Compile as: make lj-nvt
To run: ./lj-nvt.x [Char(20) UUID of the run] [Int #Atoms] [Real Temp[Kelvin]] [Real SimBoxSize[Angstrom]] [Int #EQsteps] [Int #PRODsteps] [Int samplingRate] [Int seed]
Example:
./lj-nvt.x 'testRun-' 100 300.0 10.0 100000 100000 100 3127387 > sim.out
Starts simulation of 100 particles interacting through LJ potential at temperature 300 Kelvin in square box with volume 10.0 x 10.0 x 10.0 Angstrom^3. The simulation
first performs 10^5 equilibration sweeps, each consisting of 100 local moves follwed by 10^5 production sweeps during which the observables are sampled every 100 production sweeps. The sampled values of observables (Energy, Pressure, Virial) are written to sim.out. Samples of configuration obtained during production sweeps are stored in file testRun-conf.xyz in .xyz file format with distances in LJ units.
Compile as: make lj-npt
To run: ./lj-npt-cr.x [Char(20) UUID of the run] [Int #Atoms] [Real Temp[Kelvin]] [Real Pressure[LJ Units]] [Int #EQsteps] [Int #PRODsteps] [Int samplingRate] [Int seed]
Example:
./lj-npt-cr.x 'testRun-' 100 300.0 1.8 100000 100000 100 3127387 > sim.out
Starts simulation of 100 particles interacting through LJ potential at temperature 300 Kelvin at reduced pressure 1.8 (In LJ Units). The simulation
first performs 10^5 equilibration sweeps, each consisting of 100 local moves
and single volume scaling move follwed by 10^5 production sweeps during which the observables are sampled every 100 production sweeps. The sampled values of observables (Energy, Density, Virial) are written to sim.out. Samples of configuration obtained during production sweeps are stored in file testRun-conf.xyz in .xyz file format with distances in LJ units.
bining-n[v|p]t.py computes averages and errors of sampled observables from NVT or NPT simulation by decorrelating the data through binning analysis.
To run: python3 binning-n[v|p]t.py [String filename] [Int MaxBinSize]
Example: python3 binning-nvt.py 'sim.out' 50 > averages.dat
Compile as: make rdist
To run: ./rDist.x [Char(20) filename] [Int #Samples] [Real maxR[LJ units]] [Int #Bins]
Example: ./rDist.x testRun-conf.xyz 1000 2.5 60
Computes the radial distribution function from 1000 samples of configuration stored in file testRun-conf.xyz with pair separation cutoff set to 2.5 in LJ units with resolution of 60 bins. The result is stored in rho_r.dat.
[1] M. P. Allen and D. J. Tildesley, Computer simulation of liquids (Clarendon Press, 1987)
[2] D. Frenkel and B. Smit, Understanding Molecular Simulation: From Algorithms to Applications (Academic Press, 2001)