# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 5.430949784815312*${_u_distance}
variable latticeconst_converted equal 5.430949784815312*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43094978481531
Lattice spacing in x,y,z = 5.4309498 5.4309498 5.4309498
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.309498 54.309498 54.309498)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

kim interactions Si
#=== BEGIN kim interactions ==================================
pair_style kim SW_HauchHollandMarder_1999Brittle_Si__MO_119167353542_005
pair_coeff * * Si
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160187.034626825    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160187.034626825/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160187.034626825/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160187.034626825/(1*1*${_u_distance})
variable      V0_metal equal 160187.034626825/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160187.034626825*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160187.034626825 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_119167353542_005#item-citation

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.307 | 4.307 | 4.307 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -34429.455   -34429.455     -34691.2     -34691.2       253.15       253.15    160187.03    160187.03    1745.2961    1745.2961 
    1000   -34147.049   -34147.049   -34422.438   -34422.438    266.34579    266.34579    160989.96    160989.96   -617.13786   -617.13786 
Loop time of 8.26759 on 1 procs for 1000 steps with 8000 atoms

Performance: 10.450 ns/day, 2.297 hours/ns, 120.954 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.9192     | 7.9192     | 7.9192     |   0.0 | 95.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040952   | 0.040952   | 0.040952   |   0.0 |  0.50
Output  | 5.64e-05   | 5.64e-05   | 5.64e-05   |   0.0 |  0.00
Modify  | 0.27811    | 0.27811    | 0.27811    |   0.0 |  3.36
Other   |            | 0.02927    |            |       |  0.35

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272000.0 ave      272000 max      272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 34.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -34147.049   -34147.049   -34422.438   -34422.438    266.34579    266.34579    160989.96    160989.96   -617.13786   -617.13786 
    2000   -34174.305   -34174.305   -34418.186   -34418.186    235.87312    235.87312    160879.28    160879.28   -53.886486   -53.886486 
Loop time of 8.73843 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.887 ns/day, 2.427 hours/ns, 114.437 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.4006     | 8.4006     | 8.4006     |   0.0 | 96.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039525   | 0.039525   | 0.039525   |   0.0 |  0.45
Output  | 7.09e-05   | 7.09e-05   | 7.09e-05   |   0.0 |  0.00
Modify  | 0.27002    | 0.27002    | 0.27002    |   0.0 |  3.09
Other   |            | 0.02824    |            |       |  0.32

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272596.0 ave      272596 max      272596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272596
Ave neighs/atom = 34.074500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -34174.305   -34174.305   -34418.186   -34418.186    235.87312    235.87312    160879.28    160879.28   -53.886486   -53.886486 
    3000   -34161.095   -34161.095    -34437.04    -34437.04    266.88365    266.88365    160819.64    160819.64     350.7194     350.7194 
Loop time of 9.37247 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.218 ns/day, 2.603 hours/ns, 106.695 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.0185     | 9.0185     | 9.0185     |   0.0 | 96.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040722   | 0.040722   | 0.040722   |   0.0 |  0.43
Output  | 4.43e-05   | 4.43e-05   | 4.43e-05   |   0.0 |  0.00
Modify  | 0.28342    | 0.28342    | 0.28342    |   0.0 |  3.02
Other   |            | 0.02976    |            |       |  0.32

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272512.0 ave      272512 max      272512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272512
Ave neighs/atom = 34.064000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -34161.095   -34161.095    -34437.04    -34437.04    266.88365    266.88365    160819.64    160819.64     350.7194     350.7194 
    4000   -34165.341   -34165.341   -34429.108   -34429.108     255.1064     255.1064    160946.13    160946.13   -461.42635   -461.42635 
Loop time of 8.98243 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.619 ns/day, 2.495 hours/ns, 111.328 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.6399     | 8.6399     | 8.6399     |   0.0 | 96.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039695   | 0.039695   | 0.039695   |   0.0 |  0.44
Output  | 4.46e-05   | 4.46e-05   | 4.46e-05   |   0.0 |  0.00
Modify  | 0.2743     | 0.2743     | 0.2743     |   0.0 |  3.05
Other   |            | 0.02848    |            |       |  0.32

