LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# 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
  Time spent = 0.00137448 secs

mass 		1 114.76
mass 		2 30.98

# choose potential

pair_style 	vashishta/table 100000 0.2
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 (src/verlet.cpp:55)
Neighbor list info ...
  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
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair vashishta/table, perpetual
      attributes: full, newton on
      pair build: full/nsq
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -24.633958    315900.51       160.72 
Loop time of 1.20997e-05 on 4 procs for 0 steps with 8 atoms

90.9% CPU use with 4 MPI tasks x 1 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   |            | 1.21e-05   |            |       |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 -3.07924476110437

next 		i
jump 		SELF 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 1.00149105588627 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00149105588627 y scale 1.00149105588627 z scale ${scale} remap
change_box 	all x scale 1.00149105588627 y scale 1.00149105588627 z scale 1.00149105588627 remap
  triclinic box = (-0.00811894 -0.00406553 -0.00406553) to (5.43695 5.4329 5.4329) with tilt (0 0 0)
  triclinic box = (-0.00811894 -0.00811894 -0.00406553) to (5.43695 5.43695 5.4329) with tilt (0 0 0)
  triclinic box = (-0.00811894 -0.00811894 -0.00811894) to (5.43695 5.43695 5.43695) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -24.773834    306658.05       161.44 
Loop time of 1.23978e-05 on 4 procs for 0 steps with 8 atoms

104.9% CPU use with 4 MPI tasks x 1 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   |            | 1.24e-05   |            |       |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
20.1799999999997 -3.09672919361856

next 		i
jump 		SELF 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 1.00148441583558 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00148441583558 y scale 1.00148441583558 z scale ${scale} remap
change_box 	all x scale 1.00148441583558 y scale 1.00148441583558 z scale 1.00148441583558 remap
  triclinic box = (-0.0121603 -0.00811894 -0.00811894) to (5.441 5.43695 5.43695) with tilt (0 0 0)
  triclinic box = (-0.0121603 -0.0121603 -0.00811894) to (5.441 5.441 5.43695) with tilt (0 0 0)
  triclinic box = (-0.0121603 -0.0121603 -0.0121603) to (5.441 5.441 5.441) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -24.909614    297676.86       162.16 
Loop time of 1.20401e-05 on 4 procs for 0 steps with 8 atoms

103.8% CPU use with 4 MPI tasks x 1 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   |            | 1.204e-05  |            |       |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
20.2699999999996 -3.11370181236749

next 		i
jump 		SELF 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 1.00147783466245 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00147783466245 y scale 1.00147783466245 z scale ${scale} remap
change_box 	all x scale 1.00147783466245 y scale 1.00147783466245 z scale 1.00147783466245 remap
  triclinic box = (-0.0161898 -0.0121603 -0.0121603) to (5.44502 5.441 5.441) with tilt (0 0 0)
  triclinic box = (-0.0161898 -0.0161898 -0.0121603) to (5.44502 5.44502 5.441) with tilt (0 0 0)
  triclinic box = (-0.0161898 -0.0161898 -0.0161898) to (5.44502 5.44502 5.44502) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -25.041417    288949.18       162.88 
Loop time of 1.2517e-05 on 4 procs for 0 steps with 8 atoms

99.9% CPU use with 4 MPI tasks x 1 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   |            | 1.252e-05  |            |       |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
20.3599999999999 -3.13017708183534

next 		i
jump 		SELF 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 1.00147131158722 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00147131158722 y scale 1.00147131158722 z scale ${scale} remap
change_box 	all x scale 1.00147131158722 y scale 1.00147131158722 z scale 1.00147131158722 remap
  triclinic box = (-0.0202073 -0.0161898 -0.0161898) to (5.44904 5.44502 5.44502) with tilt (0 0 0)
  triclinic box = (-0.0202073 -0.0202073 -0.0161898) to (5.44904 5.44904 5.44502) with tilt (0 0 0)
  triclinic box = (-0.0202073 -0.0202073 -0.0202073) to (5.44904 5.44904 5.44904) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -25.169352    280467.47        163.6 
Loop time of 1.20997e-05 on 4 procs for 0 steps with 8 atoms

70.2% CPU use with 4 MPI tasks x 1 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   |            | 1.21e-05   |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    320 ave 321 max 317 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  140 ave 350 max 70 min
Histogram: 3 0 0 0 0 0 0 0 0 1

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
20.4500000000002 -3.14616903315461

next 		i
jump 		SELF 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 1.00146484584395 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00146484584395 y scale 1.00146484584395 z scale ${scale} remap
change_box 	all x scale 1.00146484584395 y scale 1.00146484584395 z scale 1.00146484584395 remap
  triclinic box = (-0.0242131 -0.0202073 -0.0202073) to (5.45305 5.44904 5.44904) with tilt (0 0 0)
  triclinic box = (-0.0242131 -0.0242131 -0.0202073) to (5.45305 5.45305 5.44904) with tilt (0 0 0)
  triclinic box = (-0.0242131 -0.0242131 -0.0242131) to (5.45305 5.45305 5.45305) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0    -25.29353    272224.45       164.32 
Loop time of 1.2517e-05 on 4 procs for 0 steps with 8 atoms

95.9% CPU use with 4 MPI tasks x 1 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   |            | 1.252e-05  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    320 ave 321 max 317 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  140 ave 350 max 70 min
Histogram: 3 0 0 0 0 0 0 0 0 1

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
20.5400000000003 -3.16169128462301

next 		i
jump 		SELF 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 1.0014584366801 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.0014584366801 y scale 1.0014584366801 z scale ${scale} remap
change_box 	all x scale 1.0014584366801 y scale 1.0014584366801 z scale 1.0014584366801 remap
  triclinic box = (-0.0282073 -0.0242131 -0.0242131) to (5.45704 5.45305 5.45305) with tilt (0 0 0)
  triclinic box = (-0.0282073 -0.0282073 -0.0242131) to (5.45704 5.45704 5.45305) with tilt (0 0 0)
  triclinic box = (-0.0282073 -0.0282073 -0.0282073) to (5.45704 5.45704 5.45704) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -25.414056    264213.09       165.04 
Loop time of 1.20997e-05 on 4 procs for 0 steps with 8 atoms

95.0% CPU use with 4 MPI tasks x 1 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   |            | 1.21e-05   |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    320 ave 321 max 317 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  140 ave 350 max 70 min
Histogram: 3 0 0 0 0 0 0 0 0 1

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
20.6300000000001 -3.17675702854268

next 		i
jump 		SELF 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 1.00145208335626 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00145208335626 y scale 1.00145208335626 z scale ${scale} remap
change_box 	all x scale 1.00145208335626 y scale 1.00145208335626 z scale 1.00145208335626 remap
  triclinic box = (-0.0321898 -0.0282073 -0.0282073) to (5.46103 5.45704 5.45704) with tilt (0 0 0)
  triclinic box = (-0.0321898 -0.0321898 -0.0282073) to (5.46103 5.46103 5.45704) with tilt (0 0 0)
  triclinic box = (-0.0321898 -0.0321898 -0.0321898) to (5.46103 5.46103 5.46103) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -25.531033    256426.59       165.76 
Loop time of 1.2517e-05 on 4 procs for 0 steps with 8 atoms

97.9% CPU use with 4 MPI tasks x 1 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   |            | 1.252e-05  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    320 ave 321 max 317 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  140 ave 350 max 70 min
Histogram: 3 0 0 0 0 0 0 0 0 1

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
20.7200000000001 -3.19137907910259

next 		i
jump 		SELF 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 1.00144578514582 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00144578514582 y scale 1.00144578514582 z scale ${scale} remap
change_box 	all x scale 1.00144578514582 y scale 1.00144578514582 z scale 1.00144578514582 remap
  triclinic box = (-0.0361608 -0.0321898 -0.0321898) to (5.465 5.46103 5.46103) with tilt (0 0 0)
  triclinic box = (-0.0361608 -0.0361608 -0.0321898) to (5.465 5.465 5.46103) with tilt (0 0 0)
  triclinic box = (-0.0361608 -0.0361608 -0.0361608) to (5.465 5.465 5.465) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -25.644559    248858.32       166.48 
Loop time of 1.2219e-05 on 4 procs for 0 steps with 8 atoms

98.2% CPU use with 4 MPI tasks x 1 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   |            | 1.222e-05  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    320 ave 321 max 317 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  140 ave 350 max 70 min
Histogram: 3 0 0 0 0 0 0 0 0 1

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
20.8100000000003 -3.20556992522185

next 		i
jump 		SELF 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 1.00143954133473 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00143954133473 y scale 1.00143954133473 z scale ${scale} remap
change_box 	all x scale 1.00143954133473 y scale 1.00143954133473 z scale 1.00143954133473 remap
  triclinic box = (-0.0401203 -0.0361608 -0.0361608) to (5.46896 5.465 5.465) with tilt (0 0 0)
  triclinic box = (-0.0401203 -0.0401203 -0.0361608) to (5.46896 5.46896 5.465) with tilt (0 0 0)
  triclinic box = (-0.0401203 -0.0401203 -0.0401203) to (5.46896 5.46896 5.46896) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -25.754685    240961.63        167.2 
Loop time of 1.2219e-05 on 4 procs for 0 steps with 8 atoms

98.2% CPU use with 4 MPI tasks x 1 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   |            | 1.222e-05  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    320 ave 321 max 317 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  140 ave 350 max 70 min
Histogram: 3 0 0 0 0 0 0 0 0 1

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
20.9000000000003 -3.21933562950284

next 		i
jump 		SELF 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 1.00143335122124 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00143335122124 y scale 1.00143335122124 z scale ${scale} remap
change_box 	all x scale 1.00143335122124 y scale 1.00143335122124 z scale 1.00143335122124 remap
  triclinic box = (-0.0440686 -0.0401203 -0.0401203) to (5.4729 5.46896 5.46896) with tilt (0 0 0)
  triclinic box = (-0.0440686 -0.0440686 -0.0401203) to (5.4729 5.4729 5.46896) with tilt (0 0 0)
  triclinic box = (-0.0440686 -0.0440686 -0.0440686) to (5.4729 5.4729 5.4729) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -25.861048     232444.2       167.92 
Loop time of 1.20997e-05 on 4 procs for 0 steps with 8 atoms

97.1% CPU use with 4 MPI tasks x 1 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   |            | 1.21e-05   |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    320 ave 321 max 317 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  140 ave 350 max 70 min
Histogram: 3 0 0 0 0 0 0 0 0 1

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
20.9900000000005 -3.2326310536184

next 		i
jump 		SELF 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 1.00142721411559 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00142721411559 y scale 1.00142721411559 z scale ${scale} remap
change_box 	all x scale 1.00142721411559 y scale 1.00142721411559 z scale 1.00142721411559 remap
  triclinic box = (-0.0480055 -0.0440686 -0.0440686) to (5.47684 5.4729 5.4729) with tilt (0 0 0)
  triclinic box = (-0.0480055 -0.0480055 -0.0440686) to (5.47684 5.47684 5.4729) with tilt (0 0 0)
  triclinic box = (-0.0480055 -0.0480055 -0.0480055) to (5.47684 5.47684 5.47684) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -25.963633     224145.1       168.64 
Loop time of 1.21593e-05 on 4 procs for 0 steps with 8 atoms

106.9% CPU use with 4 MPI tasks x 1 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   |            | 1.216e-05  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    320 ave 321 max 317 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  140 ave 350 max 70 min
Histogram: 3 0 0 0 0 0 0 0 0 1

