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The parallel version of ORAC has been written using the message
passing library interface in its Open MPI version which has full MPI-2
standard conformances. ORAC must be compiled with MPI extension
for running replica exchange simulation (see Chapter 4.4).
In order to do this, you have to have the Open MPI package installed
in your multiprocessor computer or in your computer cluster. To
compile the parallel version of ORAC , starting form the directory
where you have untarred the distribution just do
% cd orac5.0/src
% make PARALLEL
The default underlying fortran compiler is that implied in your local mpif90 wrapper. In order to know which compiler mpif90 is actually using
just do
% mpif90 -compile-info
To compile
the parallel version of the executable using the
Intel
fortran compiler,
starting from the directory
where you have untarred the distribution do
% cd orac5.0/src
% make Intel_PARALLEL
When launched in parallel, ORAC creates in the directory from which
it was launched, nprocs PARXXXX new directories where the main
input file is copied and all output of the replicas are written. The
only two files that need to be in the
directory from which ORAC is launched are the main input and the
REM.set file (only if the a REM simulation is started from
scratch and the scaling factors of the replicas are assigned manually and not
automatically (see SETUP(&REM)).
Next: How to set dimensions
Up: Compiling the Program
Previous: Serial version
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