# 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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   -2150.1871   -2150.1871   -2225.9344   -2225.9344       293.15       293.15    73828.774    73828.774     1095.873     1095.873 
    1000   -2062.8079   -2062.8079    -2136.896    -2136.896    286.72865    286.72865    77798.517    77798.517   -302.32568   -302.32568 
Loop time of 28.4952 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.032 ns/day, 7.915 hours/ns, 35.094 timesteps/s
73.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.304     | 28.304     | 28.304     |   0.0 | 99.33
Neigh   | 0.039937   | 0.039937   | 0.039937   |   0.0 |  0.14
Comm    | 0.020354   | 0.020354   | 0.020354   |   0.0 |  0.07
Output  | 5.53e-05   | 5.53e-05   | 5.53e-05   |   0.0 |  0.00
Modify  | 0.11998    | 0.11998    | 0.11998    |   0.0 |  0.42
Other   |            | 0.01118    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2806.00 ave        2806 max        2806 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:      62962.0 ave       62962 max       62962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62962
Ave neighs/atom = 31.481000
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 = 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   -2062.8079   -2062.8079    -2136.896    -2136.896    286.72865    286.72865    77798.517    77798.517   -302.32568   -302.32568 
    2000   -2066.4284   -2066.4284   -2141.6836   -2141.6836    291.24533    291.24533    77080.819    77080.819    68.175094    68.175094 
Loop time of 31.3751 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.754 ns/day, 8.715 hours/ns, 31.872 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    | 31.191     | 31.191     | 31.191     |   0.0 | 99.41
Neigh   | 0.040502   | 0.040502   | 0.040502   |   0.0 |  0.13
Comm    | 0.028114   | 0.028114   | 0.028114   |   0.0 |  0.09
Output  | 4.54e-05   | 4.54e-05   | 4.54e-05   |   0.0 |  0.00
Modify  | 0.10559    | 0.10559    | 0.10559    |   0.0 |  0.34
Other   |            | 0.009877   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2853.00 ave        2853 max        2853 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:      63302.0 ave       63302 max       63302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63302
Ave neighs/atom = 31.651000
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 = 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   -2066.4284   -2066.4284   -2141.6836   -2141.6836    291.24533    291.24533    77080.819    77080.819    68.175094    68.175094 
    3000   -2064.4656   -2064.4656   -2141.6537   -2141.6537     298.7259     298.7259    77511.617    77511.617   -147.98102   -147.98102 
Loop time of 32.4882 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.659 ns/day, 9.025 hours/ns, 30.780 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    | 32.251     | 32.251     | 32.251     |   0.0 | 99.27
Neigh   | 0.039126   | 0.039126   | 0.039126   |   0.0 |  0.12
Comm    | 0.020295   | 0.020295   | 0.020295   |   0.0 |  0.06
Output  | 4.5e-05    | 4.5e-05    | 4.5e-05    |   0.0 |  0.00
Modify  | 0.16734    | 0.16734    | 0.16734    |   0.0 |  0.52
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:        2866.00 ave        2866 max        2866 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:      62880.0 ave       62880 max       62880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62880
Ave neighs/atom = 31.440000
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 = 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   -2064.4656   -2064.4656   -2141.6537   -2141.6537     298.7259     298.7259    77511.617    77511.617   -147.98102   -147.98102 
    4000   -2070.0225   -2070.0225   -2144.3698   -2144.3698    287.73144    287.73144    77181.583    77181.583    7.3925891    7.3925891 
Loop time of 34.023 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.539 ns/day, 9.451 hours/ns, 29.392 timesteps/s
63.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.778     | 33.778     | 33.778     |   0.0 | 99.28
Neigh   | 0.041475   | 0.041475   | 0.041475   |   0.0 |  0.12
Comm    | 0.044638   | 0.044638   | 0.044638   |   0.0 |  0.13
Output  | 4.33e-05   | 4.33e-05   | 4.33e-05   |   0.0 |  0.00
Modify  | 0.14882    | 0.14882    | 0.14882    |   0.0 |  0.44