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
21.0800000000004 -3.24545417461743

next 		i
jump 		SELF 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 1.00142112933981 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00142112933981 y scale 1.00142112933981 z scale ${scale} remap
change_box 	all x scale 1.00142112933981 y scale 1.00142112933981 z scale 1.00142112933981 remap
  triclinic box = (-0.0519313 -0.0480055 -0.0480055) to (5.48077 5.47684 5.47684) with tilt (0 0 0)
  triclinic box = (-0.0519313 -0.0519313 -0.0480055) to (5.48077 5.48077 5.47684) with tilt (0 0 0)
  triclinic box = (-0.0519313 -0.0519313 -0.0519313) to (5.48077 5.48077 5.48077) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -26.062537    216058.22       169.36 
Loop time of 1.23382e-05 on 4 procs for 0 steps with 8 atoms

99.3% CPU use with 4 MPI tasks x 1 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   |            | 1.234e-05  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    320 ave 321 max 317 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  140 ave 350 max 70 min
Histogram: 3 0 0 0 0 0 0 0 0 1

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
21.1700000000001 -3.25781708529455

next 		i
jump 		SELF 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 1.00141509622744 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00141509622744 y scale 1.00141509622744 z scale ${scale} remap
change_box 	all x scale 1.00141509622744 y scale 1.00141509622744 z scale 1.00141509622744 remap
  triclinic box = (-0.0558459 -0.0519313 -0.0519313) to (5.48468 5.48077 5.48077) with tilt (0 0 0)
  triclinic box = (-0.0558459 -0.0558459 -0.0519313) to (5.48468 5.48468 5.48077) with tilt (0 0 0)
  triclinic box = (-0.0558459 -0.0558459 -0.0558459) to (5.48468 5.48468 5.48468) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -26.157852    208177.67       170.08 
Loop time of 1.2517e-05 on 4 procs for 0 steps with 8 atoms

103.9% CPU use with 4 MPI tasks x 1 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   |            | 1.252e-05  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    320 ave 321 max 317 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  140 ave 350 max 70 min
Histogram: 3 0 0 0 0 0 0 0 0 1

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
21.2600000000005 -3.26973156065351

next 		i
jump 		SELF 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 1.00140911412325 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00140911412325 y scale 1.00140911412325 z scale ${scale} remap
change_box 	all x scale 1.00140911412325 y scale 1.00140911412325 z scale 1.00140911412325 remap
  triclinic box = (-0.0597495 -0.0558459 -0.0558459) to (5.48858 5.48468 5.48468) with tilt (0 0 0)
  triclinic box = (-0.0597495 -0.0597495 -0.0558459) to (5.48858 5.48858 5.48468) with tilt (0 0 0)
  triclinic box = (-0.0597495 -0.0597495 -0.0597495) to (5.48858 5.48858 5.48858) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -26.249672    200497.73        170.8 
Loop time of 1.77622e-05 on 4 procs for 0 steps with 8 atoms

102.7% CPU use with 4 MPI tasks x 1 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   |            | 1.776e-05  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    320 ave 321 max 317 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  140 ave 350 max 70 min
Histogram: 3 0 0 0 0 0 0 0 0 1

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
21.3500000000002 -3.2812090201723

next 		i
jump 		SELF 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 1.00140318238311 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00140318238311 y scale 1.00140318238311 z scale ${scale} remap
change_box 	all x scale 1.00140318238311 y scale 1.00140318238311 z scale 1.00140318238311 remap
  triclinic box = (-0.0636422 -0.0597495 -0.0597495) to (5.49248 5.48858 5.48858) with tilt (0 0 0)
  triclinic box = (-0.0636422 -0.0636422 -0.0597495) to (5.49248 5.49248 5.48858) with tilt (0 0 0)
  triclinic box = (-0.0636422 -0.0636422 -0.0636422) to (5.49248 5.49248 5.49248) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -26.338085    193012.87       171.52 
Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms

135.3% CPU use with 4 MPI tasks x 1 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   |            | 1.848e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    320 ave 321 max 317 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  140 ave 350 max 70 min
Histogram: 3 0 0 0 0 0 0 0 0 1

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
21.4400000000004 -3.29226057421918

next 		i
jump 		SELF 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 1.00139730037362 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00139730037362 y scale 1.00139730037362 z scale ${scale} remap
change_box 	all x scale 1.00139730037362 y scale 1.00139730037362 z scale 1.00139730037362 remap
  triclinic box = (-0.067524 -0.0636422 -0.0636422) to (5.49636 5.49248 5.49248) with tilt (0 0 0)
  triclinic box = (-0.067524 -0.067524 -0.0636422) to (5.49636 5.49636 5.49248) with tilt (0 0 0)
  triclinic box = (-0.067524 -0.067524 -0.067524) to (5.49636 5.49636 5.49636) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -26.423176    185717.72       172.24 
Loop time of 1.54972e-06 on 4 procs for 0 steps with 8 atoms

129.1% CPU use with 4 MPI tasks x 1 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   |            | 1.55e-06   |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    320 ave 321 max 317 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  140 ave 350 max 70 min
Histogram: 3 0 0 0 0 0 0 0 0 1

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
21.5300000000002 -3.3028970269302

next 		i
jump 		SELF 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 1.00139146747202 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00139146747202 y scale 1.00139146747202 z scale ${scale} remap
change_box 	all x scale 1.00139146747202 y scale 1.00139146747202 z scale 1.00139146747202 remap
  triclinic box = (-0.071395 -0.067524 -0.067524) to (5.50023 5.49636 5.49636) with tilt (0 0 0)
  triclinic box = (-0.071395 -0.071395 -0.067524) to (5.50023 5.50023 5.49636) with tilt (0 0 0)
  triclinic box = (-0.071395 -0.071395 -0.071395) to (5.50023 5.50023 5.50023) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -26.505031    178607.08       172.96 
Loop time of 1.49012e-06 on 4 procs for 0 steps with 8 atoms

151.0% CPU use with 4 MPI tasks x 1 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   |            | 1.49e-06   |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    320 ave 321 max 317 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  140 ave 350 max 70 min
Histogram: 3 0 0 0 0 0 0 0 0 1

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
21.6200000000004 -3.31312888783497

next 		i
jump 		SELF 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 1.00138568306585 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00138568306585 y scale 1.00138568306585 z scale ${scale} remap
change_box 	all x scale 1.00138568306585 y scale 1.00138568306585 z scale 1.00138568306585 remap
  triclinic box = (-0.0752552 -0.071395 -0.071395) to (5.50409 5.50023 5.50023) with tilt (0 0 0)
  triclinic box = (-0.0752552 -0.0752552 -0.071395) to (5.50409 5.50409 5.50023) with tilt (0 0 0)
  triclinic box = (-0.0752552 -0.0752552 -0.0752552) to (5.50409 5.50409 5.50409) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -26.583731     171675.9       173.68 
Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms

119.8% CPU use with 4 MPI tasks x 1 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   |            | 1.669e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    320 ave 321 max 317 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  140 ave 350 max 70 min
Histogram: 3 0 0 0 0 0 0 0 0 1

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
21.7100000000001 -3.32296638082467

next 		i
jump 		SELF 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 1.00137994655284 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00137994655284 y scale 1.00137994655284 z scale ${scale} remap
change_box 	all x scale 1.00137994655284 y scale 1.00137994655284 z scale 1.00137994655284 remap
  triclinic box = (-0.0791048 -0.0752552 -0.0752552) to (5.50794 5.50409 5.50409) with tilt (0 0 0)
  triclinic box = (-0.0791048 -0.0791048 -0.0752552) to (5.50794 5.50794 5.50409) with tilt (0 0 0)
  triclinic box = (-0.0791048 -0.0791048 -0.0791048) to (5.50794 5.50794 5.50794) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -26.659356     164919.3        174.4 
Loop time of 1.16229e-05 on 4 procs for 0 steps with 8 atoms

101.1% CPU use with 4 MPI tasks x 1 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   |            | 1.162e-05  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    320 ave 321 max 317 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  140 ave 350 max 70 min
Histogram: 3 0 0 0 0 0 0 0 0 1

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
21.7999999999999 -3.33241945212794

next 		i
jump 		SELF 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 1.00137425734062 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00137425734062 y scale 1.00137425734062 z scale ${scale} remap
change_box 	all x scale 1.00137425734062 y scale 1.00137425734062 z scale 1.00137425734062 remap
  triclinic box = (-0.0829438 -0.0791048 -0.0791048) to (5.51178 5.50794 5.50794) with tilt (0 0 0)
  triclinic box = (-0.0829438 -0.0829438 -0.0791048) to (5.51178 5.51178 5.50794) with tilt (0 0 0)
  triclinic box = (-0.0829438 -0.0829438 -0.0829438) to (5.51178 5.51178 5.51178) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -26.731982    158332.53       175.12 
Loop time of 1.28746e-05 on 4 procs for 0 steps with 8 atoms

102.9% CPU use with 4 MPI tasks x 1 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   |            | 1.287e-05  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    320 ave 321 max 317 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  140 ave 350 max 70 min
Histogram: 3 0 0 0 0 0 0 0 0 1

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
21.89 -3.34149777744401

next 		i
jump 		SELF 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 1.00136861484656 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00136861484656 y scale 1.00136861484656 z scale ${scale} remap
change_box 	all x scale 1.00136861484656 y scale 1.00136861484656 z scale 1.00136861484656 remap
  triclinic box = (-0.0867724 -0.0829438 -0.0829438) to (5.51561 5.51178 5.51178) with tilt (0 0 0)
  triclinic box = (-0.0867724 -0.0867724 -0.0829438) to (5.51561 5.51561 5.51178) with tilt (0 0 0)
  triclinic box = (-0.0867724 -0.0867724 -0.0867724) to (5.51561 5.51561 5.51561) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -26.801686       151911       175.84 
Loop time of 1.16229e-05 on 4 procs for 0 steps with 8 atoms

73.1% CPU use with 4 MPI tasks x 1 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   |            | 1.162e-05  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  140 ave 350 max 70 min
Histogram: 3 0 0 0 0 0 0 0 0 1

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
21.9800000000002 -3.35021077299747

next 		i
jump 		SELF 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 1.00136301849755 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00136301849755 y scale 1.00136301849755 z scale ${scale} remap
change_box 	all x scale 1.00136301849755 y scale 1.00136301849755 z scale 1.00136301849755 remap
  triclinic box = (-0.0905904 -0.0867724 -0.0867724) to (5.51943 5.51561 5.51561) with tilt (0 0 0)
  triclinic box = (-0.0905904 -0.0905904 -0.0867724) to (5.51943 5.51943 5.51561) with tilt (0 0 0)
  triclinic box = (-0.0905904 -0.0905904 -0.0905904) to (5.51943 5.51943 5.51943) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0    -26.86854    145650.27       176.56 
Loop time of 1.17421e-05 on 4 procs for 0 steps with 8 atoms

70.3% CPU use with 4 MPI tasks x 1 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   |            | 1.174e-05  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  140 ave 350 max 70 min
Histogram: 3 0 0 0 0 0 0 0 0 1

