large water system calculation with cp2k

[Samuel Andermatt]

You will need cp2k.psmp instead of cp2k.popt for the threaded version. I 
would say cpu's per task should be equal to OMP_NUM_TREADS and 
OMP_NUM_THREADS times tasks-per-node should be equal to the total number of 
cores of a node.

About the input file, there is no reason to specify trs4 as optimization 
method and then include a curvy-steps section. In general curvy-steps might 
be a little slower but more stable. MATRIX_CLUSTER_TYPE and 
S_PRECONDITIONER, should be atomic, the molecular cluster type only helps 
sometimes if GPU's are used for the calculation.

Samuel
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