[CP2K:4830] parallelisation with CELL_OPT

Matt W MattWa... at gmail.com
Tue Dec 17 08:46:02 UTC 2013

Also you are running an old development version of the code

"CP2K version 2.3.43 (Development Version)"

I'd recommend updating to 2.4 stable and see if that helps. I think that 
the cell opt routines were greatly altered around the time your executable 
was downloaded.


On Monday, December 16, 2013 7:52:33 PM UTC, Teo wrote:
> very probably is either an issue of your compiler or an issue of your 
> libraries.
> I have double checked right now and I do not see any major issue.
> Can you be more specific and tell us:
> -) How many mpi tasks you need to reproduce the error?
> -) How many omp threads?
> -) compiler version
> -) libraries version (scalapack, etc..)
> On 16 Dec 2013, at 19:53, isaac sugden <isaa... at gmail.com <javascript:>> 
> wrote:
> Hi everyone.
> Having had some trouble getting a cell opt job of my own to run, I have 
> discovered a bug in the test jobs. using cell-1.inp from the regtest/QS/ 
> directory, it completes on one core, but produces a messy error that I cant 
> untangle easily. the files are attached. Is this a known problem? (CP2K 
> version 2.3.43 (Development Version)). if there is a workaround perhaps I 
> can use it on my own job, as 1 core is a little difficult to use in this 
> case.
> many thanks in advance
> Isaac
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> <popt.error><popt.log><sopt.log>
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