Request suggestions for cray xe6
carlo antonio pignedoli
c.pig... at gmail.com
Thu Apr 26 09:30:23 UTC 2012
Dear all,
I have the impression I am missing many recent improvements of the code,
I was not able to follow them.
I usually run standard DFT calculations for bulk/surface systems with
700-1500 atoms (10 to 18 electrons each)
on a Cray Xe6 (AMD Interlagos 2 x 16-core 64-bit CPUs, 32 GB per compute node)
Do you have suggestions for parameters that would allow for an optimal use of
this architecture? (a problem I have is the limited amount of memory
per core 1GB)
Thanks in advance for your help
Carlo
More information about the CP2K-user
mailing list