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Parallel version

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 $HOME/ORAC
% 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\textregistered fortran compiler, starting from the directory where you have untarred the distribution do

% cd $HOME/ORAC
% 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 up previous contents index
Next: How to set dimensions Up: Compiling the Program Previous: Serial version   Contents   Index