# 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 4.195095829665661*${_u_distance}
variable latticeconst_converted equal 4.195095829665661*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  4.19509582966566
Lattice spacing in x,y,z = 4.1950958 4.1950958 4.1950958
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 (41.950958 41.950958 41.950958)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 22.98977*${_u_mass}
variable mass_converted equal 22.98977*1

kim_interactions Na
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KimKoLee_2020_Na__MO_321355778754_000
pair_coeff * * Na
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 22.98977

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 73828.7742291291    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 73828.7742291291/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 73828.7742291291/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 73828.7742291291/(1*1*${_u_distance})
variable      V0_metal equal 73828.7742291291/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 73828.7742291291*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 73828.7742291291 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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -2160.5227   -2160.5227   -2225.9344   -2225.9344       253.15       253.15    73828.774    73828.774    946.34215    946.34215 
    1000   -2085.0463   -2085.0463   -2148.8478   -2148.8478     246.9181     246.9181    77192.139    77192.139   -308.82832   -308.82832 
Loop time of 19.5363 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.423 ns/day, 5.427 hours/ns, 51.187 timesteps/s
91.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.373     | 19.373     | 19.373     |   0.0 | 99.16
Neigh   | 0.036071   | 0.036071   | 0.036071   |   0.0 |  0.18
Comm    | 0.02132    | 0.02132    | 0.02132    |   0.0 |  0.11
Output  | 4.27e-05   | 4.27e-05   | 4.27e-05   |   0.0 |  0.00
Modify  | 0.095883   | 0.095883   | 0.095883   |   0.0 |  0.49
Other   |            | 0.01018    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2838.00 ave        2838 max        2838 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:      62838.0 ave       62838 max       62838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62838
Ave neighs/atom = 31.419000
Neighbor list builds = 11
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
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -2085.0463   -2085.0463   -2148.8478   -2148.8478     246.9181     246.9181    77192.139    77192.139   -308.82832   -308.82832 
    2000    -2091.894    -2091.894   -2157.4622   -2157.4622    253.75571    253.75571     76726.53     76726.53   -88.441783   -88.441783 
Loop time of 20.9126 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.131 ns/day, 5.809 hours/ns, 47.818 timesteps/s
87.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.757     | 20.757     | 20.757     |   0.0 | 99.26
Neigh   | 0.037518   | 0.037518   | 0.037518   |   0.0 |  0.18
Comm    | 0.021611   | 0.021611   | 0.021611   |   0.0 |  0.10
Output  | 4.29e-05   | 4.29e-05   | 4.29e-05   |   0.0 |  0.00
Modify  | 0.085829   | 0.085829   | 0.085829   |   0.0 |  0.41
Other   |            | 0.01018    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2910.00 ave        2910 max        2910 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:      62550.0 ave       62550 max       62550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62550
Ave neighs/atom = 31.275000
Neighbor list builds = 11
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
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -2091.894    -2091.894   -2157.4622   -2157.4622    253.75571    253.75571     76726.53     76726.53   -88.441783   -88.441783 
    3000   -2091.3569   -2091.3569   -2157.1199   -2157.1199    254.50979    254.50979    76674.969    76674.969    120.97115    120.97115 
Loop time of 19.8684 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.349 ns/day, 5.519 hours/ns, 50.331 timesteps/s
91.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.712     | 19.712     | 19.712     |   0.0 | 99.21
Neigh   | 0.035443   | 0.035443   | 0.035443   |   0.0 |  0.18
Comm    | 0.020385   | 0.020385   | 0.020385   |   0.0 |  0.10
Output  | 4.23e-05   | 4.23e-05   | 4.23e-05   |   0.0 |  0.00
Modify  | 0.090212   | 0.090212   | 0.090212   |   0.0 |  0.45
Other   |            | 0.01023    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2881.00 ave        2881 max        2881 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:      62658.0 ave       62658 max       62658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62658