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:        2863.00 ave        2863 max        2863 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:      62950.0 ave       62950 max       62950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62950
Ave neighs/atom = 31.475000
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 = 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   -2070.0225   -2070.0225   -2144.3698   -2144.3698    287.73144    287.73144    77181.583    77181.583    7.3925891    7.3925891 
    5000   -2065.9654   -2065.9654   -2142.4122   -2142.4122    295.85723    295.85723    77145.746    77145.746    21.631413    21.631413 
Loop time of 32.5197 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.657 ns/day, 9.033 hours/ns, 30.751 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    | 32.226     | 32.226     | 32.226     |   0.0 | 99.10
Neigh   | 0.080465   | 0.080465   | 0.080465   |   0.0 |  0.25
Comm    | 0.045686   | 0.045686   | 0.045686   |   0.0 |  0.14
Output  | 3.09e-05   | 3.09e-05   | 3.09e-05   |   0.0 |  0.00
Modify  | 0.12693    | 0.12693    | 0.12693    |   0.0 |  0.39
Other   |            | 0.04048    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2845.00 ave        2845 max        2845 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:      63074.0 ave       63074 max       63074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63074
Ave neighs/atom = 31.537000
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 = 296.401628149952, Press = 83.6779870336114
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   -2065.9654   -2065.9654   -2142.4122   -2142.4122    295.85723    295.85723    77145.746    77145.746    21.631413    21.631413 
    6000   -2069.2175   -2069.2175    -2144.938    -2144.938    293.04621    293.04621    77324.458    77324.458   -153.36932   -153.36932 
Loop time of 33.153 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.606 ns/day, 9.209 hours/ns, 30.163 timesteps/s
64.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.947     | 32.947     | 32.947     |   0.0 | 99.38
Neigh   | 0.062555   | 0.062555   | 0.062555   |   0.0 |  0.19
Comm    | 0.041569   | 0.041569   | 0.041569   |   0.0 |  0.13
Output  | 6.76e-05   | 6.76e-05   | 6.76e-05   |   0.0 |  0.00
Modify  | 0.091753   | 0.091753   | 0.091753   |   0.0 |  0.28
Other   |            | 0.009998   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2872.00 ave        2872 max        2872 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:      62792.0 ave       62792 max       62792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62792
Ave neighs/atom = 31.396000
Neighbor list builds = 13
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 = 293.78564576107, Press = 17.1349552535736
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   -2069.2175   -2069.2175    -2144.938    -2144.938    293.04621    293.04621    77324.458    77324.458   -153.36932   -153.36932 
    7000   -2070.7641   -2070.7641   -2143.1325   -2143.1325    280.07343    280.07343    76888.906    76888.906     351.7369     351.7369 
Loop time of 33.0597 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.613 ns/day, 9.183 hours/ns, 30.248 timesteps/s
65.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.833     | 32.833     | 32.833     |   0.0 | 99.31
Neigh   | 0.063257   | 0.063257   | 0.063257   |   0.0 |  0.19
Comm    | 0.020583   | 0.020583   | 0.020583   |   0.0 |  0.06
Output  | 2.92e-05   | 2.92e-05   | 2.92e-05   |   0.0 |  0.00
Modify  | 0.13262    | 0.13262    | 0.13262    |   0.0 |  0.40
Other   |            | 0.01       |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2853.00 ave        2853 max        2853 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:      62860.0 ave       62860 max       62860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62860
Ave neighs/atom = 31.430000
Neighbor list builds = 13
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 = 292.882467539617, Press = -13.6010052031044
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   -2070.7641   -2070.7641   -2143.1325   -2143.1325    280.07343    280.07343    76888.906    76888.906     351.7369     351.7369 
    8000   -2065.5503   -2065.5503   -2141.8599   -2141.8599    295.32605    295.32605    77284.471    77284.471    62.572917    62.572917 
Loop time of 29.939 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.886 ns/day, 8.316 hours/ns, 33.401 timesteps/s
