         **********************
	 * TESTS FOR REM-ORAC *
	 **********************


These tests run in parallel. The main prerequisite is:

* MPI (Message Passing Interface) libraries and
  implementation/environment:
  MPICH2    [http://www.mcs.anl.gov/research/projects/mpich2/] 
  -or-
  OPENMPI   [http://www.open-mpi.org/]

Other prerequisites depend on the MPI environment used. For example,
for MPICH2 one must provide:

* mpd.hosts file listing hosts to run in parallel 
* .mpd.conf file in user dir with secret password 
* ssh access to hosts listed in mpd.hosts


------------------------------------------------------------------------
BEFORE RUNNING THE TESTS
------------------------------------------------------------------------

* Build a parallel version of ORAC, e.g. :

   cd <orac6-root-dir>
   ./configure -GNU-FFTW-OMP-MPI 
   make 

* Adjust the variables in the first section of the Makefile in this
  directory to your environment:

  O_BIN_P
  ORAC_P
  MPIRUN
  NP_ARG

* start your MPI environment, e.g. for MPICH2

  mpdallexit
  mpdboot -n <no_of_hosts>

------------------------------------------------------------------------
TO RUN THE TESTS
------------------------------------------------------------------------

Tests are run through `make'.


* to run all the tests:

  `make all'


* to run only those tests that were not completed in a previous run:

   `make'


* to run individual tests (for example):

   `make OUT_TEST_4'



The tests will create NP work directories PAR0000, PAR0001, ..., with
output files from each instance of the program, and a collection of
selected output lines in OUT_TEST_x; these files are to be compared to
the reference files OUT_x.

NOTE that the evolution of the REM simulation depends critically,
among other things, on the generation of random numbers, and so on the
architecture of the computer. Results may differ significantly from
the enclosed reference outputs.


------------------------------------------------------------------------
SHORT DESCRIPTION OF TESTS
------------------------------------------------------------------------

- Please read the manual ( ${ORAC_DIR}/doc/orac-manual.pdf ) for a
  detailed description of the program and its input


- The input examples do the following operations:  

1.in  -->   Run on 8 processors a cold start of the Dialanine dipeptide.
            data are stored in 8 dirs named PAR0000-PAR0007.   
2.in  -->   Restart the previous simulation and run further on 8 processors. 

3.in  -->   Run on 8 processors a cold start of the Dialanine dipeptide.
            Scaling is different for bonded, torsional and non bonded potential 
4.in  -->   Restart the previous simulation and run further on 8 processors. 
          
5.in  -->   Run on 8 processors a cold start of the Dialanine dipeptide using
            solute tempering local scaling. 
6.in  -->   Run on 8 processors a cold start of the Dialanine dipeptide.
            do REM and smd at the same time.
 
NB: In the parallel implementation, paths of files defined in the
    input are relative TO THE SUBDIR PARxxxx in which each instance of
    the program will actually run


NB: In the master directory, INPUT is the current input for the REM
    simulation.  This file is used by the script bin/kill_orac_rem to
    kill the program gracefully and produce a restart input file named
    `date`.in. 

NB: As "temperatures" (i.e. scaling factors), and NOT configurations,
    are exchanged, then the replicated directories are attached to the
    process and NOT to the replica.  In order to reconstruct the
    replica trajectory (the pdb and energy diagnostics files) use the
    program ./order.sh

Orac is known to work with OPENMPI and MPICH2 (Release 1.0.7). 
 
