MDynaMix Benchmarks
-------------------
Molecular dynamics simulations using MDynaMix package
(http://www.fos.su.se/physical/sasha/md_prog.html)

3 tests, each in directory test1, test2, test3 are prepared
The simulated systems are:

test1
-----
This test run 1000 MD steps (2ps) 
for 128 united atom DMPC lipids and 3655 water molecules. 
GROMAS force field
Constraint dynamics
16853 atoms

test2
-----
This test run 1000 MD steps (2ps) 
for 98 all atom DMPC lipids and 2700 water molecules. 
modified CHARMM force field
flexible molecules; double time step
19664 atoms

test3
-----
This test run 50000 MD steps (100ps) 
for 256 flexible SPC water molecules. 
double time step

Note: constraint dynamics is expected to show a better scaling

Program code and compilation
----------------------------

The program code is in MDynaMix directory.
There are 3 Makefiles, one of them Makefile.mpi is for parallel calculations
Proper compiler optimization options should be set
The executable is "mdp".
Copy into one of test directory and run:

mpirun -np 16 mdp > file.out

(input is in  "md.input" file)

Information about CPU time is closer to the end of the output file.