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
22.0700000000002 -3.35856755860265

next 		i
jump 		SELF 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 1.00135746772984 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00135746772984 y scale 1.00135746772984 z scale ${scale} remap
change_box 	all x scale 1.00135746772984 y scale 1.00135746772984 z scale 1.00135746772984 remap
  triclinic box = (-0.0943981 -0.0905904 -0.0905904) to (5.52323 5.51943 5.51943) with tilt (0 0 0)
  triclinic box = (-0.0943981 -0.0943981 -0.0905904) to (5.52323 5.52323 5.51943) with tilt (0 0 0)
  triclinic box = (-0.0943981 -0.0943981 -0.0943981) to (5.52323 5.52323 5.52323) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -26.932617    139545.99       177.28 
Loop time of 1.25766e-05 on 4 procs for 0 steps with 8 atoms

69.6% CPU use with 4 MPI tasks x 1 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   |            | 1.258e-05  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  140 ave 350 max 70 min
Histogram: 3 0 0 0 0 0 0 0 0 1

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
22.1600000000005 -3.36657708746844

next 		i
jump 		SELF 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 1.00135196198879 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00135196198879 y scale 1.00135196198879 z scale ${scale} remap
change_box 	all x scale 1.00135196198879 y scale 1.00135196198879 z scale 1.00135196198879 remap
  triclinic box = (-0.0981955 -0.0943981 -0.0943981) to (5.52703 5.52323 5.52323) with tilt (0 0 0)
  triclinic box = (-0.0981955 -0.0981955 -0.0943981) to (5.52703 5.52703 5.52323) with tilt (0 0 0)
  triclinic box = (-0.0981955 -0.0981955 -0.0981955) to (5.52703 5.52703 5.52703) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -26.993984    133593.98          178 
Loop time of 1.25766e-05 on 4 procs for 0 steps with 8 atoms

93.4% CPU use with 4 MPI tasks x 1 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   |            | 1.258e-05  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  140 ave 350 max 70 min
Histogram: 3 0 0 0 0 0 0 0 0 1

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
22.2500000000003 -3.37424801030897

next 		i
jump 		SELF 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 1.00134650072876 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00134650072876 y scale 1.00134650072876 z scale ${scale} remap
change_box 	all x scale 1.00134650072876 y scale 1.00134650072876 z scale 1.00134650072876 remap
  triclinic box = (-0.101983 -0.0981955 -0.0981955) to (5.53082 5.52703 5.52703) with tilt (0 0 0)
  triclinic box = (-0.101983 -0.101983 -0.0981955) to (5.53082 5.53082 5.52703) with tilt (0 0 0)
  triclinic box = (-0.101983 -0.101983 -0.101983) to (5.53082 5.53082 5.53082) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0    -27.05271    127790.17       178.72 
Loop time of 1.16229e-05 on 4 procs for 0 steps with 8 atoms

94.6% CPU use with 4 MPI tasks x 1 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   |            | 1.162e-05  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  140 ave 350 max 70 min
Histogram: 3 0 0 0 0 0 0 0 0 1

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
22.34 -3.38158876850745

next 		i
jump 		SELF 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 1.00134108341287 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00134108341287 y scale 1.00134108341287 z scale ${scale} remap
change_box 	all x scale 1.00134108341287 y scale 1.00134108341287 z scale 1.00134108341287 remap
  triclinic box = (-0.10576 -0.101983 -0.101983) to (5.53459 5.53082 5.53082) with tilt (0 0 0)
  triclinic box = (-0.10576 -0.10576 -0.101983) to (5.53459 5.53459 5.53082) with tilt (0 0 0)
  triclinic box = (-0.10576 -0.10576 -0.10576) to (5.53459 5.53459 5.53459) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.108861    122130.62       179.44 
Loop time of 1.23978e-05 on 4 procs for 0 steps with 8 atoms

104.9% CPU use with 4 MPI tasks x 1 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   |            | 1.24e-05   |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  140 ave 350 max 70 min
Histogram: 3 0 0 0 0 0 0 0 0 1

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
22.4299999999997 -3.38860757333225

next 		i
jump 		SELF 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 1.00133570951285 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00133570951285 y scale 1.00133570951285 z scale ${scale} remap
change_box 	all x scale 1.00133570951285 y scale 1.00133570951285 z scale 1.00133570951285 remap
  triclinic box = (-0.109527 -0.10576 -0.10576) to (5.53836 5.53459 5.53459) with tilt (0 0 0)
  triclinic box = (-0.109527 -0.109527 -0.10576) to (5.53836 5.53836 5.53459) with tilt (0 0 0)
  triclinic box = (-0.109527 -0.109527 -0.109527) to (5.53836 5.53836 5.53836) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.162499    116611.48       180.16 
Loop time of 1.2517e-05 on 4 procs for 0 steps with 8 atoms

95.9% CPU use with 4 MPI tasks x 1 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   |            | 1.252e-05  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  140 ave 350 max 70 min
Histogram: 3 0 0 0 0 0 0 0 0 1

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
22.5199999999998 -3.3953124347329

next 		i
jump 		SELF 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 1.00133037850885 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00133037850885 y scale 1.00133037850885 z scale ${scale} remap
change_box 	all x scale 1.00133037850885 y scale 1.00133037850885 z scale 1.00133037850885 remap
  triclinic box = (-0.113284 -0.109527 -0.109527) to (5.54212 5.53836 5.53836) with tilt (0 0 0)
  triclinic box = (-0.113284 -0.113284 -0.109527) to (5.54212 5.54212 5.53836) with tilt (0 0 0)
  triclinic box = (-0.113284 -0.113284 -0.113284) to (5.54212 5.54212 5.54212) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.213689    111229.06       180.88 
Loop time of 1.25766e-05 on 4 procs for 0 steps with 8 atoms

107.3% CPU use with 4 MPI tasks x 1 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   |            | 1.258e-05  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  140 ave 350 max 70 min
Histogram: 3 0 0 0 0 0 0 0 0 1

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
22.6099999999997 -3.40171110563534

next 		i
jump 		SELF 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 1.00132508988931 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00132508988931 y scale 1.00132508988931 z scale ${scale} remap
change_box 	all x scale 1.00132508988931 y scale 1.00132508988931 z scale 1.00132508988931 remap
  triclinic box = (-0.117031 -0.113284 -0.113284) to (5.54587 5.54212 5.54212) with tilt (0 0 0)
  triclinic box = (-0.117031 -0.117031 -0.113284) to (5.54587 5.54587 5.54212) with tilt (0 0 0)
  triclinic box = (-0.117031 -0.117031 -0.117031) to (5.54587 5.54587 5.54587) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.262489    105979.74        181.6 
Loop time of 1.18613e-05 on 4 procs for 0 steps with 8 atoms

97.0% CPU use with 4 MPI tasks x 1 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   |            | 1.186e-05  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  140 ave 350 max 70 min
Histogram: 3 0 0 0 0 0 0 0 0 1

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
22.6999999999996 -3.40781118615957

next 		i
jump 		SELF 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 1.00131984315076 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00131984315076 y scale 1.00131984315076 z scale ${scale} remap
change_box 	all x scale 1.00131984315076 y scale 1.00131984315076 z scale 1.00131984315076 remap
  triclinic box = (-0.120768 -0.117031 -0.117031) to (5.5496 5.54587 5.54587) with tilt (0 0 0)
  triclinic box = (-0.120768 -0.120768 -0.117031) to (5.5496 5.5496 5.54587) with tilt (0 0 0)
  triclinic box = (-0.120768 -0.120768 -0.120768) to (5.5496 5.5496 5.5496) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0    -27.30896    100860.02       182.32 
Loop time of 0.000160694 on 4 procs for 0 steps with 8 atoms

99.7% CPU use with 4 MPI tasks x 1 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   |            | 0.0001607  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  140 ave 350 max 70 min
Histogram: 3 0 0 0 0 0 0 0 0 1

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
22.7899999999997 -3.41362005494696

next 		i
jump 		SELF 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 1.00131463779767 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00131463779767 y scale 1.00131463779767 z scale ${scale} remap
change_box 	all x scale 1.00131463779767 y scale 1.00131463779767 z scale 1.00131463779767 remap
  triclinic box = (-0.124495 -0.120768 -0.120768) to (5.55333 5.5496 5.5496) with tilt (0 0 0)
  triclinic box = (-0.124495 -0.124495 -0.120768) to (5.55333 5.55333 5.5496) with tilt (0 0 0)
  triclinic box = (-0.124495 -0.124495 -0.124495) to (5.55333 5.55333 5.55333) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.353159    95866.501       183.04 
Loop time of 1.16825e-05 on 4 procs for 0 steps with 8 atoms

102.7% CPU use with 4 MPI tasks x 1 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   |            | 1.168e-05  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  140 ave 350 max 70 min
Histogram: 3 0 0 0 0 0 0 0 0 1

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
22.88 -3.41914489069788

next 		i
jump 		SELF 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 1.00130947334229 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00130947334229 y scale 1.00130947334229 z scale ${scale} remap
change_box 	all x scale 1.00130947334229 y scale 1.00130947334229 z scale 1.00130947334229 remap
  triclinic box = (-0.128212 -0.124495 -0.124495) to (5.55705 5.55333 5.55333) with tilt (0 0 0)
  triclinic box = (-0.128212 -0.128212 -0.124495) to (5.55705 5.55705 5.55333) with tilt (0 0 0)
  triclinic box = (-0.128212 -0.128212 -0.128212) to (5.55705 5.55705 5.55705) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.395142    90995.883       183.76 
Loop time of 5.47767e-05 on 4 procs for 0 steps with 8 atoms

100.4% CPU use with 4 MPI tasks x 1 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   |            | 5.478e-05  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  140 ave 350 max 70 min
Histogram: 3 0 0 0 0 0 0 0 0 1

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
22.9699999999997 -3.42439268963348

next 		i
jump 		SELF 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 1.00130434930454 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00130434930454 y scale 1.00130434930454 z scale ${scale} remap
change_box 	all x scale 1.00130434930454 y scale 1.00130434930454 z scale 1.00130434930454 remap
  triclinic box = (-0.13192 -0.128212 -0.128212) to (5.56076 5.55705 5.55705) with tilt (0 0 0)
  triclinic box = (-0.13192 -0.13192 -0.128212) to (5.56076 5.56076 5.55705) with tilt (0 0 0)
  triclinic box = (-0.13192 -0.13192 -0.13192) to (5.56076 5.56076 5.56076) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.434962    86244.965       184.48 
Loop time of 1.15633e-05 on 4 procs for 0 steps with 8 atoms

105.9% CPU use with 4 MPI tasks x 1 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   |            | 1.156e-05  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  140 ave 350 max 70 min
Histogram: 3 0 0 0 0 0 0 0 0 1

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
23.0599999999998 -3.42937026312516

next 		i
jump 		SELF 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 1.00129926521177 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00129926521177 y scale 1.00129926521177 z scale ${scale} remap
change_box 	all x scale 1.00129926521177 y scale 1.00129926521177 z scale 1.00129926521177 remap
  triclinic box = (-0.135618 -0.13192 -0.13192) to (5.56445 5.56076 5.56076) with tilt (0 0 0)
  triclinic box = (-0.135618 -0.135618 -0.13192) to (5.56445 5.56445 5.56076) with tilt (0 0 0)
  triclinic box = (-0.135618 -0.135618 -0.135618) to (5.56445 5.56445 5.56445) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.472674    81610.635        185.2 
Loop time of 1.15633e-05 on 4 procs for 0 steps with 8 atoms

