[CP2K:8018] running cp2k

Iain Bethune ibet... at epcc.ed.ac.uk
Thu Jul 28 14:07:51 UTC 2016

Hi, you have a couple of things wrong in your command line.  It should be:

mpirun -n 2 cp2k.popt -i bromine.inp -o bromine.out

You need to put the mpirun first so that MPI launches the CP2K binary, rather than cp2k looking for an input file called ‘mpirun’  The input and output files also should not be in angle-brackets.  Usually that’s just included in examples to make it clear you should replace those with your own values.  Also, I wouldn’t particularly recommend running in the background, it’s easy to end up with various processes kicking around if you’re not careful.  You can always start another terminal window if you want to do something else at the same time.

- Iain


Iain Bethune
Project Manager, EPCC

Email: ibet... at epcc.ed.ac.uk
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> On 28 Jul 2016, at 14:56, ABU YAYA <raka... at gmail.com> wrote:
>   Am trying to run cp2k on my desktop and i keep getting this message below, any help.
> abu at abu-OptiPlex-7010:~/AbuCP2K$ cp2k.popt 'mpirun -n 2 -i <bromine.inp> -o <bromine.out> &'
>  ********************************************
>  *** ERROR in open_file (MODULE cp_files) ***
>  ********************************************
>  *** The specified OLD file <mpirun -n 2 -i <bromine.inp> -o <bromine.out> ***
>  *** &> cannot be opened. It does not exist.                               ***
>  *** Program stopped at line number 399 of MODULE cp_files ***
>  ===== Routine Calling Stack ===== 
>             1 read_input
>  CP2K| Abnormal program termination, stopped by process number 0
> --------------------------------------------------------------------------
> 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.
> ----------------------------------------------
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