPI version 4.1.1)

https://www.open-mpi.org/software/ompi/v4.1

Also, check these:

Top reasons for ORCA not working in parallel:

- You did not launch orca with the full path! This is necessary in parallel mode so that ORCA will correctly find its executables.

- You launched orca like this: mpirun -np X orca. This should not be done. ORCA takes care of launching any mpirun commands on its own.

- ORCA tried to launch the OpenMPI mpirun command but did not find it. Make sure that the OpenMPI bin directory is defined in $PATH.

- OpenMPI did not find its libraries. Make sure that the OpenMPI library directory is defined in $LD_LIBRARY_PATH.

- You have multiple OpenMPI versions or MPI software on the computer and the PATH and LD_LIBRARY_PATH variables have not been set consistently (perhaps ORCA tried to use mpirun from one MPI program but linked to the library files of another). Check this for example by adding "which mpirun" or "echo PATH; echo $LD_LIBRARY_PATH" commands right before ORCA starts in your jobscript.

Source: https://sites.google.com/site/orcainputlibrary/setting-up-orca