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Requested Number of Nodes

This number specifies the number of requested ``worker nodes'' for your calculation. If EGO is not able to access that number of nodes, fewer nodes my be used by EGO. One node works as a master and does not directly participate in the molecular dynamics calculation. The ``master node'' handles initialization, data output, etc. Make sure that there is one additional node available for that task. One achieves best performance for n requested nodes, if there are n+1 ``physical nodes''. Minimum value for this variable is 2.

If, in case of PVM, EGO is not able to access the requested number of ``physical nodes'', some ``virtual nodes'' are created on a ``physical node'', which will clearly lead to a poor performance. However, this may be useful during program development, as small molecules can then be tested on a single workstation.

Helmut Heller