# 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 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 19.6059 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.407 ns/day, 5.446 hours/ns, 51.005 timesteps/s
91.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.45      | 19.45      | 19.45      |   0.0 | 99.20
Neigh   | 0.039211   | 0.039211   | 0.039211   |   0.0 |  0.20
Comm    | 0.020487   | 0.020487   | 0.020487   |   0.0 |  0.10
Output  | 3.95e-05   | 3.95e-05   | 3.95e-05   |   0.0 |  0.00
Modify  | 0.08622    | 0.08622    | 0.08622    |   0.0 |  0.44
Other   |            | 0.01015    |            |       |  0.05

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 21.5691 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.006 ns/day, 5.991 hours/ns, 46.363 timesteps/s
84.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.385     | 21.385     | 21.385     |   0.0 | 99.15
Neigh   | 0.043658   | 0.043658   | 0.043658   |   0.0 |  0.20
Comm    | 0.021204   | 0.021204   | 0.021204   |   0.0 |  0.10
Output  | 4.5e-05    | 4.5e-05    | 4.5e-05    |   0.0 |  0.00
Modify  | 0.10864    | 0.10864    | 0.10864    |   0.0 |  0.50
Other   |            | 0.01034    |            |       |  0.05

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 19.1956 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.501 ns/day, 5.332 hours/ns, 52.095 timesteps/s
95.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.038     | 19.038     | 19.038     |   0.0 | 99.18
Neigh   | 0.041199   | 0.041199   | 0.041199   |   0.0 |  0.21
Comm    | 0.020323   | 0.020323   | 0.020323   |   0.0 |  0.11
Output  | 5.07e-05   | 5.07e-05   | 5.07e-05   |   0.0 |  0.00
Modify  | 0.086082   | 0.086082   | 0.086082   |   0.0 |  0.45
Other   |            | 0.01015    |            |       |  0.05

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 18.633 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.637 ns/day, 5.176 hours/ns, 53.668 timesteps/s
97.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.458     | 18.458     | 18.458     |   0.0 | 99.06
Neigh   | 0.039494   | 0.039494   | 0.039494   |   0.0 |  0.21
Comm    | 0.02026    | 0.02026    | 0.02026    |   0.0 |  0.11
Output  | 4e-05      | 4e-05      | 4e-05      |   0.0 |  0.00
Modify  | 0.10538    | 0.10538    | 0.10538    |   0.0 |  0.57
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:        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 18.5221 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.665 ns/day, 5.145 hours/ns, 53.990 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    | 18.358     | 18.358     | 18.358     |   0.0 | 99.11
Neigh   | 0.040917   | 0.040917   | 0.040917   |   0.0 |  0.22
Comm    | 0.020121   | 0.020121   | 0.020121   |   0.0 |  0.11
Output  | 3.35e-05   | 3.35e-05   | 3.35e-05   |   0.0 |  0.00
Modify  | 0.093303   | 0.093303   | 0.093303   |   0.0 |  0.50
Other   |            | 0.01001    |            |       |  0.05

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 19.2223 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.495 ns/day, 5.340 hours/ns, 52.023 timesteps/s
94.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.059     | 19.059     | 19.059     |   0.0 | 99.15
Neigh   | 0.043997   | 0.043997   | 0.043997   |   0.0 |  0.23
Comm    | 0.020118   | 0.020118   | 0.020118   |   0.0 |  0.10
Output  | 3.15e-05   | 3.15e-05   | 3.15e-05   |   0.0 |  0.00
Modify  | 0.089146   | 0.089146   | 0.089146   |   0.0 |  0.46
Other   |            | 0.009957   |            |       |  0.05

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 18.0321 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.791 ns/day, 5.009 hours/ns, 55.457 timesteps/s
98.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.851     | 17.851     | 17.851     |   0.0 | 99.00
Neigh   | 0.042413   | 0.042413   | 0.042413   |   0.0 |  0.24
Comm    | 0.019966   | 0.019966   | 0.019966   |   0.0 |  0.11
Output  | 3.06e-05   | 3.06e-05   | 3.06e-05   |   0.0 |  0.00
Modify  | 0.10845    | 0.10845    | 0.10845    |   0.0 |  0.60
Other   |            | 0.01       |            |       |  0.06

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 18.6913 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.622 ns/day, 5.192 hours/ns, 53.501 timesteps/s
97.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.527     | 18.527     | 18.527     |   0.0 | 99.12
Neigh   | 0.043922   | 0.043922   | 0.043922   |   0.0 |  0.23
Comm    | 0.0201     | 0.0201     | 0.0201     |   0.0 |  0.11
Output  | 3.14e-05   | 3.14e-05   | 3.14e-05   |   0.0 |  0.00
Modify  | 0.089681   | 0.089681   | 0.089681   |   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:        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 18.9633 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.556 ns/day, 5.268 hours/ns, 52.733 timesteps/s
95.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.783     | 18.783     | 18.783     |   0.0 | 99.05
Neigh   | 0.040734   | 0.040734   | 0.040734   |   0.0 |  0.21
Comm    | 0.020148   | 0.020148   | 0.020148   |   0.0 |  0.11
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.10979    | 0.10979    | 0.10979    |   0.0 |  0.58
Other   |            | 0.01011    |            |       |  0.05

