This directory contains subdirectories for specific tests on 

1) orac basic features: 	       	   	    	  basic_tests/
2) steered MD: 			 			  jarzynski_tests/
3) metadynamics/multiple walkers (parallel version): 	  meta_tests/
4) Replica Exchange: 		 	   		  REM_tests/
5) Serial Generalized Ensemble simulations:               SGE_tests/
6) OpenMP tests                                           omp_tests
Please read the README file in each subdirectory.

Reference output files were generated with a code compiled with
GNU Fortran (GCC) 4.4.1 20090725 (Red Hat 4.4.1-2) 
on an
AMD Athlon(tm) 64 X2 Dual Core Processor 4800+

With different compilers and/or platforms, results are not expected to
be identical to reference outputs. Specifically, Intel Fortran
Compiler 12 is known to give significantly different results due to a
new implementation of the RANF routine. 


* Memory problems

src/config.H is a file that controls the dimensions in the ORAC code.
The one contained in this distribution sets the dimensions large
enough for all the tests. However, it may require more memory than you
can afford.

- If you have not enough memory to run the tests in one directory,
copy the copy of 'config.H' in that directory to src/, then recompile.

- also, you can generate a version of config.H which is the best guess
for a given input, with the script 'configure'. This new version is
the best guess for the dimensions needed for a particular input. The
syntax is:

$ configure FILENAME 

where FILENAME is the ORAC input file. The command must be launched
from the directory where FILENAME resides. It generates the
correponding config.H file to standard output. Copy to src/config.H,
then recompile
