[CP2K:4830] parallelisation with CELL_OPT

isaac sugden isaac... at gmail.com
Wed Dec 18 19:28:38 CET 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.
>
> Matt
>
> 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> 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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