93.0% CPU use with 4 MPI tasks x 1 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   |            | 1.156e-05  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  140 ave 350 max 70 min
Histogram: 3 0 0 0 0 0 0 0 0 1

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
23.1499999999995 -3.43408424864333

next 		i
jump 		SELF 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 1.00129422059873 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00129422059873 y scale 1.00129422059873 z scale ${scale} remap
change_box 	all x scale 1.00129422059873 y scale 1.00129422059873 z scale 1.00129422059873 remap
  triclinic box = (-0.139307 -0.135618 -0.135618) to (5.56814 5.56445 5.56445) with tilt (0 0 0)
  triclinic box = (-0.139307 -0.139307 -0.135618) to (5.56814 5.56814 5.56445) with tilt (0 0 0)
  triclinic box = (-0.139307 -0.139307 -0.139307) to (5.56814 5.56814 5.56814) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.508329    77089.873       185.92 
Loop time of 1.15037e-05 on 4 procs for 0 steps with 8 atoms

95.6% CPU use with 4 MPI tasks x 1 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   |            | 1.15e-05   |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  140 ave 350 max 70 min
Histogram: 3 0 0 0 0 0 0 0 0 1

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
23.2399999999998 -3.43854111065203

next 		i
jump 		SELF 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 1.00128921500731 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00128921500731 y scale 1.00128921500731 z scale ${scale} remap
change_box 	all x scale 1.00128921500731 y scale 1.00128921500731 z scale 1.00128921500731 remap
  triclinic box = (-0.142986 -0.139307 -0.139307) to (5.57182 5.56814 5.56814) with tilt (0 0 0)
  triclinic box = (-0.142986 -0.142986 -0.139307) to (5.57182 5.57182 5.56814) with tilt (0 0 0)
  triclinic box = (-0.142986 -0.142986 -0.142986) to (5.57182 5.57182 5.57182) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.541977    72679.744       186.64 
Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms

139.8% CPU use with 4 MPI tasks x 1 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   |            | 1.431e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  140 ave 350 max 70 min
Histogram: 3 0 0 0 0 0 0 0 0 1

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
23.3299999999999 -3.44274714722931

next 		i
jump 		SELF 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 1.0012842479865 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.0012842479865 y scale 1.0012842479865 z scale ${scale} remap
change_box 	all x scale 1.0012842479865 y scale 1.0012842479865 z scale 1.0012842479865 remap
  triclinic box = (-0.146656 -0.142986 -0.142986) to (5.57549 5.57182 5.57182) with tilt (0 0 0)
  triclinic box = (-0.146656 -0.146656 -0.142986) to (5.57549 5.57549 5.57182) with tilt (0 0 0)
  triclinic box = (-0.146656 -0.146656 -0.146656) to (5.57549 5.57549 5.57549) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.573668    68377.396       187.36 
Loop time of 1.54972e-06 on 4 procs for 0 steps with 8 atoms

112.9% CPU use with 4 MPI tasks x 1 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   |            | 1.55e-06   |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
23.4199999999997 -3.44670849623452

next 		i
jump 		SELF 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 1.00127931909221 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00127931909221 y scale 1.00127931909221 z scale ${scale} remap
change_box 	all x scale 1.00127931909221 y scale 1.00127931909221 z scale 1.00127931909221 remap
  triclinic box = (-0.150316 -0.146656 -0.146656) to (5.57915 5.57549 5.57549) with tilt (0 0 0)
  triclinic box = (-0.150316 -0.150316 -0.146656) to (5.57915 5.57915 5.57549) with tilt (0 0 0)
  triclinic box = (-0.150316 -0.150316 -0.150316) to (5.57915 5.57915 5.57915) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.603449    64180.063       188.08 
Loop time of 1.3113e-06 on 4 procs for 0 steps with 8 atoms

152.5% CPU use with 4 MPI tasks x 1 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   |            | 1.311e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
23.5100000000001 -3.45043112723527

next 		i
jump 		SELF 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 1.00127442788711 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00127442788711 y scale 1.00127442788711 z scale ${scale} remap
change_box 	all x scale 1.00127442788711 y scale 1.00127442788711 z scale 1.00127442788711 remap
  triclinic box = (-0.153967 -0.150316 -0.150316) to (5.5828 5.57915 5.57915) with tilt (0 0 0)
  triclinic box = (-0.153967 -0.153967 -0.150316) to (5.5828 5.5828 5.57915) with tilt (0 0 0)
  triclinic box = (-0.153967 -0.153967 -0.153967) to (5.5828 5.5828 5.5828) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.631367    60085.061        188.8 
Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms

122.3% CPU use with 4 MPI tasks x 1 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   |            | 1.431e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
23.5999999999998 -3.45392085701917

next 		i
jump 		SELF 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 1.00126957394058 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00126957394058 y scale 1.00126957394058 z scale ${scale} remap
change_box 	all x scale 1.00126957394058 y scale 1.00126957394058 z scale 1.00126957394058 remap
  triclinic box = (-0.157608 -0.153967 -0.153967) to (5.58644 5.5828 5.5828) with tilt (0 0 0)
  triclinic box = (-0.157608 -0.157608 -0.153967) to (5.58644 5.58644 5.5828) with tilt (0 0 0)
  triclinic box = (-0.157608 -0.157608 -0.157608) to (5.58644 5.58644 5.58644) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.657467    56089.766       189.52 
Loop time of 8.28505e-06 on 4 procs for 0 steps with 8 atoms

105.6% CPU use with 4 MPI tasks x 1 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   |            | 8.285e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
23.6899999999998 -3.45718337884913

next 		i
jump 		SELF 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 1.0012647568285 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.0012647568285 y scale 1.0012647568285 z scale ${scale} remap
change_box 	all x scale 1.0012647568285 y scale 1.0012647568285 z scale 1.0012647568285 remap
  triclinic box = (-0.161241 -0.157608 -0.157608) to (5.59008 5.58644 5.58644) with tilt (0 0 0)
  triclinic box = (-0.161241 -0.161241 -0.157608) to (5.59008 5.59008 5.58644) with tilt (0 0 0)
  triclinic box = (-0.161241 -0.161241 -0.161241) to (5.59008 5.59008 5.59008) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.681794    52191.647       190.24 
Loop time of 8.46386e-06 on 4 procs for 0 steps with 8 atoms

106.3% CPU use with 4 MPI tasks x 1 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   |            | 8.464e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
23.78 -3.46022420465504

next 		i
jump 		SELF 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 1.00125997613317 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00125997613317 y scale 1.00125997613317 z scale ${scale} remap
change_box 	all x scale 1.00125997613317 y scale 1.00125997613317 z scale 1.00125997613317 remap
  triclinic box = (-0.164864 -0.161241 -0.161241) to (5.5937 5.59008 5.59008) with tilt (0 0 0)
  triclinic box = (-0.164864 -0.164864 -0.161241) to (5.5937 5.5937 5.59008) with tilt (0 0 0)
  triclinic box = (-0.164864 -0.164864 -0.164864) to (5.5937 5.5937 5.5937) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0    -27.70439    48388.232       190.96 
Loop time of 8.52346e-06 on 4 procs for 0 steps with 8 atoms

96.8% CPU use with 4 MPI tasks x 1 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   |            | 8.523e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
23.8699999999999 -3.46304873498094

next 		i
jump 		SELF 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 1.00125523144319 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00125523144319 y scale 1.00125523144319 z scale ${scale} remap
change_box 	all x scale 1.00125523144319 y scale 1.00125523144319 z scale 1.00125523144319 remap
  triclinic box = (-0.168478 -0.164864 -0.164864) to (5.59731 5.5937 5.5937) with tilt (0 0 0)
  triclinic box = (-0.168478 -0.168478 -0.164864) to (5.59731 5.59731 5.5937) with tilt (0 0 0)
  triclinic box = (-0.168478 -0.168478 -0.168478) to (5.59731 5.59731 5.59731) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.725298    44677.126       191.68 
Loop time of 8.64267e-06 on 4 procs for 0 steps with 8 atoms

86.8% CPU use with 4 MPI tasks x 1 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   |            | 8.643e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
23.9599999999996 -3.46566221328401

next 		i
jump 		SELF 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 1.00125052235334 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00125052235334 y scale 1.00125052235334 z scale ${scale} remap
change_box 	all x scale 1.00125052235334 y scale 1.00125052235334 z scale 1.00125052235334 remap
  triclinic box = (-0.172083 -0.168478 -0.168478) to (5.60092 5.59731 5.59731) with tilt (0 0 0)
  triclinic box = (-0.172083 -0.172083 -0.168478) to (5.60092 5.60092 5.59731) with tilt (0 0 0)
  triclinic box = (-0.172083 -0.172083 -0.172083) to (5.60092 5.60092 5.60092) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.744558    41055.991        192.4 
Loop time of 8.46386e-06 on 4 procs for 0 steps with 8 atoms

94.5% CPU use with 4 MPI tasks x 1 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   |            | 8.464e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
24.0499999999997 -3.46806977472626

next 		i
jump 		SELF 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 1.00124584846443 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00124584846443 y scale 1.00124584846443 z scale ${scale} remap
change_box 	all x scale 1.00124584846443 y scale 1.00124584846443 z scale 1.00124584846443 remap
  triclinic box = (-0.175679 -0.172083 -0.172083) to (5.60451 5.60092 5.60092) with tilt (0 0 0)
  triclinic box = (-0.175679 -0.175679 -0.172083) to (5.60451 5.60451 5.60092) with tilt (0 0 0)
  triclinic box = (-0.175679 -0.175679 -0.175679) to (5.60451 5.60451 5.60451) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.762211    37522.574       193.12 
Loop time of 8.22544e-06 on 4 procs for 0 steps with 8 atoms

94.2% CPU use with 4 MPI tasks x 1 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   |            | 8.225e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
24.1399999999998 -3.47027638084147

next 		i
jump 		SELF 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 1.00124120938324 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00124120938324 y scale 1.00124120938324 z scale ${scale} remap
change_box 	all x scale 1.00124120938324 y scale 1.00124120938324 z scale 1.00124120938324 remap
  triclinic box = (-0.179267 -0.175679 -0.175679) to (5.6081 5.60451 5.60451) with tilt (0 0 0)
  triclinic box = (-0.179267 -0.179267 -0.175679) to (5.6081 5.6081 5.60451) with tilt (0 0 0)
  triclinic box = (-0.179267 -0.179267 -0.179267) to (5.6081 5.6081 5.6081) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.778295     34074.66       193.84 
Loop time of 8.40425e-06 on 4 procs for 0 steps with 8 atoms

107.1% CPU use with 4 MPI tasks x 1 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   |            | 8.404e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
24.2299999999998 -3.47228692286952

next 		i
jump 		SELF 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 1.00123660472238 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00123660472238 y scale 1.00123660472238 z scale ${scale} remap
change_box 	all x scale 1.00123660472238 y scale 1.00123660472238 z scale 1.00123660472238 remap
  triclinic box = (-0.182845 -0.179267 -0.179267) to (5.61168 5.6081 5.6081) with tilt (0 0 0)
  triclinic box = (-0.182845 -0.182845 -0.179267) to (5.61168 5.61168 5.6081) with tilt (0 0 0)
  triclinic box = (-0.182845 -0.182845 -0.182845) to (5.61168 5.61168 5.61168) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.792849    30710.111       194.56 
Loop time of 8.76188e-06 on 4 procs for 0 steps with 8 atoms

