Parallel scaled-size runs (on 16 procs in this case):

mpirun -np 16 lmp_foo -var x 40 -var y 40 -var z 80 < in.lj

mpirun -np 16 lmp_foo -var x 2 -var y 2 -var z 4 < in.lj

mpirun -np 16 lmp_foo -var x 2 -var y 2 -var z 4 < in.chain.scaled

mpirun -np 16 lmp_foo -var x 40 -var y 40 -var z 80 < in.eam

mpirun -np 16 lmp_foo -var x 2 -var y 2 -var z 4 < in.eam

mpirun -np 16 lmp_foo -var x 4 -var y 4 < in.chute.scaled

mpirun -np 16 lmp_foo -var x 2 -var y 2 -var z 4 < in.rhodo.scaled

For each of the scaled-size runs you must set 3 variables as -var

command line switches.  The variables are used in the input scripts to

scale up the problem size in each dimension.  Imagine the P processors

arrayed as a 3d grid, so that P = Px * Py * Pz.  For P = 16, you might

use Px = 2, Py = 2, Pz = 4.  To scale up equally in all dimensions you

roughly want Px = Py = Pz.

For LJ and Eam runs, use Px,Py,Pz multiplied by 20 to set the variable

values of x,y,z, as in the example mpirun commands above.

For Chain and Rhodo runs, use Px,Py,Pz directly to set the variable

values of x,y,z, as in the example mpirun commands above.

command line switches.  The variables x,y,z are used in the input

scripts to scale up the problem size in each dimension.  Imagine the P

processors arrayed as a 3d grid, so that P = Px * Py * Pz.  For P =

16, you might use Px = 2, Py = 2, Pz = 4.  To scale up equally in all

dimensions you roughly want Px = Py = Pz.  Using the var switches, set

x = Px, y = Py, and z = Pz.

For Chute runs, you must have Pz = 1.  Therefore P = Px * Py and you

only need to set variables x and y.  Use Px,Py directly to set the

values of x,y, as in the example mpirun command above.

only need to set variables x and y.

# bulk Cu lattice

variable	x index 20

variable	y index 20

variable	z index 20

variable	x index 1

variable	y index 1

variable	z index 1

variable	xx equal 20*$x

variable	yy equal 20*$y

variable	zz equal 20*$z

units		metal

atom_style	atomic

lattice		fcc 3.615

region		box block 0 $x 0 $y 0 $z

region		box block 0 ${xx} 0 ${yy} 0 ${zz}

create_box	1 box

create_atoms	1 box

# 3d Lennard-Jones melt

variable	x index 20

variable	y index 20

variable	z index 20

variable	x index 1

variable	y index 1

variable	z index 1

variable	xx equal 20*$x

variable	yy equal 20*$y

variable	zz equal 20*$z

units		lj

atom_style	atomic

lattice		fcc 0.8442

region		box block 0 $x 0 $y 0 $z

region		box block 0 ${xx} 0 ${yy} 0 ${zz}

create_box	1 box

create_atoms	1 box

mass		1 1.0