Ave neighs/atom = 31.329000
Neighbor list builds = 11
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
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -2091.3569   -2091.3569   -2157.1199   -2157.1199    254.50979    254.50979    76674.969    76674.969    120.97115    120.97115 
    4000   -2091.1043   -2091.1043   -2155.7105   -2155.7105    250.03243    250.03243    76732.512    76732.512    8.3097773    8.3097773 
Loop time of 18.8554 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.582 ns/day, 5.238 hours/ns, 53.035 timesteps/s
96.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.695     | 18.695     | 18.695     |   0.0 | 99.15
Neigh   | 0.045291   | 0.045291   | 0.045291   |   0.0 |  0.24
Comm    | 0.020562   | 0.020562   | 0.020562   |   0.0 |  0.11
Output  | 5.44e-05   | 5.44e-05   | 5.44e-05   |   0.0 |  0.00
Modify  | 0.084707   | 0.084707   | 0.084707   |   0.0 |  0.45
Other   |            | 0.01018    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2890.00 ave        2890 max        2890 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:      62152.0 ave       62152 max       62152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62152
Ave neighs/atom = 31.076000
Neighbor list builds = 11
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
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -2091.1043   -2091.1043   -2155.7105   -2155.7105    250.03243    250.03243    76732.512    76732.512    8.3097773    8.3097773 
    5000   -2090.0033   -2090.0033   -2155.2833   -2155.2833    252.64038    252.64038    76899.068    76899.068   -216.60563   -216.60563 
Loop time of 18.872 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.578 ns/day, 5.242 hours/ns, 52.989 timesteps/s
95.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.717     | 18.717     | 18.717     |   0.0 | 99.18
Neigh   | 0.038436   | 0.038436   | 0.038436   |   0.0 |  0.20
Comm    | 0.020456   | 0.020456   | 0.020456   |   0.0 |  0.11
Output  | 3.18e-05   | 3.18e-05   | 3.18e-05   |   0.0 |  0.00
Modify  | 0.085521   | 0.085521   | 0.085521   |   0.0 |  0.45
Other   |            | 0.0101     |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2880.00 ave        2880 max        2880 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:      62454.0 ave       62454 max       62454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62454
Ave neighs/atom = 31.227000
Neighbor list builds = 12
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 = 251.893652450248, Press = -74.7959733883604
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -2090.0033   -2090.0033   -2155.2833   -2155.2833    252.64038    252.64038    76899.068    76899.068   -216.60563   -216.60563 
    6000   -2088.4737   -2088.4737   -2155.0418   -2155.0418    257.62563    257.62563    76583.187    76583.187    221.54735    221.54735 
Loop time of 18.7682 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.604 ns/day, 5.213 hours/ns, 53.281 timesteps/s
96.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.609     | 18.609     | 18.609     |   0.0 | 99.15
Neigh   | 0.039987   | 0.039987   | 0.039987   |   0.0 |  0.21
Comm    | 0.020433   | 0.020433   | 0.020433   |   0.0 |  0.11
Output  | 3.07e-05   | 3.07e-05   | 3.07e-05   |   0.0 |  0.00
Modify  | 0.088384   | 0.088384   | 0.088384   |   0.0 |  0.47
Other   |            | 0.01009    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2896.00 ave        2896 max        2896 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:      63026.0 ave       63026 max       63026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63026
Ave neighs/atom = 31.513000
Neighbor list builds = 12
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 = 253.462092024785, Press = -8.20061466432611
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -2088.4737   -2088.4737   -2155.0418   -2155.0418    257.62563    257.62563    76583.187    76583.187    221.54735    221.54735 
    7000   -2090.7449   -2090.7449   -2157.7643   -2157.7643    259.37226    259.37226    76668.883    76668.883     190.0928     190.0928 
Loop time of 19.3193 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.472 ns/day, 5.366 hours/ns, 51.762 timesteps/s
94.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.159     | 19.159     | 19.159     |   0.0 | 99.17
Neigh   | 0.04045    | 0.04045    | 0.04045    |   0.0 |  0.21
Comm    | 0.020574   | 0.020574   | 0.020574   |   0.0 |  0.11
Output  | 3.19e-05   | 3.19e-05   | 3.19e-05   |   0.0 |  0.00
Modify  | 0.08939    | 0.08939    | 0.08939    |   0.0 |  0.46