72.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.714     | 29.714     | 29.714     |   0.0 | 99.25
Neigh   | 0.044314   | 0.044314   | 0.044314   |   0.0 |  0.15
Comm    | 0.040405   | 0.040405   | 0.040405   |   0.0 |  0.13
Output  | 2.61e-05   | 2.61e-05   | 2.61e-05   |   0.0 |  0.00
Modify  | 0.1301     | 0.1301     | 0.1301     |   0.0 |  0.43
Other   |            | 0.009896   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2866.00 ave        2866 max        2866 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:      62920.0 ave       62920 max       62920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62920
Ave neighs/atom = 31.460000
Neighbor list builds = 13
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 = 293.324468294316, Press = 6.54185306876066
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   -2065.5503   -2065.5503   -2141.8599   -2141.8599    295.32605    295.32605    77284.471    77284.471    62.572917    62.572917 
    9000   -2068.0409   -2068.0409   -2142.8826   -2142.8826     289.6451     289.6451    77433.936    77433.936   -237.74264   -237.74264 
Loop time of 32.4992 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.659 ns/day, 9.028 hours/ns, 30.770 timesteps/s
66.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.269     | 32.269     | 32.269     |   0.0 | 99.29
Neigh   | 0.040036   | 0.040036   | 0.040036   |   0.0 |  0.12
Comm    | 0.020394   | 0.020394   | 0.020394   |   0.0 |  0.06
Output  | 3.08e-05   | 3.08e-05   | 3.08e-05   |   0.0 |  0.00
Modify  | 0.11919    | 0.11919    | 0.11919    |   0.0 |  0.37
Other   |            | 0.05017    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2860.00 ave        2860 max        2860 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:      62982.0 ave       62982 max       62982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62982
Ave neighs/atom = 31.491000
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 = 293.744991819059, Press = 1.46767715212826
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   -2068.0409   -2068.0409   -2142.8826   -2142.8826     289.6451     289.6451    77433.936    77433.936   -237.74264   -237.74264 
   10000   -2063.9029   -2063.9029   -2141.1546   -2141.1546    298.97198    298.97198    77193.756    77193.756    172.32866    172.32866 
Loop time of 32.9354 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.623 ns/day, 9.149 hours/ns, 30.362 timesteps/s
65.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.674     | 32.674     | 32.674     |   0.0 | 99.21
Neigh   | 0.053112   | 0.053112   | 0.053112   |   0.0 |  0.16
Comm    | 0.042983   | 0.042983   | 0.042983   |   0.0 |  0.13
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.15305    | 0.15305    | 0.15305    |   0.0 |  0.46
Other   |            | 0.01225    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2885.00 ave        2885 max        2885 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:      63036.0 ave       63036 max       63036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63036
Ave neighs/atom = 31.518000
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 = 293.696167483854, Press = 1.21463187237512
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   -2063.9029   -2063.9029   -2141.1546   -2141.1546    298.97198    298.97198    77193.756    77193.756    172.32866    172.32866 
   11000    -2064.206    -2064.206   -2141.6918   -2141.6918    299.87827    299.87827    77475.906    77475.906   -241.31009   -241.31009 
Loop time of 31.1417 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.774 ns/day, 8.650 hours/ns, 32.111 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    | 30.874     | 30.874     | 30.874     |   0.0 | 99.14
Neigh   | 0.063543   | 0.063543   | 0.063543   |   0.0 |  0.20
Comm    | 0.060587   | 0.060587   | 0.060587   |   0.0 |  0.19
Output  | 3.09e-05   | 3.09e-05   | 3.09e-05   |   0.0 |  0.00
Modify  | 0.1131     | 0.1131     | 0.1131     |   0.0 |  0.36
Other   |            | 0.03018    |            |       |  0.10

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2847.00 ave        2847 max        2847 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:      62844.0 ave       62844 max       62844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62844