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272372.0 ave      272372 max      272372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272372
Ave neighs/atom = 34.046500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -34165.341   -34165.341   -34429.108   -34429.108     255.1064     255.1064    160946.13    160946.13   -461.42635   -461.42635 
    5000   -34167.977   -34167.977   -34418.503   -34418.503     242.2993     242.2993    160850.14    160850.14    181.40712    181.40712 
Loop time of 9.31332 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.277 ns/day, 2.587 hours/ns, 107.373 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.9589     | 8.9589     | 8.9589     |   0.0 | 96.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041276   | 0.041276   | 0.041276   |   0.0 |  0.44
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.28332    | 0.28332    | 0.28332    |   0.0 |  3.04
Other   |            | 0.02979    |            |       |  0.32

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272446.0 ave      272446 max      272446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272446
Ave neighs/atom = 34.055750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.948009571977, Press = 217.623548597286
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -34167.977   -34167.977   -34418.503   -34418.503     242.2993     242.2993    160850.14    160850.14    181.40712    181.40712 
    6000    -34161.33    -34161.33   -34425.266   -34425.266    255.26904    255.26904    160763.01    160763.01    753.41403    753.41403 
Loop time of 8.91871 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.687 ns/day, 2.477 hours/ns, 112.124 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.5725     | 8.5725     | 8.5725     |   0.0 | 96.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0395     | 0.0395     | 0.0395     |   0.0 |  0.44
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.27822    | 0.27822    | 0.27822    |   0.0 |  3.12
Other   |            | 0.02845    |            |       |  0.32

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272462.0 ave      272462 max      272462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272462
Ave neighs/atom = 34.057750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.729236583954, Press = -12.859320521991
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -34161.33    -34161.33   -34425.266   -34425.266    255.26904    255.26904    160763.01    160763.01    753.41403    753.41403 
    7000   -34169.272   -34169.272   -34439.818   -34439.818    261.66269    261.66269    161004.41    161004.41   -870.34275   -870.34275 
Loop time of 9.10358 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.491 ns/day, 2.529 hours/ns, 109.847 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.7525     | 8.7525     | 8.7525     |   0.0 | 96.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039727   | 0.039727   | 0.039727   |   0.0 |  0.44
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.28241    | 0.28241    | 0.28241    |   0.0 |  3.10
Other   |            | 0.0289     |            |       |  0.32

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272454.0 ave      272454 max      272454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272454
Ave neighs/atom = 34.056750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.068834581582, Press = 2.7696291235446
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -34169.272   -34169.272   -34439.818   -34439.818    261.66269    261.66269    161004.41    161004.41   -870.34275   -870.34275 
    8000   -34161.525   -34161.525   -34422.057   -34422.057    251.97623    251.97623    160844.17    160844.17    245.48081    245.48081 
Loop time of 9.06982 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.526 ns/day, 2.519 hours/ns, 110.256 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.7197     | 8.7197     | 8.7197     |   0.0 | 96.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039732   | 0.039732   | 0.039732   |   0.0 |  0.44
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.28166    | 0.28166    | 0.28166    |   0.0 |  3.11
Other   |            | 0.02869    |            |       |  0.32

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272322.0 ave      272322 max      272322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272322
Ave neighs/atom = 34.040250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.098883210096, Press = 4.90398211000172
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -34161.525   -34161.525   -34422.057   -34422.057    251.97623    251.97623    160844.17    160844.17    245.48081    245.48081 
    9000   -34167.712   -34167.712   -34429.101   -34429.101    252.80515    252.80515    160865.49    160865.49    60.732335    60.732335 
Loop time of 9.1351 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.458 ns/day, 2.538 hours/ns, 109.468 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.7835     | 8.7835     | 8.7835     |   0.0 | 96.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039994   | 0.039994   | 0.039994   |   0.0 |  0.44
Output  | 4.48e-05   | 4.48e-05   | 4.48e-05   |   0.0 |  0.00
Modify  | 0.28263    | 0.28263    | 0.28263    |   0.0 |  3.09
Other   |            | 0.02896    |            |       |  0.32

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272492.0 ave      272492 max      272492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272492
Ave neighs/atom = 34.061500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.04412909367, Press = -0.437100410012985
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -34167.712   -34167.712   -34429.101   -34429.101    252.80515    252.80515    160865.49    160865.49    60.732335    60.732335 
   10000   -34165.421   -34165.421   -34432.496   -34432.496    258.30499    258.30499    160949.04    160949.04   -473.30018   -473.30018 
Loop time of 8.78856 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.831 ns/day, 2.441 hours/ns, 113.784 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.4469     | 8.4469     | 8.4469     |   0.0 | 96.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038888   | 0.038888   | 0.038888   |   0.0 |  0.44
Output  | 4.46e-05   | 4.46e-05   | 4.46e-05   |   0.0 |  0.00
Modify  | 0.27467    | 0.27467    | 0.27467    |   0.0 |  3.13
Other   |            | 0.0281     |            |       |  0.32