Other   |            | 0.01009    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2911.00 ave        2911 max        2911 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:      62230.0 ave       62230 max       62230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62230
Ave neighs/atom = 31.115000
Neighbor list builds = 12
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 = 252.994014804477, Press = -15.9971998044362
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -2090.7449   -2090.7449   -2157.7643   -2157.7643    259.37226    259.37226    76668.883    76668.883     190.0928     190.0928 
    8000   -2088.5061   -2088.5061   -2154.5882   -2154.5882    255.74426    255.74426    77095.558    77095.558   -289.80556   -289.80556 
Loop time of 18.7068 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.619 ns/day, 5.196 hours/ns, 53.456 timesteps/s
96.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.54      | 18.54      | 18.54      |   0.0 | 99.11
Neigh   | 0.04696    | 0.04696    | 0.04696    |   0.0 |  0.25
Comm    | 0.020621   | 0.020621   | 0.020621   |   0.0 |  0.11
Output  | 3.24e-05   | 3.24e-05   | 3.24e-05   |   0.0 |  0.00
Modify  | 0.089064   | 0.089064   | 0.089064   |   0.0 |  0.48
Other   |            | 0.01047    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2868.00 ave        2868 max        2868 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:      62120.0 ave       62120 max       62120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62120
Ave neighs/atom = 31.060000
Neighbor list builds = 12
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 = 253.358875613117, Press = -4.03174696070836
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -2088.5061   -2088.5061   -2154.5882   -2154.5882    255.74426    255.74426    77095.558    77095.558   -289.80556   -289.80556 
    9000    -2089.898    -2089.898   -2154.3438   -2154.3438    249.41174    249.41174    76689.215    76689.215    103.51818    103.51818 
Loop time of 19.1922 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.502 ns/day, 5.331 hours/ns, 52.104 timesteps/s
95.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.029     | 19.029     | 19.029     |   0.0 | 99.15
Neigh   | 0.039414   | 0.039414   | 0.039414   |   0.0 |  0.21
Comm    | 0.020681   | 0.020681   | 0.020681   |   0.0 |  0.11
Output  | 3.29e-05   | 3.29e-05   | 3.29e-05   |   0.0 |  0.00
Modify  | 0.092648   | 0.092648   | 0.092648   |   0.0 |  0.48
Other   |            | 0.01017    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2893.00 ave        2893 max        2893 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:      62528.0 ave       62528 max       62528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62528
Ave neighs/atom = 31.264000
Neighbor list builds = 12
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 = 253.246420218378, Press = -2.34393637822008
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -2089.898    -2089.898   -2154.3438   -2154.3438    249.41174    249.41174    76689.215    76689.215    103.51818    103.51818 
   10000   -2089.1245   -2089.1245   -2155.4116   -2155.4116    256.53817    256.53817    76590.515    76590.515    165.27171    165.27171 
Loop time of 19.8716 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.348 ns/day, 5.520 hours/ns, 50.323 timesteps/s
90.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.712     | 19.712     | 19.712     |   0.0 | 99.20
Neigh   | 0.038455   | 0.038455   | 0.038455   |   0.0 |  0.19
Comm    | 0.020618   | 0.020618   | 0.020618   |   0.0 |  0.10
Output  | 3.24e-05   | 3.24e-05   | 3.24e-05   |   0.0 |  0.00
Modify  | 0.090748   | 0.090748   | 0.090748   |   0.0 |  0.46
Other   |            | 0.009985   |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2901.00 ave        2901 max        2901 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:      62436.0 ave       62436 max       62436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62436
Ave neighs/atom = 31.218000
Neighbor list builds = 12
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 = 253.068674010642, Press = -8.6228639832045
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -2089.1245   -2089.1245   -2155.4116   -2155.4116    256.53817    256.53817    76590.515    76590.515    165.27171    165.27171 
   11000   -2092.0911   -2092.0911   -2156.2403   -2156.2403    248.26411    248.26411    76888.186    76888.186   -158.87715   -158.87715 
Loop time of 18.8654 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.580 ns/day, 5.240 hours/ns, 53.007 timesteps/s
96.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.69      | 18.69      | 18.69      |   0.0 | 99.07
