Memory problem when using ELPA

Jean-Marie jmdu... at
Mon May 4 13:06:26 UTC 2015

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,

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list