Memory problem when using ELPA

Marcella Iannuzzi marci... at
Mon May 4 14:07:36 UTC 2015

Dear Jean-Marie,

yes we know the problem. It is unfortunately a memory leak appearing in the 
latest versions of library and we did not solve it yet.
It is possibly related to the modifications introduced to enable  OMP. 
However, we could  compile the latest cp2k with the ELPA-2013-08 with gcc 
4.8.2 obtaining a working executable, without leaks.
Have you tried this combination?

Kind regards

On Monday, May 4, 2015 at 3:06:26 PM UTC+2, Jean-Marie wrote:
> Dear all,
> I have recently started to use the ELPA library and I was very happy when 
> I obtained a nice increase of the calculation speed (~10-20%), even when 
> using as few as 20 processors (the number of cores per node on the 
> supercalculator I am using). However, I have also noticed that when I run a 
> geometry optimization, the memory requirement increases at each geometry 
> step, until the calculation finally crashes! Has anyone else encountered 
> such problem and managed to fix it?
> I am currently using cp2k-2.7 (rel. 14892 but I had the same problem with 
> a previous release) and ELPA-2013-11 (but I had the same problem with other 
> versions) compiled with gcc-4.9.2 (but I had the same problem with 4.6.0), 
> Intel mkl-15.0 and Intel MPI 5.0.1.
> I thank in advance anyone who can help...
> Best regards,
> Jean-Marie
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