Neigh   | 0.049587   | 0.049587   | 0.049587   |   0.0 |  0.26
Comm    | 0.020579   | 0.020579   | 0.020579   |   0.0 |  0.11
Output  | 3.04e-05   | 3.04e-05   | 3.04e-05   |   0.0 |  0.00
Modify  | 0.095475   | 0.095475   | 0.095475   |   0.0 |  0.51
Other   |            | 0.01009    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2896.00 ave        2896 max        2896 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:      62004.0 ave       62004 max       62004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62004
Ave neighs/atom = 31.002000
Neighbor list builds = 12
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 = 253.223485931858, Press = -1.05137706857504
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -2092.0911   -2092.0911   -2156.2403   -2156.2403    248.26411    248.26411    76888.186    76888.186   -158.87715   -158.87715 
   12000   -2089.5051   -2089.5051   -2155.5663   -2155.5663    255.66358    255.66358    76630.663    76630.663    159.95286    159.95286 
Loop time of 18.9946 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.549 ns/day, 5.276 hours/ns, 52.647 timesteps/s
95.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.836     | 18.836     | 18.836     |   0.0 | 99.17
Neigh   | 0.03878    | 0.03878    | 0.03878    |   0.0 |  0.20
Comm    | 0.020671   | 0.020671   | 0.020671   |   0.0 |  0.11
Output  | 2.98e-05   | 2.98e-05   | 2.98e-05   |   0.0 |  0.00
Modify  | 0.088734   | 0.088734   | 0.088734   |   0.0 |  0.47
Other   |            | 0.0102     |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2894.00 ave        2894 max        2894 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:      62506.0 ave       62506 max       62506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62506
Ave neighs/atom = 31.253000
Neighbor list builds = 12
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 = 253.155332691298, Press = -1.22320490796256
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -2089.5051   -2089.5051   -2155.5663   -2155.5663    255.66358    255.66358    76630.663    76630.663    159.95286    159.95286 
   13000   -2089.0161   -2089.0161   -2154.9412   -2154.9412    255.13694    255.13694    76714.057    76714.057    177.64804    177.64804 
Loop time of 18.7582 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.606 ns/day, 5.211 hours/ns, 53.310 timesteps/s
96.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.56      | 18.56      | 18.56      |   0.0 | 98.94
Neigh   | 0.058024   | 0.058024   | 0.058024   |   0.0 |  0.31
Comm    | 0.040738   | 0.040738   | 0.040738   |   0.0 |  0.22
Output  | 3.03e-05   | 3.03e-05   | 3.03e-05   |   0.0 |  0.00
Modify  | 0.089493   | 0.089493   | 0.089493   |   0.0 |  0.48
Other   |            | 0.01009    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2910.00 ave        2910 max        2910 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:      62800.0 ave       62800 max       62800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62800
Ave neighs/atom = 31.400000
Neighbor list builds = 11
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 = 253.087921132439, Press = -1.83963994665635
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -2089.0161   -2089.0161   -2154.9412   -2154.9412    255.13694    255.13694    76714.057    76714.057    177.64804    177.64804 
   14000   -2091.0949   -2091.0949   -2155.0654   -2155.0654    247.57219    247.57219    76551.724    76551.724    323.88948    323.88948 
Loop time of 18.8658 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.580 ns/day, 5.240 hours/ns, 53.006 timesteps/s
96.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.686     | 18.686     | 18.686     |   0.0 | 99.05
Neigh   | 0.06048    | 0.06048    | 0.06048    |   0.0 |  0.32
Comm    | 0.020553   | 0.020553   | 0.020553   |   0.0 |  0.11
Output  | 2.51e-05   | 2.51e-05   | 2.51e-05   |   0.0 |  0.00
Modify  | 0.089044   | 0.089044   | 0.089044   |   0.0 |  0.47
Other   |            | 0.01006    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2893.00 ave        2893 max        2893 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:      62746.0 ave       62746 max       62746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62746
Ave neighs/atom = 31.373000
Neighbor list builds = 11
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 = 252.966541110175, Press = -0.824429985802893
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -2091.0949   -2091.0949   -2155.0654   -2155.0654    247.57219    247.57219    76551.724    76551.724    323.88948    323.88948 
   15000   -2090.6368   -2090.6368   -2156.3214   -2156.3214    254.20618    254.20618    76744.771    76744.771   -6.2593234   -6.2593234 
