[CP2K:4830] parallelisation with CELL_OPT

isaac sugden 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 
cases).  
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 <javascript:>> 
> 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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