97.0% CPU use with 4 MPI tasks x 1 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   |            | 8.762e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
24.3199999999999 -3.47410613611888

next 		i
jump 		SELF 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 1.00123203410018 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00123203410018 y scale 1.00123203410018 z scale ${scale} remap
change_box 	all x scale 1.00123203410018 y scale 1.00123203410018 z scale 1.00123203410018 remap
  triclinic box = (-0.186414 -0.182845 -0.182845) to (5.61525 5.61168 5.61168) with tilt (0 0 0)
  triclinic box = (-0.186414 -0.186414 -0.182845) to (5.61525 5.61525 5.61168) with tilt (0 0 0)
  triclinic box = (-0.186414 -0.186414 -0.186414) to (5.61525 5.61525 5.61525) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.805909    27426.844       195.28 
Loop time of 8.34465e-06 on 4 procs for 0 steps with 8 atoms

98.9% CPU use with 4 MPI tasks x 1 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   |            | 8.345e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
24.4099999999996 -3.47573864495606

next 		i
jump 		SELF 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 1.00122749714061 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00122749714061 y scale 1.00122749714061 z scale ${scale} remap
change_box 	all x scale 1.00122749714061 y scale 1.00122749714061 z scale 1.00122749714061 remap
  triclinic box = (-0.189975 -0.186414 -0.186414) to (5.61881 5.61525 5.61525) with tilt (0 0 0)
  triclinic box = (-0.189975 -0.189975 -0.186414) to (5.61881 5.61881 5.61525) with tilt (0 0 0)
  triclinic box = (-0.189975 -0.189975 -0.189975) to (5.61881 5.61881 5.61881) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.817512    24222.839          196 
Loop time of 8.58307e-06 on 4 procs for 0 steps with 8 atoms

99.0% CPU use with 4 MPI tasks x 1 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   |            | 8.583e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
24.4999999999996 -3.47718895065578

next 		i
jump 		SELF 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 1.00122299347313 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00122299347313 y scale 1.00122299347313 z scale ${scale} remap
change_box 	all x scale 1.00122299347313 y scale 1.00122299347313 z scale 1.00122299347313 remap
  triclinic box = (-0.193527 -0.189975 -0.189975) to (5.62236 5.61881 5.61881) with tilt (0 0 0)
  triclinic box = (-0.193527 -0.193527 -0.189975) to (5.62236 5.62236 5.61881) with tilt (0 0 0)
  triclinic box = (-0.193527 -0.193527 -0.193527) to (5.62236 5.62236 5.62236) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.827692    21096.122       196.72 
Loop time of 8.22544e-06 on 4 procs for 0 steps with 8 atoms

106.4% CPU use with 4 MPI tasks x 1 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   |            | 8.225e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
24.5899999999993 -3.47846145685936

next 		i
jump 		SELF 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 1.00121852273265 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00121852273265 y scale 1.00121852273265 z scale ${scale} remap
change_box 	all x scale 1.00121852273265 y scale 1.00121852273265 z scale 1.00121852273265 remap
  triclinic box = (-0.197071 -0.193527 -0.193527) to (5.62591 5.62236 5.62236) with tilt (0 0 0)
  triclinic box = (-0.197071 -0.197071 -0.193527) to (5.62591 5.62591 5.62236) with tilt (0 0 0)
  triclinic box = (-0.197071 -0.197071 -0.197071) to (5.62591 5.62591 5.62591) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.836484    18044.777       197.44 
Loop time of 8.52346e-06 on 4 procs for 0 steps with 8 atoms

108.5% CPU use with 4 MPI tasks x 1 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   |            | 8.523e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
24.6799999999993 -3.47956045032069

next 		i
jump 		SELF 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 1.00121408455937 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00121408455937 y scale 1.00121408455937 z scale ${scale} remap
change_box 	all x scale 1.00121408455937 y scale 1.00121408455937 z scale 1.00121408455937 remap
  triclinic box = (-0.200605 -0.197071 -0.197071) to (5.62944 5.62591 5.62591) with tilt (0 0 0)
  triclinic box = (-0.200605 -0.200605 -0.197071) to (5.62944 5.62944 5.62591) with tilt (0 0 0)
  triclinic box = (-0.200605 -0.200605 -0.200605) to (5.62944 5.62944 5.62944) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.843921    15066.943       198.16 
Loop time of 8.34465e-06 on 4 procs for 0 steps with 8 atoms

107.9% CPU use with 4 MPI tasks x 1 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   |            | 8.345e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
24.769999999999 -3.48049011315107

next 		i
jump 		SELF 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 1.00120967859874 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00120967859874 y scale 1.00120967859874 z scale ${scale} remap
change_box 	all x scale 1.00120967859874 y scale 1.00120967859874 z scale 1.00120967859874 remap
  triclinic box = (-0.204132 -0.200605 -0.200605) to (5.63297 5.62944 5.62944) with tilt (0 0 0)
  triclinic box = (-0.204132 -0.204132 -0.200605) to (5.63297 5.63297 5.62944) with tilt (0 0 0)
  triclinic box = (-0.204132 -0.204132 -0.204132) to (5.63297 5.63297 5.63297) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.850036    12160.806       198.88 
Loop time of 1.72853e-06 on 4 procs for 0 steps with 8 atoms

130.2% CPU use with 4 MPI tasks x 1 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   |            | 1.729e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
24.859999999999 -3.48125452393207

next 		i
jump 		SELF 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 1.00120530450131 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00120530450131 y scale 1.00120530450131 z scale ${scale} remap
change_box 	all x scale 1.00120530450131 y scale 1.00120530450131 z scale 1.00120530450131 remap
  triclinic box = (-0.207649 -0.204132 -0.204132) to (5.63648 5.63297 5.63297) with tilt (0 0 0)
  triclinic box = (-0.207649 -0.207649 -0.204132) to (5.63648 5.63648 5.63297) with tilt (0 0 0)
  triclinic box = (-0.207649 -0.207649 -0.207649) to (5.63648 5.63648 5.63648) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.854861    9324.6056        199.6 
Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms

122.3% CPU use with 4 MPI tasks x 1 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   |            | 1.431e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
24.9499999999988 -3.48185765523849

next 		i
jump 		SELF 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 1.00120096192269 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00120096192269 y scale 1.00120096192269 z scale ${scale} remap
change_box 	all x scale 1.00120096192269 y scale 1.00120096192269 z scale 1.00120096192269 remap
  triclinic box = (-0.211159 -0.207649 -0.207649) to (5.63999 5.63648 5.63648) with tilt (0 0 0)
  triclinic box = (-0.211159 -0.211159 -0.207649) to (5.63999 5.63999 5.63648) with tilt (0 0 0)
  triclinic box = (-0.211159 -0.211159 -0.211159) to (5.63999 5.63999 5.63999) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.858427    6556.6252       200.32 
Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms

89.9% CPU use with 4 MPI tasks x 1 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   |            | 1.669e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
25.0399999999985 -3.48230338941067

next 		i
jump 		SELF 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 1.00119665052343 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00119665052343 y scale 1.00119665052343 z scale ${scale} remap
change_box 	all x scale 1.00119665052343 y scale 1.00119665052343 z scale 1.00119665052343 remap
  triclinic box = (-0.21466 -0.211159 -0.211159) to (5.64349 5.63999 5.63999) with tilt (0 0 0)
  triclinic box = (-0.21466 -0.21466 -0.211159) to (5.64349 5.64349 5.63999) with tilt (0 0 0)
  triclinic box = (-0.21466 -0.21466 -0.21466) to (5.64349 5.64349 5.64349) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.860764     3855.194       201.04 
Loop time of 1.96695e-06 on 4 procs for 0 steps with 8 atoms

101.7% CPU use with 4 MPI tasks x 1 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   |            | 1.967e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
25.1299999999987 -3.48259551601696

next 		i
jump 		SELF 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 1.00119236996892 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00119236996892 y scale 1.00119236996892 z scale ${scale} remap
change_box 	all x scale 1.00119236996892 y scale 1.00119236996892 z scale 1.00119236996892 remap
  triclinic box = (-0.218152 -0.21466 -0.21466) to (5.64699 5.64349 5.64349) with tilt (0 0 0)
  triclinic box = (-0.218152 -0.218152 -0.21466) to (5.64699 5.64699 5.64349) with tilt (0 0 0)
  triclinic box = (-0.218152 -0.218152 -0.218152) to (5.64699 5.64699 5.64699) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.861902     1218.687       201.76 
Loop time of 8.22544e-06 on 4 procs for 0 steps with 8 atoms

100.3% CPU use with 4 MPI tasks x 1 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   |            | 8.225e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
25.2199999999989 -3.48273772892893

next 		i
jump 		SELF 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 1.00118811992934 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00118811992934 y scale 1.00118811992934 z scale ${scale} remap
change_box 	all x scale 1.00118811992934 y scale 1.00118811992934 z scale 1.00118811992934 remap
  triclinic box = (-0.221636 -0.218152 -0.218152) to (5.65047 5.64699 5.64699) with tilt (0 0 0)
  triclinic box = (-0.221636 -0.221636 -0.218152) to (5.65047 5.65047 5.64699) with tilt (0 0 0)
  triclinic box = (-0.221636 -0.221636 -0.221636) to (5.65047 5.65047 5.65047) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.861869   -1354.4715       202.48 
Loop time of 8.40425e-06 on 4 procs for 0 steps with 8 atoms

98.2% CPU use with 4 MPI tasks x 1 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   |            | 8.404e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
25.3099999999989 -3.48273361951236

next 		i
jump 		SELF 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 1.00118390007955 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00118390007955 y scale 1.00118390007955 z scale ${scale} remap
change_box 	all x scale 1.00118390007955 y scale 1.00118390007955 z scale 1.00118390007955 remap
  triclinic box = (-0.225112 -0.221636 -0.221636) to (5.65395 5.65047 5.65047) with tilt (0 0 0)
  triclinic box = (-0.225112 -0.225112 -0.221636) to (5.65395 5.65395 5.65047) with tilt (0 0 0)
  triclinic box = (-0.225112 -0.225112 -0.225112) to (5.65395 5.65395 5.65395) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.860694   -3865.8233        203.2 
Loop time of 8.22544e-06 on 4 procs for 0 steps with 8 atoms

106.4% CPU use with 4 MPI tasks x 1 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   |            | 8.225e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
25.3999999999989 -3.48258671105011

next 		i
jump 		SELF 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 1.00117971009901 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00117971009901 y scale 1.00117971009901 z scale ${scale} remap
change_box 	all x scale 1.00117971009901 y scale 1.00117971009901 z scale 1.00117971009901 remap
  triclinic box = (-0.22858 -0.225112 -0.225112) to (5.65742 5.65395 5.65395) with tilt (0 0 0)
  triclinic box = (-0.22858 -0.22858 -0.225112) to (5.65742 5.65742 5.65395) with tilt (0 0 0)
  triclinic box = (-0.22858 -0.22858 -0.22858) to (5.65742 5.65742 5.65742) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.858403   -6316.8674       203.92 
Loop time of 8.16584e-06 on 4 procs for 0 steps with 8 atoms

