[CP2K:4830] parallelisation with CELL_OPT
isaac... at gmail.com
Tue Dec 17 09:46:02 CET 2013
sorry my original post wasn't clear, I only get the messy error with
parallel jobs (4 cores in this case, using mpirun. I will investigate other
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
> 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..)
> 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
> many thanks in advance
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