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Prerequisites
As far as possible the examples were designed to be doable
on a single processor desktop PC with a fair amount of memory,
For some examples somewhat longer execution times have to
be expected or jobs should be run on a cluster for faster
turnaround times.
For details on compiling and installing CPMD, please see
section 2.
Please note that the tutorial examples were deliberately chosen to be
small to they execute fast, most serious applications of CPMD
will need a lot of CPU power, i.e. a big parallel machine or
cluster and CPMD can actually scale to a very large number of
nodes[5,6]. To take full advantage of your (large) machine
you thus need to compile a custom parallel executable from the source
code and specifically use optimized libraries and settings for your
local machine. CPMD is well parallelized using a distributed memory
MPI-based parallelization plus an optional and independent OpenMP
parallelization for SMP nodes (see section
2.4).
The following examples assume, that you create a separate subdirectory
for each group of calculations containing the input file(s) and the
pseudopotential file(s), and that you have a usable serial CPMD
executable in your search path under the name cpmd.x.
You can then run the calculations in that directory by typing
something like this:
cpmd.x example.inp > example.out
Additionally some examples contain small scripts to help you extract
data from the calculations. These assume that you are working in a
Unix-like environment and they were (usually only) tested on a
Linux machine.
Next: Pseudopotential Files
Up: Introduction
Previous: Introduction
Contents
Index
Costas Bekas
2008-09-04