104.1% CPU use with 4 MPI tasks x 1 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   |            | 8.166e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
25.4899999999987 -3.48230043625636

next 		i
jump 		SELF 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 1.00117554967171 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00117554967171 y scale 1.00117554967171 z scale ${scale} remap
change_box 	all x scale 1.00117554967171 y scale 1.00117554967171 z scale 1.00117554967171 remap
  triclinic box = (-0.23204 -0.22858 -0.22858) to (5.66088 5.65742 5.65742) with tilt (0 0 0)
  triclinic box = (-0.23204 -0.23204 -0.22858) to (5.66088 5.66088 5.65742) with tilt (0 0 0)
  triclinic box = (-0.23204 -0.23204 -0.23204) to (5.66088 5.66088 5.66088) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.855025   -8709.0557       204.64 
Loop time of 8.10623e-06 on 4 procs for 0 steps with 8 atoms

95.6% CPU use with 4 MPI tasks x 1 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   |            | 8.106e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
25.5799999999985 -3.48187813151954

next 		i
jump 		SELF 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 1.00117141848607 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00117141848607 y scale 1.00117141848607 z scale ${scale} remap
change_box 	all x scale 1.00117141848607 y scale 1.00117141848607 z scale 1.00117141848607 remap
  triclinic box = (-0.235491 -0.23204 -0.23204) to (5.66433 5.66088 5.66088) with tilt (0 0 0)
  triclinic box = (-0.235491 -0.235491 -0.23204) to (5.66433 5.66433 5.66088) with tilt (0 0 0)
  triclinic box = (-0.235491 -0.235491 -0.235491) to (5.66433 5.66433 5.66433) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.850585   -11043.813       205.36 
Loop time of 8.10623e-06 on 4 procs for 0 steps with 8 atoms

107.9% CPU use with 4 MPI tasks x 1 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   |            | 8.106e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
25.6699999999982 -3.48132307290237

next 		i
jump 		SELF 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 1.00116731623489 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00116731623489 y scale 1.00116731623489 z scale ${scale} remap
change_box 	all x scale 1.00116731623489 y scale 1.00116731623489 z scale 1.00116731623489 remap
  triclinic box = (-0.238935 -0.235491 -0.235491) to (5.66777 5.66433 5.66433) with tilt (0 0 0)
  triclinic box = (-0.238935 -0.238935 -0.235491) to (5.66777 5.66777 5.66433) with tilt (0 0 0)
  triclinic box = (-0.238935 -0.238935 -0.238935) to (5.66777 5.66777 5.66777) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.845108   -13322.517       206.08 
Loop time of 8.22544e-06 on 4 procs for 0 steps with 8 atoms

109.4% CPU use with 4 MPI tasks x 1 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   |            | 8.225e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
25.7599999999983 -3.48063844047623

next 		i
jump 		SELF 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 1.00116324261524 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00116324261524 y scale 1.00116324261524 z scale ${scale} remap
change_box 	all x scale 1.00116324261524 y scale 1.00116324261524 z scale 1.00116324261524 remap
  triclinic box = (-0.24237 -0.238935 -0.238935) to (5.67121 5.66777 5.66777) with tilt (0 0 0)
  triclinic box = (-0.24237 -0.24237 -0.238935) to (5.67121 5.67121 5.66777) with tilt (0 0 0)
  triclinic box = (-0.24237 -0.24237 -0.24237) to (5.67121 5.67121 5.67121) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.838619   -15546.513        206.8 
Loop time of 8.40425e-06 on 4 procs for 0 steps with 8 atoms

107.1% CPU use with 4 MPI tasks x 1 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   |            | 8.404e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
25.8499999999986 -3.47982734781166

next 		i
jump 		SELF 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 1.00115919732841 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00115919732841 y scale 1.00115919732841 z scale ${scale} remap
change_box 	all x scale 1.00115919732841 y scale 1.00115919732841 z scale 1.00115919732841 remap
  triclinic box = (-0.245798 -0.24237 -0.24237) to (5.67463 5.67121 5.67121) with tilt (0 0 0)
  triclinic box = (-0.245798 -0.245798 -0.24237) to (5.67463 5.67463 5.67121) with tilt (0 0 0)
  triclinic box = (-0.245798 -0.245798 -0.245798) to (5.67463 5.67463 5.67463) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.831143   -17717.114       207.52 
Loop time of 8.52346e-06 on 4 procs for 0 steps with 8 atoms

102.7% CPU use with 4 MPI tasks x 1 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   |            | 8.523e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
25.9399999999987 -3.4788928354531

next 		i
jump 		SELF 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 1.00115518007984 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00115518007984 y scale 1.00115518007984 z scale ${scale} remap
change_box 	all x scale 1.00115518007984 y scale 1.00115518007984 z scale 1.00115518007984 remap
  triclinic box = (-0.249217 -0.245798 -0.245798) to (5.67805 5.67463 5.67463) with tilt (0 0 0)
  triclinic box = (-0.249217 -0.249217 -0.245798) to (5.67805 5.67805 5.67463) with tilt (0 0 0)
  triclinic box = (-0.249217 -0.249217 -0.249217) to (5.67805 5.67805 5.67805) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.822703   -19835.592       208.24 
Loop time of 8.34465e-06 on 4 procs for 0 steps with 8 atoms

92.9% CPU use with 4 MPI tasks x 1 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   |            | 8.345e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
26.0299999999988 -3.47783785850754

next 		i
jump 		SELF 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 1.00115119057903 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00115119057903 y scale 1.00115119057903 z scale ${scale} remap
change_box 	all x scale 1.00115119057903 y scale 1.00115119057903 z scale 1.00115119057903 remap
  triclinic box = (-0.252629 -0.249217 -0.249217) to (5.68146 5.67805 5.67805) with tilt (0 0 0)
  triclinic box = (-0.252629 -0.252629 -0.249217) to (5.68146 5.68146 5.67805) with tilt (0 0 0)
  triclinic box = (-0.252629 -0.252629 -0.252629) to (5.68146 5.68146 5.68146) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.813323   -21903.187       208.96 
Loop time of 8.28505e-06 on 4 procs for 0 steps with 8 atoms

96.6% CPU use with 4 MPI tasks x 1 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   |            | 8.285e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
26.1199999999987 -3.47666531294407

next 		i
jump 		SELF 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 1.00114722853949 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00114722853949 y scale 1.00114722853949 z scale ${scale} remap
change_box 	all x scale 1.00114722853949 y scale 1.00114722853949 z scale 1.00114722853949 remap
  triclinic box = (-0.256033 -0.252629 -0.252629) to (5.68487 5.68146 5.68146) with tilt (0 0 0)
  triclinic box = (-0.256033 -0.256033 -0.252629) to (5.68487 5.68487 5.68146) with tilt (0 0 0)
  triclinic box = (-0.256033 -0.256033 -0.256033) to (5.68487 5.68487 5.68487) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.803024   -23921.114       209.68 
Loop time of 8.16584e-06 on 4 procs for 0 steps with 8 atoms

104.1% CPU use with 4 MPI tasks x 1 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   |            | 8.166e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
26.209999999999 -3.47537802512348

next 		i
jump 		SELF 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 1.00114329367864 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00114329367864 y scale 1.00114329367864 z scale ${scale} remap
change_box 	all x scale 1.00114329367864 y scale 1.00114329367864 z scale 1.00114329367864 remap
  triclinic box = (-0.259429 -0.256033 -0.256033) to (5.68826 5.68487 5.68487) with tilt (0 0 0)
  triclinic box = (-0.259429 -0.259429 -0.256033) to (5.68826 5.68826 5.68487) with tilt (0 0 0)
  triclinic box = (-0.259429 -0.259429 -0.259429) to (5.68826 5.68826 5.68826) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0    -27.79183   -25890.548        210.4 
Loop time of 8.88109e-06 on 4 procs for 0 steps with 8 atoms

107.0% CPU use with 4 MPI tasks x 1 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   |            | 8.881e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
26.2999999999991 -3.47397875178696

next 		i
jump 		SELF 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 1.00113938571778 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00113938571778 y scale 1.00113938571778 z scale ${scale} remap
change_box 	all x scale 1.00113938571778 y scale 1.00113938571778 z scale 1.00113938571778 remap
  triclinic box = (-0.262817 -0.259429 -0.259429) to (5.69165 5.68826 5.68826) with tilt (0 0 0)
  triclinic box = (-0.262817 -0.262817 -0.259429) to (5.69165 5.69165 5.68826) with tilt (0 0 0)
  triclinic box = (-0.262817 -0.262817 -0.262817) to (5.69165 5.69165 5.69165) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.779761   -27812.637       211.12 
Loop time of 8.40425e-06 on 4 procs for 0 steps with 8 atoms

101.1% CPU use with 4 MPI tasks x 1 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   |            | 8.404e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
26.3899999999989 -3.47247018229518

next 		i
jump 		SELF 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 1.00113550438201 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00113550438201 y scale 1.00113550438201 z scale ${scale} remap
change_box 	all x scale 1.00113550438201 y scale 1.00113550438201 z scale 1.00113550438201 remap
  triclinic box = (-0.266198 -0.262817 -0.262817) to (5.69503 5.69165 5.69165) with tilt (0 0 0)
  triclinic box = (-0.266198 -0.266198 -0.262817) to (5.69503 5.69503 5.69165) with tilt (0 0 0)
  triclinic box = (-0.266198 -0.266198 -0.266198) to (5.69503 5.69503 5.69503) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0    -27.76684     -29688.5       211.84 
Loop time of 1.49012e-06 on 4 procs for 0 steps with 8 atoms

83.9% CPU use with 4 MPI tasks x 1 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   |            | 1.49e-06   |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
26.4799999999987 -3.47085494585666

next 		i
jump 		SELF 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 1.00113164940016 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00113164940016 y scale 1.00113164940016 z scale ${scale} remap
change_box 	all x scale 1.00113164940016 y scale 1.00113164940016 z scale 1.00113164940016 remap
  triclinic box = (-0.269571 -0.266198 -0.266198) to (5.69841 5.69503 5.69503) with tilt (0 0 0)
  triclinic box = (-0.269571 -0.269571 -0.266198) to (5.69841 5.69841 5.69503) with tilt (0 0 0)
  triclinic box = (-0.269571 -0.269571 -0.269571) to (5.69841 5.69841 5.69841) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.753085   -31519.225       212.56 
Loop time of 1.37091e-06 on 4 procs for 0 steps with 8 atoms

145.9% CPU use with 4 MPI tasks x 1 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   |            | 1.371e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
26.5699999999991 -3.46913560879052

next 		i
jump 		SELF 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 1.00112782050471 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00112782050471 y scale 1.00112782050471 z scale ${scale} remap
change_box 	all x scale 1.00112782050471 y scale 1.00112782050471 z scale 1.00112782050471 remap
  triclinic box = (-0.272937 -0.269571 -0.269571) to (5.70177 5.69841 5.69841) with tilt (0 0 0)
  triclinic box = (-0.272937 -0.272937 -0.269571) to (5.70177 5.70177 5.69841) with tilt (0 0 0)
  triclinic box = (-0.272937 -0.272937 -0.272937) to (5.70177 5.70177 5.70177) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.738517   -33305.874       213.28 
Loop time of 1.60933e-06 on 4 procs for 0 steps with 8 atoms

