large water system calculation with cp2k

[Samuel Andermatt]

About the memory:
You write that is a small part of the supercomputer in your institute. 
Would it be possible to run the code on more nodes? This would give you 
more memory. You might also want to use a threaded version of cp2k, as this 
will further help with memory (instead of one MPI rank per core you can 
then use one rank per node). But yes, your system should be large enough 
for linear scaling methods to be efficient. By the way in your output it 
says that you run out of execution time, so you seem to have had enough 
memory, what exactly was the issue there?

For linear scaling simulations you need to set the LS_SCF keyword in the QS 
section. All further input has to be specified in the LS_SCF section inside 
the DFT section. The regtests (cp2k/tests/QS/regtest-dm-ls-scf-...) should 
give you some idea about which settings to use.

Samuel
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