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272378.0 ave      272378 max      272378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272378
Ave neighs/atom = 34.047250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.143156866174, Press = 2.24928871751477
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -34165.421   -34165.421   -34432.496   -34432.496    258.30499    258.30499    160949.04    160949.04   -473.30018   -473.30018 
   11000   -34158.935   -34158.935   -34425.424   -34425.424    257.73856    257.73856    160747.24    160747.24    870.14179    870.14179 
Loop time of 8.94017 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.664 ns/day, 2.483 hours/ns, 111.855 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.5938     | 8.5938     | 8.5938     |   0.0 | 96.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039415   | 0.039415   | 0.039415   |   0.0 |  0.44
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.27852    | 0.27852    | 0.27852    |   0.0 |  3.12
Other   |            | 0.02837    |            |       |  0.32

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272440.0 ave      272440 max      272440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272440
Ave neighs/atom = 34.055000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.153978957262, Press = 2.80962133688496
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -34158.935   -34158.935   -34425.424   -34425.424    257.73856    257.73856    160747.24    160747.24    870.14179    870.14179 
   12000   -34166.066   -34166.066   -34429.409   -34429.409    254.69567    254.69567    160930.74    160930.74   -339.37361   -339.37361 
Loop time of 8.95226 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.651 ns/day, 2.487 hours/ns, 111.704 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.6059     | 8.6059     | 8.6059     |   0.0 | 96.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039434   | 0.039434   | 0.039434   |   0.0 |  0.44
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.27848    | 0.27848    | 0.27848    |   0.0 |  3.11
Other   |            | 0.02842    |            |       |  0.32

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272368.0 ave      272368 max      272368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272368
Ave neighs/atom = 34.046000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.26801723134, Press = -2.72656555925957
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -34166.066   -34166.066   -34429.409   -34429.409    254.69567    254.69567    160930.74    160930.74   -339.37361   -339.37361 
   13000   -34164.371   -34164.371   -34435.218   -34435.218    261.95336    261.95336     160911.9     160911.9   -246.48972   -246.48972 
Loop time of 8.94976 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.654 ns/day, 2.486 hours/ns, 111.735 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.6036     | 8.6036     | 8.6036     |   0.0 | 96.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03941    | 0.03941    | 0.03941    |   0.0 |  0.44
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.2783     | 0.2783     | 0.2783     |   0.0 |  3.11
Other   |            | 0.02842    |            |       |  0.32

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272412.0 ave      272412 max      272412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272412
Ave neighs/atom = 34.051500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.280056968508, Press = 1.82942784578643
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -34164.371   -34164.371   -34435.218   -34435.218    261.95336    261.95336     160911.9     160911.9   -246.48972   -246.48972 
   14000   -34168.148   -34168.148   -34435.086   -34435.086    258.17286    258.17286    160831.57    160831.57    246.61825    246.61825 
Loop time of 8.81636 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.800 ns/day, 2.449 hours/ns, 113.426 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.4753     | 8.4753     | 8.4753     |   0.0 | 96.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038629   | 0.038629   | 0.038629   |   0.0 |  0.44
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.27517    | 0.27517    | 0.27517    |   0.0 |  3.12
Other   |            | 0.02726    |            |       |  0.31

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272384.0 ave      272384 max      272384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272384
Ave neighs/atom = 34.048000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.237976229509, Press = 0.775190439673147
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -34168.148   -34168.148   -34435.086   -34435.086    258.17286    258.17286    160831.57    160831.57    246.61825    246.61825 
   15000   -34167.274   -34167.274    -34427.56    -34427.56    251.73868    251.73868    160915.93    160915.93   -257.66871   -257.66871 
Loop time of 8.79321 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.826 ns/day, 2.443 hours/ns, 113.724 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.4528     | 8.4528     | 8.4528     |   0.0 | 96.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038574   | 0.038574   | 0.038574   |   0.0 |  0.44
Output  | 5.9e-05    | 5.9e-05    | 5.9e-05    |   0.0 |  0.00
Modify  | 0.27436    | 0.27436    | 0.27436    |   0.0 |  3.12
Other   |            | 0.02739    |            |       |  0.31

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272398.0 ave      272398 max      272398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272398
Ave neighs/atom = 34.049750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
160878.51361537

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0