124.3% CPU use with 4 MPI tasks x 1 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   |            | 1.609e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
26.6599999999992 -3.46731467512286

next 		i
jump 		SELF 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 1.00112401743178 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00112401743178 y scale 1.00112401743178 z scale ${scale} remap
change_box 	all x scale 1.00112401743178 y scale 1.00112401743178 z scale 1.00112401743178 remap
  triclinic box = (-0.276294 -0.272937 -0.272937) to (5.70513 5.70177 5.70177) with tilt (0 0 0)
  triclinic box = (-0.276294 -0.276294 -0.272937) to (5.70513 5.70513 5.70177) with tilt (0 0 0)
  triclinic box = (-0.276294 -0.276294 -0.276294) to (5.70513 5.70513 5.70513) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.723157   -35049.482          214 
Loop time of 0.00103354 on 4 procs for 0 steps with 8 atoms

96.4% CPU use with 4 MPI tasks x 1 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   |            | 0.001034   |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
26.7499999999995 -3.46539459282743

next 		i
jump 		SELF 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 1.00112023992101 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00112023992101 y scale 1.00112023992101 z scale ${scale} remap
change_box 	all x scale 1.00112023992101 y scale 1.00112023992101 z scale 1.00112023992101 remap
  triclinic box = (-0.279645 -0.276294 -0.276294) to (5.70848 5.70513 5.70513) with tilt (0 0 0)
  triclinic box = (-0.279645 -0.279645 -0.276294) to (5.70848 5.70848 5.70513) with tilt (0 0 0)
  triclinic box = (-0.279645 -0.279645 -0.279645) to (5.70848 5.70848 5.70848) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.707022   -36751.056       214.72 
Loop time of 8.46386e-06 on 4 procs for 0 steps with 8 atoms

97.5% CPU use with 4 MPI tasks x 1 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   |            | 8.464e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
26.8399999999993 -3.46337775356197

next 		i
jump 		SELF 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 1.00111648771556 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00111648771556 y scale 1.00111648771556 z scale ${scale} remap
change_box 	all x scale 1.00111648771556 y scale 1.00111648771556 z scale 1.00111648771556 remap
  triclinic box = (-0.282988 -0.279645 -0.279645) to (5.71182 5.70848 5.70848) with tilt (0 0 0)
  triclinic box = (-0.282988 -0.282988 -0.279645) to (5.71182 5.71182 5.70848) with tilt (0 0 0)
  triclinic box = (-0.282988 -0.282988 -0.282988) to (5.71182 5.71182 5.71182) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.690132   -38411.578       215.44 
Loop time of 8.04663e-06 on 4 procs for 0 steps with 8 atoms

108.7% CPU use with 4 MPI tasks x 1 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   |            | 8.047e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
26.9299999999997 -3.46126648748863

next 		i
jump 		SELF 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 1.00111276056198 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00111276056198 y scale 1.00111276056198 z scale ${scale} remap
change_box 	all x scale 1.00111276056198 y scale 1.00111276056198 z scale 1.00111276056198 remap
  triclinic box = (-0.286323 -0.282988 -0.282988) to (5.71516 5.71182 5.71182) with tilt (0 0 0)
  triclinic box = (-0.286323 -0.286323 -0.282988) to (5.71516 5.71516 5.71182) with tilt (0 0 0)
  triclinic box = (-0.286323 -0.286323 -0.286323) to (5.71516 5.71516 5.71516) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.672509   -39943.011       216.16 
Loop time of 8.40425e-06 on 4 procs for 0 steps with 8 atoms

107.1% CPU use with 4 MPI tasks x 1 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   |            | 8.404e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
27.0199999999998 -3.45906362671183

next 		i
jump 		SELF 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 1.00110905821022 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00110905821022 y scale 1.00110905821022 z scale ${scale} remap
change_box 	all x scale 1.00110905821022 y scale 1.00110905821022 z scale 1.00110905821022 remap
  triclinic box = (-0.289651 -0.286323 -0.286323) to (5.71849 5.71516 5.71516) with tilt (0 0 0)
  triclinic box = (-0.289651 -0.289651 -0.286323) to (5.71849 5.71849 5.71516) with tilt (0 0 0)
  triclinic box = (-0.289651 -0.289651 -0.289651) to (5.71849 5.71849 5.71849) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.654292   -41126.386       216.88 
Loop time of 8.04663e-06 on 4 procs for 0 steps with 8 atoms

105.6% CPU use with 4 MPI tasks x 1 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   |            | 8.047e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
27.1099999999995 -3.45678648558987

next 		i
jump 		SELF 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 1.00110538041355 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00110538041355 y scale 1.00110538041355 z scale ${scale} remap
change_box 	all x scale 1.00110538041355 y scale 1.00110538041355 z scale 1.00110538041355 remap
  triclinic box = (-0.292972 -0.289651 -0.289651) to (5.72181 5.71849 5.71849) with tilt (0 0 0)
  triclinic box = (-0.292972 -0.292972 -0.289651) to (5.72181 5.72181 5.71849) with tilt (0 0 0)
  triclinic box = (-0.292972 -0.292972 -0.292972) to (5.72181 5.72181 5.72181) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.635551   -42275.674        217.6 
Loop time of 8.16584e-06 on 4 procs for 0 steps with 8 atoms

104.1% CPU use with 4 MPI tasks x 1 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   |            | 8.166e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
27.1999999999992 -3.45444383380284

next 		i
jump 		SELF 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 1.00110172692849 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00110172692849 y scale 1.00110172692849 z scale ${scale} remap
change_box 	all x scale 1.00110172692849 y scale 1.00110172692849 z scale 1.00110172692849 remap
  triclinic box = (-0.296285 -0.292972 -0.292972) to (5.72512 5.72181 5.72181) with tilt (0 0 0)
  triclinic box = (-0.296285 -0.296285 -0.292972) to (5.72512 5.72512 5.72181) with tilt (0 0 0)
  triclinic box = (-0.296285 -0.296285 -0.296285) to (5.72512 5.72512 5.72512) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0     -27.6163   -43391.703       218.32 
Loop time of 8.34465e-06 on 4 procs for 0 steps with 8 atoms

104.9% CPU use with 4 MPI tasks x 1 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   |            | 8.345e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
27.2899999999996 -3.45203755585789

next 		i
jump 		SELF 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 1.00109809751476 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00109809751476 y scale 1.00109809751476 z scale ${scale} remap
change_box 	all x scale 1.00109809751476 y scale 1.00109809751476 z scale 1.00109809751476 remap
  triclinic box = (-0.299591 -0.296285 -0.296285) to (5.72843 5.72512 5.72512) with tilt (0 0 0)
  triclinic box = (-0.299591 -0.299591 -0.296285) to (5.72843 5.72843 5.72512) with tilt (0 0 0)
  triclinic box = (-0.299591 -0.299591 -0.299591) to (5.72843 5.72843 5.72843) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.596556    -44475.29       219.04 
Loop time of 8.28505e-06 on 4 procs for 0 steps with 8 atoms

93.5% CPU use with 4 MPI tasks x 1 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   |            | 8.285e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
27.3799999999999 -3.44956950476963

next 		i
jump 		SELF 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 1.00109449193525 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00109449193525 y scale 1.00109449193525 z scale ${scale} remap
change_box 	all x scale 1.00109449193525 y scale 1.00109449193525 z scale 1.00109449193525 remap
  triclinic box = (-0.30289 -0.299591 -0.299591) to (5.73172 5.72843 5.72843) with tilt (0 0 0)
  triclinic box = (-0.30289 -0.30289 -0.299591) to (5.73172 5.73172 5.72843) with tilt (0 0 0)
  triclinic box = (-0.30289 -0.30289 -0.30289) to (5.73172 5.73172 5.73172) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.576332   -45527.224       219.76 
Loop time of 8.34465e-06 on 4 procs for 0 steps with 8 atoms

56.9% CPU use with 4 MPI tasks x 1 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   |            | 8.345e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
27.4700000000001 -3.44704147575673

next 		i
jump 		SELF 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 1.00109090995595 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00109090995595 y scale 1.00109090995595 z scale ${scale} remap
change_box 	all x scale 1.00109090995595 y scale 1.00109090995595 z scale 1.00109090995595 remap
  triclinic box = (-0.306181 -0.30289 -0.30289) to (5.73502 5.73172 5.73172) with tilt (0 0 0)
  triclinic box = (-0.306181 -0.306181 -0.30289) to (5.73502 5.73502 5.73172) with tilt (0 0 0)
  triclinic box = (-0.306181 -0.306181 -0.306181) to (5.73502 5.73502 5.73502) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.555642   -46548.278       220.48 
Loop time of 8.52346e-06 on 4 procs for 0 steps with 8 atoms

96.8% CPU use with 4 MPI tasks x 1 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   |            | 8.523e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
27.5599999999998 -3.44445522830846

next 		i
jump 		SELF 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 1.00108735134592 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00108735134592 y scale 1.00108735134592 z scale ${scale} remap
change_box 	all x scale 1.00108735134592 y scale 1.00108735134592 z scale 1.00108735134592 remap
  triclinic box = (-0.309466 -0.306181 -0.306181) to (5.7383 5.73502 5.73502) with tilt (0 0 0)
  triclinic box = (-0.309466 -0.309466 -0.306181) to (5.7383 5.7383 5.73502) with tilt (0 0 0)
  triclinic box = (-0.309466 -0.309466 -0.309466) to (5.7383 5.7383 5.7383) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0     -27.5345   -47539.199        221.2 
Loop time of 8.46386e-06 on 4 procs for 0 steps with 8 atoms

106.3% CPU use with 4 MPI tasks x 1 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   |            | 8.464e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
27.6500000000002 -3.44181247282157

next 		i
jump 		SELF 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 1.00108381587718 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00108381587718 y scale 1.00108381587718 z scale ${scale} remap
change_box 	all x scale 1.00108381587718 y scale 1.00108381587718 z scale 1.00108381587718 remap
  triclinic box = (-0.312743 -0.309466 -0.309466) to (5.74158 5.7383 5.7383) with tilt (0 0 0)
  triclinic box = (-0.312743 -0.312743 -0.309466) to (5.74158 5.74158 5.7383) with tilt (0 0 0)
  triclinic box = (-0.312743 -0.312743 -0.312743) to (5.74158 5.74158 5.74158) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.512919   -48500.724       221.92 
Loop time of 8.28505e-06 on 4 procs for 0 steps with 8 atoms

108.6% CPU use with 4 MPI tasks x 1 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   |            | 8.285e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
27.74 -3.43911488401867

next 		i
jump 		SELF 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 1.00108030332476 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00108030332476 y scale 1.00108030332476 z scale ${scale} remap
change_box 	all x scale 1.00108030332476 y scale 1.00108030332476 z scale 1.00108030332476 remap
  triclinic box = (-0.316013 -0.312743 -0.312743) to (5.74485 5.74158 5.74158) with tilt (0 0 0)
  triclinic box = (-0.316013 -0.316013 -0.312743) to (5.74485 5.74485 5.74158) with tilt (0 0 0)
  triclinic box = (-0.316013 -0.316013 -0.316013) to (5.74485 5.74485 5.74485) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.490913   -49433.563       222.64 
Loop time of 8.58307e-06 on 4 procs for 0 steps with 8 atoms

93.2% CPU use with 4 MPI tasks x 1 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   |            | 8.583e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
27.8300000000003 -3.43636409078537

next 		i
jump 		SELF 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 1.00107681346655 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00107681346655 y scale 1.00107681346655 z scale ${scale} remap
change_box 	all x scale 1.00107681346655 y scale 1.00107681346655 z scale 1.00107681346655 remap
  triclinic box = (-0.319277 -0.316013 -0.316013) to (5.74811 5.74485 5.74485) with tilt (0 0 0)
  triclinic box = (-0.319277 -0.319277 -0.316013) to (5.74811 5.74811 5.74485) with tilt (0 0 0)
  triclinic box = (-0.319277 -0.319277 -0.319277) to (5.74811 5.74811 5.74811) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.468493   -50338.412       223.36 
Loop time of 1.49012e-06 on 4 procs for 0 steps with 8 atoms

