Create package USER-MEAMC

# Test of MEAM potential for SiC system

units		metal

boundary	p p p

atom_style	atomic

read_data	data.meam

pair_style	meam/c

pair_coeff	* * library.meam Si C SiC.meam Si C

neighbor	0.3 bin

neigh_modify	delay 10

fix		1 all nve

thermo		10

timestep	0.001

#dump		1 all atom 50 dump.meam

#dump		2 all image 10 image.*.jpg element element &

#		axes yes 0.8 0.02 view 60 -30

#dump_modify	2 pad 3 element Si C

#dump		3 all movie 10 movie.mpg element element &

#		axes yes 0.8 0.02 view 60 -30

#dump_modify	3 pad 3 element Si C

run		100

# 3d metal shear simulation

units		metal

boundary	s s p

atom_style	atomic

lattice		fcc 3.52

region		box block 0 16.0 0 10.0 0 2.828427

create_box	3 box

lattice		fcc 3.52 orient	x 1 0 0 orient y 0 1 1 orient z 0 -1 1 &

		origin 0.5 0 0 

create_atoms	1 box

pair_style	meam/c

pair_coeff	* * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4

neighbor	0.3 bin

neigh_modify	delay 5

region		lower block INF INF INF 0.9 INF INF

region		upper block INF INF 6.1 INF INF INF

group		lower region lower

group		upper region upper

group		boundary union lower upper

group		mobile subtract all boundary

set		group lower type 2

set		group upper type 3

# void

#region		void cylinder z 8 5 2.5 INF INF

#delete_atoms	region void

# temp controllers

compute		new3d mobile temp

compute		new2d mobile temp/partial 0 1 1

# equilibrate

velocity	mobile create 300.0 5812775 temp new3d

fix		1 all nve

fix		2 boundary setforce 0.0 0.0 0.0

fix		3 mobile temp/rescale 10 300.0 300.0 10.0 1.0

fix_modify	3 temp new3d

thermo		25

thermo_modify	temp new3d

timestep	0.001

run		100

# shear

velocity	upper set 1.0 0 0

velocity	mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes

unfix		3

fix		3 mobile temp/rescale 10 300.0 300.0 10.0 1.0

fix_modify	3 temp new2d

#dump		1 all atom 500 dump.meam.shear

#dump		2 all image 100 image.*.jpg type type &

#		axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0

#dump_modify	2 pad 4

#dump		3 all movie 100 movie.mpg type type &

#		axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0

#dump_modify	3 pad 4

thermo		100

thermo_modify	temp new2d

reset_timestep	0

run		3000

PACKUSER = user-atc user-awpmd user-cgdna user-cgsdk user-colvars \

	   user-diffraction user-dpd user-drude user-eff user-fep user-h5md \

	   user-intel user-lb user-manifold user-mgpt user-misc user-molfile \

	   user-intel user-lb user-manifold user-meamc user-mgpt user-misc user-molfile \

	   user-netcdf user-omp user-phonon user-qmmm user-qtb \

	   user-quip user-reaxc user-smd user-smtbq user-sph user-tally \

	   user-vtk

# Install/unInstall package files in LAMMPS

# mode = 0/1/2 for uninstall/install/update

# this is default Install.sh for all packages

# if package has an auxiliary library or a file with a dependency,

# then package dir has its own customized Install.sh

mode=$1

# enforce using portable C locale

LC_ALL=C

export LC_ALL

# arg1 = file, arg2 = file it depends on

action () {

  if (test $mode = 0) then

    rm -f ../$1

  elif (! cmp -s $1 ../$1) then

    if (test -z "$2" || test -e ../$2) then

      cp $1 ..

      if (test $mode = 2) then

        echo "  updating src/$1"

      fi

    fi

  elif (test -n "$2") then

    if (test ! -e ../$2) then

      rm -f ../$1

    fi

  fi

}

# all package files with no dependencies

for file in *.cpp *.h; do

  test -f ${file} && action $file

done

# additional files

for file in meam_*.c; do

  test -f ${file} && action ${file}

done

action fm_exp.c

action meam.h

This package implements the MEAM/C potential as a LAMMPS pair style.

+==============================================================================+

This package is a translation of the MEAM package to native C. See

that package as well as the Fortran code distributed in lib/meam for

the original sources and information.

Translation by

 Sebastian Hütter, sebastian.huetter@ovgu.de

 Institute of Materials and Joining Technology

 Otto-von-Guericke University Magdeburg, Germany

The original Fortran implementation was created by

  Greg Wagner (while at Sandia, now at Northwestern U).

+==============================================================================+

Use "make yes-user-meamc" to enable this package when building LAMMPS.

In your LAMMPS input script, specifiy

  pair_style meam/c

to enable the use of this implementation. All parameters, input files and

outputs are exactly identical to these used with pair_style meam.