# 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_NaSn__MO_329881861557_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 31.1697 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.772 ns/day, 8.658 hours/ns, 32.082 timesteps/s
66.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.924     | 30.924     | 30.924     |   0.0 | 99.21
Neigh   | 0.081325   | 0.081325   | 0.081325   |   0.0 |  0.26
Comm    | 0.028175   | 0.028175   | 0.028175   |   0.0 |  0.09
Output  | 5.01e-05   | 5.01e-05   | 5.01e-05   |   0.0 |  0.00
Modify  | 0.12622    | 0.12622    | 0.12622    |   0.0 |  0.40
Other   |            | 0.01027    |            |       |  0.03

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 30.0082 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.879 ns/day, 8.336 hours/ns, 33.324 timesteps/s
71.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.805     | 29.805     | 29.805     |   0.0 | 99.32
Neigh   | 0.066831   | 0.066831   | 0.066831   |   0.0 |  0.22
Comm    | 0.020213   | 0.020213   | 0.020213   |   0.0 |  0.07
Output  | 6.6e-05    | 6.6e-05    | 6.6e-05    |   0.0 |  0.00
Modify  | 0.1055     | 0.1055     | 0.1055     |   0.0 |  0.35
Other   |            | 0.01036    |            |       |  0.03

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 31.8845 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.710 ns/day, 8.857 hours/ns, 31.363 timesteps/s
68.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.727     | 31.727     | 31.727     |   0.0 | 99.51
Neigh   | 0.036074   | 0.036074   | 0.036074   |   0.0 |  0.11
Comm    | 0.020821   | 0.020821   | 0.020821   |   0.0 |  0.07
Output  | 4.4e-05    | 4.4e-05    | 4.4e-05    |   0.0 |  0.00
Modify  | 0.090042   | 0.090042   | 0.090042   |   0.0 |  0.28
Other   |            | 0.01037    |            |       |  0.03

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 30.5543 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.828 ns/day, 8.487 hours/ns, 32.729 timesteps/s
70.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.341     | 30.341     | 30.341     |   0.0 | 99.30
Neigh   | 0.036519   | 0.036519   | 0.036519   |   0.0 |  0.12
Comm    | 0.040488   | 0.040488   | 0.040488   |   0.0 |  0.13
Output  | 4.02e-05   | 4.02e-05   | 4.02e-05   |   0.0 |  0.00
Modify  | 0.12554    | 0.12554    | 0.12554    |   0.0 |  0.41
Other   |            | 0.01033    |            |       |  0.03

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 32.2354 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.680 ns/day, 8.954 hours/ns, 31.022 timesteps/s
67.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.949     | 31.949     | 31.949     |   0.0 | 99.11
Neigh   | 0.089542   | 0.089542   | 0.089542   |   0.0 |  0.28
Comm    | 0.060469   | 0.060469   | 0.060469   |   0.0 |  0.19
Output  | 2.4e-05    | 2.4e-05    | 2.4e-05    |   0.0 |  0.00
Modify  | 0.12586    | 0.12586    | 0.12586    |   0.0 |  0.39
Other   |            | 0.01017    |            |       |  0.03

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 29.974 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.882 ns/day, 8.326 hours/ns, 33.362 timesteps/s
71.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.751     | 29.751     | 29.751     |   0.0 | 99.25
Neigh   | 0.040811   | 0.040811   | 0.040811   |   0.0 |  0.14
Comm    | 0.050778   | 0.050778   | 0.050778   |   0.0 |  0.17
Output  | 3.16e-05   | 3.16e-05   | 3.16e-05   |   0.0 |  0.00
Modify  | 0.1217     | 0.1217     | 0.1217     |   0.0 |  0.41
Other   |            | 0.01016    |            |       |  0.03

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 34.0215 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.540 ns/day, 9.450 hours/ns, 29.393 timesteps/s
63.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.809     | 33.809     | 33.809     |   0.0 | 99.38
Neigh   | 0.040683   | 0.040683   | 0.040683   |   0.0 |  0.12
Comm    | 0.020823   | 0.020823   | 0.020823   |   0.0 |  0.06
Output  | 3.05e-05   | 3.05e-05   | 3.05e-05   |   0.0 |  0.00
Modify  | 0.14025    | 0.14025    | 0.14025    |   0.0 |  0.41
Other   |            | 0.01032    |            |       |  0.03

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 31.1312 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.775 ns/day, 8.648 hours/ns, 32.122 timesteps/s
69.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.889     | 30.889     | 30.889     |   0.0 | 99.22
Neigh   | 0.0609     | 0.0609     | 0.0609     |   0.0 |  0.20
Comm    | 0.040485   | 0.040485   | 0.040485   |   0.0 |  0.13
Output  | 3.13e-05   | 3.13e-05   | 3.13e-05   |   0.0 |  0.00
Modify  | 0.13016    | 0.13016    | 0.13016    |   0.0 |  0.42
Other   |            | 0.01013    |            |       |  0.03

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 32.3772 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.669 ns/day, 8.994 hours/ns, 30.886 timesteps/s
66.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.135     | 32.135     | 32.135     |   0.0 | 99.25
Neigh   | 0.079389   | 0.079389   | 0.079389   |   0.0 |  0.25
Comm    | 0.021653   | 0.021653   | 0.021653   |   0.0 |  0.07
Output  | 3.71e-05   | 3.71e-05   | 3.71e-05   |   0.0 |  0.00
Modify  | 0.13113    | 0.13113    | 0.13113    |   0.0 |  0.41
Other   |            | 0.01039    |            |       |  0.03