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 18.5152 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.666 ns/day, 5.143 hours/ns, 54.010 timesteps/s
97.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.355     | 18.355     | 18.355     |   0.0 | 99.13
Neigh   | 0.040096   | 0.040096   | 0.040096   |   0.0 |  0.22
Comm    | 0.020123   | 0.020123   | 0.020123   |   0.0 |  0.11
Output  | 3.19e-05   | 3.19e-05   | 3.19e-05   |   0.0 |  0.00
Modify  | 0.089874   | 0.089874   | 0.089874   |   0.0 |  0.49
Other   |            | 0.01012    |            |       |  0.05

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 19.1788 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.505 ns/day, 5.327 hours/ns, 52.141 timesteps/s
94.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.014     | 19.014     | 19.014     |   0.0 | 99.14
Neigh   | 0.044046   | 0.044046   | 0.044046   |   0.0 |  0.23
Comm    | 0.020258   | 0.020258   | 0.020258   |   0.0 |  0.11
Output  | 3.17e-05   | 3.17e-05   | 3.17e-05   |   0.0 |  0.00
Modify  | 0.090613   | 0.090613   | 0.090613   |   0.0 |  0.47
Other   |            | 0.01021    |            |       |  0.05

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 18.3899 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.698 ns/day, 5.108 hours/ns, 54.378 timesteps/s
98.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.22      | 18.22      | 18.22      |   0.0 | 99.08
Neigh   | 0.04407    | 0.04407    | 0.04407    |   0.0 |  0.24
Comm    | 0.020065   | 0.020065   | 0.020065   |   0.0 |  0.11
Output  | 3.06e-05   | 3.06e-05   | 3.06e-05   |   0.0 |  0.00
Modify  | 0.095323   | 0.095323   | 0.095323   |   0.0 |  0.52
Other   |            | 0.01003    |            |       |  0.05

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 18.7142 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.617 ns/day, 5.198 hours/ns, 53.435 timesteps/s
96.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.533     | 18.533     | 18.533     |   0.0 | 99.03
Neigh   | 0.062085   | 0.062085   | 0.062085   |   0.0 |  0.33
Comm    | 0.020024   | 0.020024   | 0.020024   |   0.0 |  0.11
Output  | 3.16e-05   | 3.16e-05   | 3.16e-05   |   0.0 |  0.00
Modify  | 0.089467   | 0.089467   | 0.089467   |   0.0 |  0.48
Other   |            | 0.009917   |            |       |  0.05

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 18.9774 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.553 ns/day, 5.271 hours/ns, 52.694 timesteps/s
95.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.812     | 18.812     | 18.812     |   0.0 | 99.13
Neigh   | 0.044815   | 0.044815   | 0.044815   |   0.0 |  0.24
Comm    | 0.020294   | 0.020294   | 0.020294   |   0.0 |  0.11
Output  | 2.91e-05   | 2.91e-05   | 2.91e-05   |   0.0 |  0.00
Modify  | 0.089784   | 0.089784   | 0.089784   |   0.0 |  0.47
Other   |            | 0.009995   |            |       |  0.05

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 18.0173 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.795 ns/day, 5.005 hours/ns, 55.502 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 | 99.11
Neigh   | 0.039765   | 0.039765   | 0.039765   |   0.0 |  0.22
Comm    | 0.020199   | 0.020199   | 0.020199   |   0.0 |  0.11
Output  | 3.23e-05   | 3.23e-05   | 3.23e-05   |   0.0 |  0.00
Modify  | 0.089652   | 0.089652   | 0.089652   |   0.0 |  0.50
Other   |            | 0.01005    |            |       |  0.06

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 17.3502 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.980 ns/day, 4.819 hours/ns, 57.636 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    | 17.196     | 17.196     | 17.196     |   0.0 | 99.11
Neigh   | 0.037975   | 0.037975   | 0.037975   |   0.0 |  0.22
Comm    | 0.019599   | 0.019599   | 0.019599   |   0.0 |  0.11
Output  | 2.45e-05   | 2.45e-05   | 2.45e-05   |   0.0 |  0.00
Modify  | 0.086892   | 0.086892   | 0.086892   |   0.0 |  0.50
Other   |            | 0.009908   |            |       |  0.06

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 16.9635 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.093 ns/day, 4.712 hours/ns, 58.950 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.806     | 16.806     | 16.806     |   0.0 | 99.07
Neigh   | 0.042061   | 0.042061   | 0.042061   |   0.0 |  0.25
Comm    | 0.019393   | 0.019393   | 0.019393   |   0.0 |  0.11
Output  | 3.07e-05   | 3.07e-05   | 3.07e-05   |   0.0 |  0.00
Modify  | 0.086176   | 0.086176   | 0.086176   |   0.0 |  0.51
Other   |            | 0.009668   |            |       |  0.06

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 17.2225 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.017 ns/day, 4.784 hours/ns, 58.064 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    | 17.064     | 17.064     | 17.064     |   0.0 | 99.08
Neigh   | 0.042063   | 0.042063   | 0.042063   |   0.0 |  0.24
Comm    | 0.019467   | 0.019467   | 0.019467   |   0.0 |  0.11
Output  | 2.2e-05    | 2.2e-05    | 2.2e-05    |   0.0 |  0.00
Modify  | 0.08708    | 0.08708    | 0.08708    |   0.0 |  0.51
Other   |            | 0.009752   |            |       |  0.06

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