[CP2K:4830] parallelisation with CELL_OPT
isaac... at gmail.com
Wed Dec 18 18:28:38 UTC 2013
You are right, using the 2.4 stable version fixes the problem. thanks all
for your quick replies!
On Tuesday, December 17, 2013 8:46:02 AM UTC, Matt W wrote:
> 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
>> 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> 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
>> 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+... 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