[CP2K:4830] parallelisation with CELL_OPT
teodor... at gmail.com
Mon Dec 16 20:52:33 CET 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
> You received this message because you are subscribed to the Google Groups "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com.
> To post to this group, send email to cp... at googlegroups.com.
> Visit this group at http://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/groups/opt_out.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the CP2K-user