[CP2K-user] [CP2K:20144] Re: error when running RESP from CP2K Tutorials?

[Michela Benazzi]

Hello again, I found a similar thread 
(https://groups.google.com/g/cp2k/c/smtiySAL-iA) and I tried adding this 
line to my bash file (the mpirun was originally commented out)

inputFile=$dir/resp.in
 
mpirun -np 32 --oversubscribe cp2k.psmp -i $inputFile
cp2k.psmp $inputFile

Now I am getting this aborted output file.
On Monday, April 29, 2024 at 9:49:58 AM UTC-4 Michela Benazzi wrote:

> Hello everyone!
>
> I attached my resp.in file from this tutorial 
> https://www.cp2k.org/exercises:2014_uzh_molsim:h2o_ff
>
> I am running CP2K on a remote supercomputer via shell (Discovery OOD with 
> Northeastern University). I submit my jobs with this command: *sbatch 
> [bash_file_name]*. I also attached my bash file.
>
> I get the following error when running resp.in:
>
> [c0167:19104] [[60785,0],0] ORTE_ERROR_LOG: Data unpack would read past 
> end of buffer in file ../../openmpi-3.1.1/orte/util/show_help.c at line 501 
> -------------------------------------------------------------------------- 
> MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with 
> errorcode 1. NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI 
> processes. You may or may not see output from other processes, depending on 
> exactly when Open MPI kills them. 
> -------------------------------------------------------------------------- 
>
> Does anyone know why this might be coming up in my output file?
>
> Thank you very much!
>

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