Loop time of 18.0137 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.796 ns/day, 5.004 hours/ns, 55.513 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    | 17.858     | 17.858     | 17.858     |   0.0 | 99.14
Neigh   | 0.036626   | 0.036626   | 0.036626   |   0.0 |  0.20
Comm    | 0.020375   | 0.020375   | 0.020375   |   0.0 |  0.11
Output  | 3.09e-05   | 3.09e-05   | 3.09e-05   |   0.0 |  0.00
Modify  | 0.088511   | 0.088511   | 0.088511   |   0.0 |  0.49
Other   |            | 0.009948   |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2908.00 ave        2908 max        2908 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:      62360.0 ave       62360 max       62360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62360
Ave neighs/atom = 31.180000
Neighbor list builds = 11
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 = 253.078729305143, Press = -1.43592905050581
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -2090.6368   -2090.6368   -2156.3214   -2156.3214    254.20618    254.20618    76744.771    76744.771   -6.2593234   -6.2593234 
   16000    -2088.024    -2088.024   -2155.2246   -2155.2246    260.07343    260.07343    76666.225    76666.225    133.68327    133.68327 
Loop time of 17.4793 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.943 ns/day, 4.855 hours/ns, 57.211 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.329     | 17.329     | 17.329     |   0.0 | 99.14
Neigh   | 0.03341    | 0.03341    | 0.03341    |   0.0 |  0.19
Comm    | 0.019957   | 0.019957   | 0.019957   |   0.0 |  0.11
Output  | 2.53e-05   | 2.53e-05   | 2.53e-05   |   0.0 |  0.00
Modify  | 0.086789   | 0.086789   | 0.086789   |   0.0 |  0.50
Other   |            | 0.009704   |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2901.00 ave        2901 max        2901 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:      62812.0 ave       62812 max       62812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62812
Ave neighs/atom = 31.406000
Neighbor list builds = 11
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 = 253.080621962687, Press = -1.09884988182582
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -2088.024    -2088.024   -2155.2246   -2155.2246    260.07343    260.07343    76666.225    76666.225    133.68327    133.68327 
   17000   -2092.4305   -2092.4305   -2157.1235   -2157.1235     250.3683     250.3683    76677.482    76677.482   -3.6647892   -3.6647892 
Loop time of 16.8099 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.140 ns/day, 4.669 hours/ns, 59.489 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    | 16.658     | 16.658     | 16.658     |   0.0 | 99.10
Neigh   | 0.038195   | 0.038195   | 0.038195   |   0.0 |  0.23
Comm    | 0.019587   | 0.019587   | 0.019587   |   0.0 |  0.12
Output  | 2.98e-05   | 2.98e-05   | 2.98e-05   |   0.0 |  0.00
Modify  | 0.08466    | 0.08466    | 0.08466    |   0.0 |  0.50
Other   |            | 0.009555   |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2901.00 ave        2901 max        2901 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:      61742.0 ave       61742 max       61742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61742
Ave neighs/atom = 30.871000
Neighbor list builds = 12
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 = 252.996225223723, Press = -3.23978814296904
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -2092.4305   -2092.4305   -2157.1235   -2157.1235     250.3683     250.3683    76677.482    76677.482   -3.6647892   -3.6647892 
   18000   -2093.8271   -2093.8271   -2156.1521   -2156.1521    241.20398    241.20398    76834.433    76834.433   -207.50406   -207.50406 
Loop time of 17.2077 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.021 ns/day, 4.780 hours/ns, 58.113 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.055     | 17.055     | 17.055     |   0.0 | 99.11
Neigh   | 0.037236   | 0.037236   | 0.037236   |   0.0 |  0.22
Comm    | 0.019653   | 0.019653   | 0.019653   |   0.0 |  0.11
Output  | 3.04e-05   | 3.04e-05   | 3.04e-05   |   0.0 |  0.00
Modify  | 0.086066   | 0.086066   | 0.086066   |   0.0 |  0.50
Other   |            | 0.009949   |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2893.00 ave        2893 max        2893 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:      62422.0 ave       62422 max       62422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62422
Ave neighs/atom = 31.211000
Neighbor list builds = 12
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
76741.7496803271

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0