[CP2K:4830] parallelisation with CELL_OPT

Teodoro Laino teodor... at gmail.com
Mon Dec 16 19:52:33 UTC 2013

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 <isaac... at gmail.com> 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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