Memory problem when using ELPA
Jean-Marie
jmdu... at yahoo.fr
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,
Jean-Marie
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