Fortran version:
cd fortran
# adjust compile script if necessary.
# in particular, you might have to set the variable FC to the name of the fortran compiler on your machine
./compile
C++ version:
cd cpp
# adjust compile script if necessary
./compile
A sample in file is included in the input/ directory.
A script lattice is also present and can be used to generate initial xyz conformations.
cd input
./lattice 4 > crystal.xyz
/path/to/simplemd.x < in
The allowed keywords are
tstep ! simulation timestep
temperature ! temperature
friction ! friction for Langevin dynamics (for NVE, use 0)
listcutoff ! cutoff for neighbour list
forcecutoff ! cutoff for forces
nstep ! number of steps
nconfig ! stride for output of configurations and file name
nstat ! stride for output of statistics and file name
maxneighbour ! maximum average number of neighbours per atom
idum ! seed
wrapatoms ! if true, atomic coordinates are written wrapped in minimal cell
outputfile ! name of the file for the final configuration
inputfile ! name of the file for the starting configuration
trajectories are written as multiple xyz statistics are written as multi column files. Columns correspond to the following quantities:
step-number
simulation-time
instantaneous-temperature
configurational-energy
total-energy
conserved-quantity