134.2% CPU use with 4 MPI tasks x 1 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   |            | 1.49e-06   |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
27.9200000000003 -3.43356168585029

next 		i
jump 		SELF 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 1.00107334608333 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00107334608333 y scale 1.00107334608333 z scale ${scale} remap
change_box 	all x scale 1.00107334608333 y scale 1.00107334608333 z scale 1.00107334608333 remap
  triclinic box = (-0.322533 -0.319277 -0.319277) to (5.75137 5.74811 5.74811) with tilt (0 0 0)
  triclinic box = (-0.322533 -0.322533 -0.319277) to (5.75137 5.75137 5.74811) with tilt (0 0 0)
  triclinic box = (-0.322533 -0.322533 -0.322533) to (5.75137 5.75137 5.75137) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.445674   -51215.951       224.08 
Loop time of 1.37091e-06 on 4 procs for 0 steps with 8 atoms

127.7% CPU use with 4 MPI tasks x 1 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   |            | 1.371e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
28.0100000000003 -3.43070922343347

next 		i
jump 		SELF 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 1.00106990095868 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00106990095868 y scale 1.00106990095868 z scale ${scale} remap
change_box 	all x scale 1.00106990095868 y scale 1.00106990095868 z scale 1.00106990095868 remap
  triclinic box = (-0.325782 -0.322533 -0.322533) to (5.75462 5.75137 5.75137) with tilt (0 0 0)
  triclinic box = (-0.325782 -0.325782 -0.322533) to (5.75462 5.75462 5.75137) with tilt (0 0 0)
  triclinic box = (-0.325782 -0.325782 -0.325782) to (5.75462 5.75462 5.75462) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.422466   -52066.839        224.8 
Loop time of 1.54972e-06 on 4 procs for 0 steps with 8 atoms

96.8% CPU use with 4 MPI tasks x 1 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   |            | 1.55e-06   |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
28.0999999999999 -3.42780821868948

next 		i
jump 		SELF 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 1.00106647787897 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00106647787897 y scale 1.00106647787897 z scale ${scale} remap
change_box 	all x scale 1.00106647787897 y scale 1.00106647787897 z scale 1.00106647787897 remap
  triclinic box = (-0.329024 -0.325782 -0.325782) to (5.75786 5.75462 5.75462) with tilt (0 0 0)
  triclinic box = (-0.329024 -0.329024 -0.325782) to (5.75786 5.75786 5.75462) with tilt (0 0 0)
  triclinic box = (-0.329024 -0.329024 -0.329024) to (5.75786 5.75786 5.75786) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.398881    -52891.72       225.52 
Loop time of 1.37091e-06 on 4 procs for 0 steps with 8 atoms

127.7% CPU use with 4 MPI tasks x 1 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   |            | 1.371e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
28.1900000000001 -3.42486015058692

next 		i
jump 		SELF 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 1.00106307663326 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00106307663326 y scale 1.00106307663326 z scale ${scale} remap
change_box 	all x scale 1.00106307663326 y scale 1.00106307663326 z scale 1.00106307663326 remap
  triclinic box = (-0.33226 -0.329024 -0.329024) to (5.76109 5.75786 5.75786) with tilt (0 0 0)
  triclinic box = (-0.33226 -0.33226 -0.329024) to (5.76109 5.76109 5.75786) with tilt (0 0 0)
  triclinic box = (-0.33226 -0.33226 -0.33226) to (5.76109 5.76109 5.76109) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.374932    -53691.22       226.24 
Loop time of 8.52346e-06 on 4 procs for 0 steps with 8 atoms

96.8% CPU use with 4 MPI tasks x 1 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   |            | 8.523e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
28.28 -3.42186645878777

next 		i
jump 		SELF 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 1.00105969701333 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00105969701333 y scale 1.00105969701333 z scale ${scale} remap
change_box 	all x scale 1.00105969701333 y scale 1.00105969701333 z scale 1.00105969701333 remap
  triclinic box = (-0.335488 -0.33226 -0.33226) to (5.76432 5.76109 5.76109) with tilt (0 0 0)
  triclinic box = (-0.335488 -0.335488 -0.33226) to (5.76432 5.76432 5.76109) with tilt (0 0 0)
  triclinic box = (-0.335488 -0.335488 -0.335488) to (5.76432 5.76432 5.76432) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.350628   -54465.954       226.96 
Loop time of 8.34465e-06 on 4 procs for 0 steps with 8 atoms

107.9% CPU use with 4 MPI tasks x 1 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   |            | 8.345e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
28.3700000000003 -3.41882855661638

next 		i
jump 		SELF 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 1.00105633881357 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00105633881357 y scale 1.00105633881357 z scale ${scale} remap
change_box 	all x scale 1.00105633881357 y scale 1.00105633881357 z scale 1.00105633881357 remap
  triclinic box = (-0.33871 -0.335488 -0.335488) to (5.76755 5.76432 5.76432) with tilt (0 0 0)
  triclinic box = (-0.33871 -0.33871 -0.335488) to (5.76755 5.76755 5.76432) with tilt (0 0 0)
  triclinic box = (-0.33871 -0.33871 -0.33871) to (5.76755 5.76755 5.76755) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.325983   -55216.517       227.68 
Loop time of 8.28505e-06 on 4 procs for 0 steps with 8 atoms

105.6% CPU use with 4 MPI tasks x 1 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   |            | 8.285e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
28.4600000000007 -3.41574781520045

next 		i
jump 		SELF 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 1.00105300183098 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00105300183098 y scale 1.00105300183098 z scale ${scale} remap
change_box 	all x scale 1.00105300183098 y scale 1.00105300183098 z scale 1.00105300183098 remap
  triclinic box = (-0.341925 -0.33871 -0.33871) to (5.77076 5.76755 5.76755) with tilt (0 0 0)
  triclinic box = (-0.341925 -0.341925 -0.33871) to (5.77076 5.77076 5.76755) with tilt (0 0 0)
  triclinic box = (-0.341925 -0.341925 -0.341925) to (5.77076 5.77076 5.77076) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.301005   -55943.492        228.4 
Loop time of 8.28505e-06 on 4 procs for 0 steps with 8 atoms

99.6% CPU use with 4 MPI tasks x 1 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   |            | 8.285e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
28.5500000000008 -3.41262557808629

next 		i
jump 		SELF 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 1.00104968586512 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00104968586512 y scale 1.00104968586512 z scale ${scale} remap
change_box 	all x scale 1.00104968586512 y scale 1.00104968586512 z scale 1.00104968586512 remap
  triclinic box = (-0.345133 -0.341925 -0.341925) to (5.77397 5.77076 5.77076) with tilt (0 0 0)
  triclinic box = (-0.345133 -0.345133 -0.341925) to (5.77397 5.77397 5.77076) with tilt (0 0 0)
  triclinic box = (-0.345133 -0.345133 -0.345133) to (5.77397 5.77397 5.77397) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.275705   -56647.446       229.12 
Loop time of 8.28505e-06 on 4 procs for 0 steps with 8 atoms

108.6% CPU use with 4 MPI tasks x 1 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   |            | 8.285e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
28.6400000000005 -3.40946315389735

next 		i
jump 		SELF 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 1.00104639071808 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00104639071808 y scale 1.00104639071808 z scale ${scale} remap
change_box 	all x scale 1.00104639071808 y scale 1.00104639071808 z scale 1.00104639071808 remap
  triclinic box = (-0.348335 -0.345133 -0.345133) to (5.77717 5.77397 5.77397) with tilt (0 0 0)
  triclinic box = (-0.348335 -0.348335 -0.345133) to (5.77717 5.77717 5.77397) with tilt (0 0 0)
  triclinic box = (-0.348335 -0.348335 -0.348335) to (5.77717 5.77717 5.77717) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.250095   -57328.932       229.84 
Loop time of 8.28505e-06 on 4 procs for 0 steps with 8 atoms

102.6% CPU use with 4 MPI tasks x 1 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   |            | 8.285e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
28.7300000000009 -3.40626181875797

next 		i
jump 		SELF 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 1.00104311619438 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00104311619438 y scale 1.00104311619438 z scale ${scale} remap
change_box 	all x scale 1.00104311619438 y scale 1.00104311619438 z scale 1.00104311619438 remap
  triclinic box = (-0.351529 -0.348335 -0.348335) to (5.78036 5.77717 5.77717) with tilt (0 0 0)
  triclinic box = (-0.351529 -0.351529 -0.348335) to (5.78036 5.78036 5.77717) with tilt (0 0 0)
  triclinic box = (-0.351529 -0.351529 -0.351529) to (5.78036 5.78036 5.78036) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.224183   -57988.488       230.56 
Loop time of 8.46386e-06 on 4 procs for 0 steps with 8 atoms

103.4% CPU use with 4 MPI tasks x 1 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   |            | 8.464e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
28.8200000000006 -3.40302282031206

next 		i
jump 		SELF 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 1.00103986210104 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00103986210104 y scale 1.00103986210104 z scale ${scale} remap
change_box 	all x scale 1.00103986210104 y scale 1.00103986210104 z scale 1.00103986210104 remap
  triclinic box = (-0.354718 -0.351529 -0.351529) to (5.78355 5.78036 5.78036) with tilt (0 0 0)
  triclinic box = (-0.354718 -0.354718 -0.351529) to (5.78355 5.78355 5.78036) with tilt (0 0 0)
  triclinic box = (-0.354718 -0.354718 -0.354718) to (5.78355 5.78355 5.78355) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.197979   -58626.642       231.28 
Loop time of 8.40425e-06 on 4 procs for 0 steps with 8 atoms

101.1% CPU use with 4 MPI tasks x 1 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   |            | 8.404e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
28.9100000000005 -3.39974737580295

next 		i
jump 		SELF 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 1.00103662824744 y scale ${scale} z scale ${scale} remap
change_box 	all x scale 1.00103662824744 y scale 1.00103662824744 z scale ${scale} remap
change_box 	all x scale 1.00103662824744 y scale 1.00103662824744 z scale 1.00103662824744 remap
  triclinic box = (-0.357899 -0.354718 -0.354718) to (5.78673 5.78355 5.78355) with tilt (0 0 0)
  triclinic box = (-0.357899 -0.357899 -0.354718) to (5.78673 5.78673 5.78355) with tilt (0 0 0)
  triclinic box = (-0.357899 -0.357899 -0.357899) to (5.78673 5.78673 5.78673) with tilt (0 0 0)

# calculate energy
# no energy minimization needed for zincblende

run 		0
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes
Step Temp PotEng Press Volume 
       0            0   -27.171493   -59243.908          232 
Loop time of 8.28505e-06 on 4 procs for 0 steps with 8 atoms

90.5% CPU use with 4 MPI tasks x 1 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   |            | 8.285e-06  |            |       |100.00

Nlocal:    2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    199 ave 200 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92 ave 230 max 46 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print 		"${volatom} ${eatom}" append ${evsvolfile}
print 		"${volatom} ${eatom}" append evsvol.dat
29.0000000000008 -3.39643667393344

next 		i
jump 		SELF loop
Total wall time: 0:00:00