Ave neighs/atom = 31.422000
Neighbor list builds = 13
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 = 293.796911786365, Press = -0.450468775783691
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    -2064.206    -2064.206   -2141.6918   -2141.6918    299.87827    299.87827    77475.906    77475.906   -241.31009   -241.31009 
   12000   -2067.1742   -2067.1742    -2146.259    -2146.259    306.06628    306.06628     76927.55     76927.55    355.96784    355.96784 
Loop time of 32.2102 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.682 ns/day, 8.947 hours/ns, 31.046 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    | 32.039     | 32.039     | 32.039     |   0.0 | 99.47
Neigh   | 0.046592   | 0.046592   | 0.046592   |   0.0 |  0.14
Comm    | 0.02119    | 0.02119    | 0.02119    |   0.0 |  0.07
Output  | 3.07e-05   | 3.07e-05   | 3.07e-05   |   0.0 |  0.00
Modify  | 0.093219   | 0.093219   | 0.093219   |   0.0 |  0.29
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:        2845.00 ave        2845 max        2845 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:      63474.0 ave       63474 max       63474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63474
Ave neighs/atom = 31.737000
Neighbor list builds = 13
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 = 293.786930931501, Press = 0.339801237604449
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   -2067.1742   -2067.1742    -2146.259    -2146.259    306.06628    306.06628     76927.55     76927.55    355.96784    355.96784 
   13000   -2067.0931   -2067.0931   -2141.8446   -2141.8446    289.29594    289.29594    77658.865    77658.865   -565.35486   -565.35486 
Loop time of 31.7125 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.724 ns/day, 8.809 hours/ns, 31.533 timesteps/s
67.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.485     | 31.485     | 31.485     |   0.0 | 99.28
Neigh   | 0.06726    | 0.06726    | 0.06726    |   0.0 |  0.21
Comm    | 0.040294   | 0.040294   | 0.040294   |   0.0 |  0.13
Output  | 3.09e-05   | 3.09e-05   | 3.09e-05   |   0.0 |  0.00
Modify  | 0.11014    | 0.11014    | 0.11014    |   0.0 |  0.35
Other   |            | 0.009888   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2816.00 ave        2816 max        2816 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:      62780.0 ave       62780 max       62780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62780
Ave neighs/atom = 31.390000
Neighbor list builds = 13
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 = 293.820132716257, Press = 0.520010540017886
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   -2067.0931   -2067.0931   -2141.8446   -2141.8446    289.29594    289.29594    77658.865    77658.865   -565.35486   -565.35486 
   14000   -2068.8497   -2068.8497   -2142.7079   -2142.7079     285.8391     285.8391    77061.977    77061.977    187.47689    187.47689 
Loop time of 30.9897 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.788 ns/day, 8.608 hours/ns, 32.269 timesteps/s
69.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.757     | 30.757     | 30.757     |   0.0 | 99.25
Neigh   | 0.062844   | 0.062844   | 0.062844   |   0.0 |  0.20
Comm    | 0.040243   | 0.040243   | 0.040243   |   0.0 |  0.13
Output  | 3.15e-05   | 3.15e-05   | 3.15e-05   |   0.0 |  0.00
Modify  | 0.11988    | 0.11988    | 0.11988    |   0.0 |  0.39
Other   |            | 0.009931   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2863.00 ave        2863 max        2863 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:      63286.0 ave       63286 max       63286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63286
Ave neighs/atom = 31.643000
Neighbor list builds = 13
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 = 293.619392468706, Press = -1.17220259480426
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   -2068.8497   -2068.8497   -2142.7079   -2142.7079     285.8391     285.8391    77061.977    77061.977    187.47689    187.47689 
   15000   -2069.5132   -2069.5132    -2144.559    -2144.559     290.4352     290.4352    77135.276    77135.276    145.55245    145.55245 
Loop time of 26.938 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.207 ns/day, 7.483 hours/ns, 37.122 timesteps/s
80.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.742     | 26.742     | 26.742     |   0.0 | 99.27
