LAMMPS (5 Oct 2016)
# calculate the energy volume curve for InP zincblende

# define volume range and filename

variable	ndelta equal 100
variable	volatom_min equal 20.0
variable	volatom_max equal 29.0
variable	evsvolfile string evsvol.dat

# set up cell

units		metal

boundary	p p p

# setup loop variables for box volume

variable	amin equal ${volatom_min}^(1/3)*2
variable	amin equal 20^(1/3)*2
variable 	delta equal (${volatom_max}-${volatom_min})/${ndelta}
variable 	delta equal (29-${volatom_min})/${ndelta}
variable 	delta equal (29-20)/${ndelta}
variable 	delta equal (29-20)/100
variable	scale equal (${delta}/v_volatom+1)^(1/3)
variable	scale equal (0.09/v_volatom+1)^(1/3)

# set up 8 atom InP zincblende unit cell

lattice diamond ${amin}
lattice diamond 5.42883523318981
Lattice spacing in x,y,z = 5.42884 5.42884 5.42884

region		box prism 	 	0 1 		0 1 		0 1 		0 0 0

create_box	2 box
Created triclinic box = (0 0 0) to (5.42884 5.42884 5.42884) with tilt (0 0 0)
  1 by 2 by 2 MPI processor grid

create_atoms	1	box       			basis 5 2 			basis 6 2 			basis 7 2 			basis 8 2
Created 8 atoms

mass 		1 114.76
mass 		2 30.98

# choose potential

pair_style	vashishta
pair_coeff 	* * InP.vashishta In P
Reading potential file InP.vashishta with DATE: 2015-10-14

# setup neighbor style

neighbor 	1.0 nsq
neigh_modify 	once no every 1 delay 0 check yes

# setup output

thermo_style 	custom step temp pe press vol
thermo_modify 	norm no
variable 	volatom equal vol/atoms
variable 	eatom equal pe/atoms
print 		"# Volume [A^3/atom] Energy [eV/atom]" file ${evsvolfile}
print 		"# Volume [A^3/atom] Energy [eV/atom]" file evsvol.dat
# Volume [A^3/atom] Energy [eV/atom]

# loop over range of volumes

label 		loop
variable 	i loop ${ndelta}
variable 	i loop 100

change_box 	all x scale ${scale} y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00149775560818 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00149775560818 y scale 1.00149775560818 z scale ${scale} remap
change_box 	all x scale 1.00149775560818 y scale 1.00149775560818 z scale 1.00149775560818 remap
  triclinic box = (-0.00406553 0 0) to (5.4329 5.42884 5.42884) with tilt (0 0 0)
  triclinic box = (-0.00406553 -0.00406553 0) to (5.4329 5.4329 5.42884) with tilt (0 0 0)
  triclinic box = (-0.00406553 -0.00406553 -0.00406553) to (5.4329 5.4329 5.4329) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
  1 neighbor list requests
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume 
       0            0   -24.633958     315900.5       160.72 
Loop time of 3.09944e-06 on 4 procs for 0 steps with 8 atoms

0.0% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0          | 0          | 0          |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0          | 0          | 0          |   0.0 |  0.00
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 3.099e-06  |            |       |100.00

Nlocal:    2 ave 2 max 2 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:    320 ave 320 max 320 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  140 ave 140 max 140 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560
Ave neighs/atom = 70
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
20.09 -3.07924477327226

next 		i
jump 		SELF loop
ERROR: Label wasn't found in input script (../input.cpp:207)