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 32.3648 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.670 ns/day, 8.990 hours/ns, 30.898 timesteps/s
66.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.137     | 32.137     | 32.137     |   0.0 | 99.30
Neigh   | 0.043063   | 0.043063   | 0.043063   |   0.0 |  0.13
Comm    | 0.04201    | 0.04201    | 0.04201    |   0.0 |  0.13
Output  | 2.43e-05   | 2.43e-05   | 2.43e-05   |   0.0 |  0.00
Modify  | 0.13209    | 0.13209    | 0.13209    |   0.0 |  0.41
Other   |            | 0.01043    |            |       |  0.03

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 31.968 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.703 ns/day, 8.880 hours/ns, 31.281 timesteps/s
67.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.704     | 31.704     | 31.704     |   0.0 | 99.17
Neigh   | 0.058588   | 0.058588   | 0.058588   |   0.0 |  0.18
Comm    | 0.042565   | 0.042565   | 0.042565   |   0.0 |  0.13
Output  | 2.49e-05   | 2.49e-05   | 2.49e-05   |   0.0 |  0.00
Modify  | 0.15318    | 0.15318    | 0.15318    |   0.0 |  0.48
Other   |            | 0.01006    |            |       |  0.03

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 32.4024 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.666 ns/day, 9.001 hours/ns, 30.862 timesteps/s
66.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.199     | 32.199     | 32.199     |   0.0 | 99.37
Neigh   | 0.039942   | 0.039942   | 0.039942   |   0.0 |  0.12
Comm    | 0.020712   | 0.020712   | 0.020712   |   0.0 |  0.06
Output  | 3.06e-05   | 3.06e-05   | 3.06e-05   |   0.0 |  0.00
Modify  | 0.13239    | 0.13239    | 0.13239    |   0.0 |  0.41
Other   |            | 0.01026    |            |       |  0.03

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 31.4123 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.751 ns/day, 8.726 hours/ns, 31.835 timesteps/s
68.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.175     | 31.175     | 31.175     |   0.0 | 99.24
Neigh   | 0.035975   | 0.035975   | 0.035975   |   0.0 |  0.11
Comm    | 0.020564   | 0.020564   | 0.020564   |   0.0 |  0.07
Output  | 3.5e-05    | 3.5e-05    | 3.5e-05    |   0.0 |  0.00
Modify  | 0.17047    | 0.17047    | 0.17047    |   0.0 |  0.54
Other   |            | 0.01035    |            |       |  0.03

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 30.7905 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.806 ns/day, 8.553 hours/ns, 32.478 timesteps/s
69.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.545     | 30.545     | 30.545     |   0.0 | 99.20
Neigh   | 0.058807   | 0.058807   | 0.058807   |   0.0 |  0.19
Comm    | 0.040506   | 0.040506   | 0.040506   |   0.0 |  0.13
Output  | 4.89e-05   | 4.89e-05   | 4.89e-05   |   0.0 |  0.00
Modify  | 0.13496    | 0.13496    | 0.13496    |   0.0 |  0.44
Other   |            | 0.0107     |            |       |  0.03

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 28.5218 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.029 ns/day, 7.923 hours/ns, 35.061 timesteps/s
75.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.334     | 28.334     | 28.334     |   0.0 | 99.34
Neigh   | 0.066603   | 0.066603   | 0.066603   |   0.0 |  0.23
Comm    | 0.020478   | 0.020478   | 0.020478   |   0.0 |  0.07
Output  | 3.19e-05   | 3.19e-05   | 3.19e-05   |   0.0 |  0.00
Modify  | 0.090392   | 0.090392   | 0.090392   |   0.0 |  0.32
Other   |            | 0.01026    |            |       |  0.04

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 27.5675 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.134 ns/day, 7.658 hours/ns, 36.275 timesteps/s
77.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.329     | 27.329     | 27.329     |   0.0 | 99.14
Neigh   | 0.058392   | 0.058392   | 0.058392   |   0.0 |  0.21
Comm    | 0.020314   | 0.020314   | 0.020314   |   0.0 |  0.07
Output  | 3.13e-05   | 3.13e-05   | 3.13e-05   |   0.0 |  0.00
Modify  | 0.14418    | 0.14418    | 0.14418    |   0.0 |  0.52
Other   |            | 0.01539    |            |       |  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 28.4634 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.035 ns/day, 7.907 hours/ns, 35.133 timesteps/s
75.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.245     | 28.245     | 28.245     |   0.0 | 99.23
Neigh   | 0.038265   | 0.038265   | 0.038265   |   0.0 |  0.13
Comm    | 0.020326   | 0.020326   | 0.020326   |   0.0 |  0.07
Output  | 2.41e-05   | 2.41e-05   | 2.41e-05   |   0.0 |  0.00
Modify  | 0.12971    | 0.12971    | 0.12971    |   0.0 |  0.46
Other   |            | 0.03025    |            |       |  0.11

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 30.1917 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.862 ns/day, 8.387 hours/ns, 33.122 timesteps/s
71.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.99      | 29.99      | 29.99      |   0.0 | 99.33
Neigh   | 0.040619   | 0.040619   | 0.040619   |   0.0 |  0.13
Comm    | 0.020323   | 0.020323   | 0.020323   |   0.0 |  0.07
Output  | 3.26e-05   | 3.26e-05   | 3.26e-05   |   0.0 |  0.00
Modify  | 0.12982    | 0.12982    | 0.12982    |   0.0 |  0.43
Other   |            | 0.01065    |            |       |  0.04

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