Neigh   | 0.039919   | 0.039919   | 0.039919   |   0.0 |  0.15
Comm    | 0.05603    | 0.05603    | 0.05603    |   0.0 |  0.21
Output  | 2.82e-05   | 2.82e-05   | 2.82e-05   |   0.0 |  0.00
Modify  | 0.090091   | 0.090091   | 0.090091   |   0.0 |  0.33
Other   |            | 0.01006    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2874.00 ave        2874 max        2874 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:      63176.0 ave       63176 max       63176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63176
Ave neighs/atom = 31.588000
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 = 293.589004467615, Press = 0.70737172009081
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   -2069.5132   -2069.5132    -2144.559    -2144.559     290.4352     290.4352    77135.276    77135.276    145.55245    145.55245 
   16000   -2070.2432   -2070.2432   -2144.9944   -2144.9944    289.29492    289.29492    77257.319    77257.319   -9.2443427   -9.2443427 
Loop time of 29.8758 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.892 ns/day, 8.299 hours/ns, 33.472 timesteps/s
72.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.617     | 29.617     | 29.617     |   0.0 | 99.13
Neigh   | 0.058407   | 0.058407   | 0.058407   |   0.0 |  0.20
Comm    | 0.020765   | 0.020765   | 0.020765   |   0.0 |  0.07
Output  | 2.5e-05    | 2.5e-05    | 2.5e-05    |   0.0 |  0.00
Modify  | 0.16986    | 0.16986    | 0.16986    |   0.0 |  0.57
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:        2854.00 ave        2854 max        2854 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:      62702.0 ave       62702 max       62702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62702
Ave neighs/atom = 31.351000
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 = 293.508604362148, Press = -0.207457215928408
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   -2070.2432   -2070.2432   -2144.9944   -2144.9944    289.29492    289.29492    77257.319    77257.319   -9.2443427   -9.2443427 
   17000   -2065.7979   -2065.7979   -2141.6308   -2141.6308    293.48128    293.48128    77134.869    77134.869    155.16202    155.16202 
Loop time of 29.6202 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.917 ns/day, 8.228 hours/ns, 33.761 timesteps/s
72.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.391     | 29.391     | 29.391     |   0.0 | 99.23
Neigh   | 0.062294   | 0.062294   | 0.062294   |   0.0 |  0.21
Comm    | 0.026229   | 0.026229   | 0.026229   |   0.0 |  0.09
Output  | 3.08e-05   | 3.08e-05   | 3.08e-05   |   0.0 |  0.00
Modify  | 0.13099    | 0.13099    | 0.13099    |   0.0 |  0.44
Other   |            | 0.009927   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2840.00 ave        2840 max        2840 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:      62958.0 ave       62958 max       62958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62958
Ave neighs/atom = 31.479000
Neighbor list builds = 13
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 = 293.383335220964, Press = 1.55374812683366
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   -2065.7979   -2065.7979   -2141.6308   -2141.6308    293.48128    293.48128    77134.869    77134.869    155.16202    155.16202 
   18000    -2066.344    -2066.344   -2141.8533   -2141.8533      292.229      292.229    77548.168    77548.168   -163.64714   -163.64714 
Loop time of 28.9624 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.983 ns/day, 8.045 hours/ns, 34.528 timesteps/s
74.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.758     | 28.758     | 28.758     |   0.0 | 99.29
Neigh   | 0.063252   | 0.063252   | 0.063252   |   0.0 |  0.22
Comm    | 0.020486   | 0.020486   | 0.020486   |   0.0 |  0.07
Output  | 2.37e-05   | 2.37e-05   | 2.37e-05   |   0.0 |  0.00
Modify  | 0.11066    | 0.11066    | 0.11066    |   0.0 |  0.38
Other   |            | 0.009918   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2837.00 ave        2837 max        2837 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:      62856.0 ave       62856 max       62856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62856
Ave neighs/atom = 31.428000
Neighbor list builds = 13
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
77258.1400635738

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0