Description :

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This is TCL script file computing melting point
of different materials modelled by several empirical
potential models.

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three input arguments is needed to run :

First one is switching step. 
(detailed explanation for step, refers to source script file)
Second one is iteration index.
Third one is material name.

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Can operate five different MD++ executable file :

meam-lammps
meam-baskes
fs
sw
swge
sworig
eam

You have to follow the direction in line 550

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Can compute solid and liquid free energies for
all element provided by above executable file.

name convention is following (You can change this)
Ta, Mo, W, Siz, Cu, Au, Ag, Ge  => meam materials
ta, mo, w 			=> fs materials
auf, cuf			=> eam materials
SW_Si, SW_Ge			=> sw materials

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How to Use :

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(1) before running, mkdir runs/Single_Elem
(2) copy meamf file from MD++/Fortran/MEAM-Lammps directory 
into MD++/potential directory. 
(3) To modify initial conditions such as T1, T2, reversible scaling factor,
open melting.tcl file and change options.
(4) then RUN with following command. 
./bin/meam-lammps single_element_MEAM_free_energy_wcr.tcl 3 1 Siz
(for compiling MD++, please refer to our wiki site)

this example means following.

First argument 3 means "Run step 3 calculation"
Second argument 1 means "Save the results in ~~~_1.dat or ~~_1.out" 
Third arugement Siz means "Use initial condition assigned for Siz"
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Optimal Sequence :

Run 1 1 Siz
Run 7 1 Siz
Run 2 1 Siz
These runs will determine equilibrium volume of liquid and solid.
2 will compute hessian matrix of solid for next step computation.

Then 
Run 3 x Siz 
Run 4 x Siz
Run 5 x Siz
Run 6 x Siz

Run 8 x Siz
Run 9 x Siz
Run 10 x Siz
Run 11 x Siz
Run 12 x Siz
Run 13 x Siz

In the place of x, put number 1,2,3,4,5,....
More run you do, less statistical error you will have.
You can run unbounded numbers of indepedent switching runs for
step 3,4,5,6,8,9,10,11,12,13. Submit jobs with differnt x s as
many as your CPU cluster allows.

After all runs are over,
Run 14 1 Siz
Run 15 1 Siz
Run 16 1 Siz.

14 will generate Hessian_Siz.m into data directory
15 will generate Free_Energy_of_Siz.m into data directory
16 will generate tar_Siz

For preliminary check, 
run Hessian_Siz.m by octave, then run Free_Energy_of_Si by octave.
Becasue octave doesn't have interpolation, it will only show
two free energy lines in gnuplot.

To get melting points and error analysis,
run tar_Siz which will generate inter_Siz.tar file.

Then copy that into your machine having matlab,
run Hessian_Si and Free_Eenergy_of_Si.

You'll have all data and error analysis together.
XX_Publication_Info.dat
will be generated, with data error analysis, melting point, latent heat,
entropy.
