# 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 4.9497474655508995*${_u_distance}
variable latticeconst_converted equal 4.9497474655508995*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.9497474655509
Lattice spacing in x,y,z = 4.9497475 4.9497475 4.9497475
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 (49.497475 49.497475 49.497475)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.007 seconds

variable mass_converted equal 207.2*${_u_mass}
variable mass_converted equal 207.2*1

kim_interactions Pb
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_EtesamiBaskesLaradji_2018_PbSn__MO_162736908871_000
pair_coeff * * Pb
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 207.2

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 121268.812771005    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.812771005/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.812771005/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.812771005/(1*1*${_u_distance})
variable      V0_metal equal 121268.812771005/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 121268.812771005*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 121268.812771005 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7998.1292   -7998.1292        -8160        -8160       313.15       313.15    121268.81    121268.81    1425.7345    1425.7345 
    1000   -7815.0235   -7815.0235   -7974.5004   -7974.5004    308.51891    308.51891    125116.91    125116.91   -691.98361   -691.98361 
Loop time of 112.652 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.767 ns/day, 31.292 hours/ns, 8.877 timesteps/s
48.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.11     | 112.11     | 112.11     |   0.0 | 99.52
Neigh   | 0.067753   | 0.067753   | 0.067753   |   0.0 |  0.06
Comm    | 0.094088   | 0.094088   | 0.094088   |   0.0 |  0.08
Output  | 4.41e-05   | 4.41e-05   | 4.41e-05   |   0.0 |  0.00
Modify  | 0.35864    | 0.35864    | 0.35864    |   0.0 |  0.32
Other   |            | 0.01791    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4914.00 ave        4914 max        4914 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:      218846.0 ave      218846 max      218846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218846
Ave neighs/atom = 54.711500
Neighbor list builds = 3
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) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7815.0235   -7815.0235   -7974.5004   -7974.5004    308.51891    308.51891    125116.91    125116.91   -691.98361   -691.98361 
    2000   -7827.5715   -7827.5715   -7985.0112   -7985.0112    304.57787    304.57787    124717.26    124717.26   -23.416356   -23.416356 
Loop time of 113.163 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.763 ns/day, 31.434 hours/ns, 8.837 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.67     | 112.67     | 112.67     |   0.0 | 99.56
Neigh   | 0.075427   | 0.075427   | 0.075427   |   0.0 |  0.07
Comm    | 0.088122   | 0.088122   | 0.088122   |   0.0 |  0.08
Output  | 5.03e-05   | 5.03e-05   | 5.03e-05   |   0.0 |  0.00
Modify  | 0.29621    | 0.29621    | 0.29621    |   0.0 |  0.26
Other   |            | 0.0376     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4786.00 ave        4786 max        4786 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:      218568.0 ave      218568 max      218568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218568
Ave neighs/atom = 54.642000
Neighbor list builds = 4
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) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7827.5715   -7827.5715   -7985.0112   -7985.0112    304.57787    304.57787    124717.26    124717.26   -23.416356   -23.416356 
    3000   -7826.2947   -7826.2947   -7987.4419   -7987.4419    311.75006    311.75006    124652.31    124652.31    4.9618451    4.9618451 
Loop time of 109.556 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.789 ns/day, 30.432 hours/ns, 9.128 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.15     | 109.15     | 109.15     |   0.0 | 99.63
Neigh   | 0.054454   | 0.054454   | 0.054454   |   0.0 |  0.05
Comm    | 0.053042   | 0.053042   | 0.053042   |   0.0 |  0.05
Output  | 5e-05      | 5e-05      | 5e-05      |   0.0 |  0.00
Modify  | 0.28429    | 0.28429    | 0.28429    |   0.0 |  0.26
Other   |            | 0.01758    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4840.00 ave        4840 max        4840 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:      218410.0 ave      218410 max      218410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218410
Ave neighs/atom = 54.602500
Neighbor list builds = 4
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) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7826.2947   -7826.2947   -7987.4419   -7987.4419    311.75006    311.75006    124652.31    124652.31    4.9618451    4.9618451 
    4000   -7830.1115   -7830.1115   -7992.0583   -7992.0583    313.29695    313.29695    124669.59    124669.59   -280.24222   -280.24222 
Loop time of 113.776 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.759 ns/day, 31.605 hours/ns, 8.789 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.34     | 113.34     | 113.34     |   0.0 | 99.62
Neigh   | 0.02909    | 0.02909    | 0.02909    |   0.0 |  0.03
Comm    | 0.073216   | 0.073216   | 0.073216   |   0.0 |  0.06
Output  | 4.15e-05   | 4.15e-05   | 4.15e-05   |   0.0 |  0.00
Modify  | 0.27466    | 0.27466    | 0.27466    |   0.0 |  0.24
Other   |            | 0.05862    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4865.00 ave        4865 max        4865 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:      218210.0 ave      218210 max      218210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218210
Ave neighs/atom = 54.552500
Neighbor list builds = 3
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) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7830.1115   -7830.1115   -7992.0583   -7992.0583    313.29695    313.29695    124669.59    124669.59   -280.24222   -280.24222 
    5000    -7825.243    -7825.243   -7987.4678   -7987.4678    313.83492    313.83492    124747.29    124747.29   -196.56716   -196.56716 
Loop time of 114.707 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.753 ns/day, 31.863 hours/ns, 8.718 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.19     | 114.19     | 114.19     |   0.0 | 99.55
Neigh   | 0.073608   | 0.073608   | 0.073608   |   0.0 |  0.06
Comm    | 0.079031   | 0.079031   | 0.079031   |   0.0 |  0.07
Output  | 3.72e-05   | 3.72e-05   | 3.72e-05   |   0.0 |  0.00
Modify  | 0.34731    | 0.34731    | 0.34731    |   0.0 |  0.30
Other   |            | 0.01815    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4859.00 ave        4859 max        4859 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:      218478.0 ave      218478 max      218478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218478
Ave neighs/atom = 54.619500
Neighbor list builds = 3
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 = 311.726458383222, Press = 179.884684981959
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -7825.243    -7825.243   -7987.4678   -7987.4678    313.83492    313.83492    124747.29    124747.29   -196.56716   -196.56716 
    6000   -7826.1421   -7826.1421   -7988.0654   -7988.0654    313.25161    313.25161    124771.23    124771.23   -288.89451   -288.89451 
Loop time of 113.425 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.762 ns/day, 31.507 hours/ns, 8.816 timesteps/s
48.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.89     | 112.89     | 112.89     |   0.0 | 99.53
Neigh   | 0.06647    | 0.06647    | 0.06647    |   0.0 |  0.06
Comm    | 0.064117   | 0.064117   | 0.064117   |   0.0 |  0.06
Output  | 3.49e-05   | 3.49e-05   | 3.49e-05   |   0.0 |  0.00
Modify  | 0.38957    | 0.38957    | 0.38957    |   0.0 |  0.34
Other   |            | 0.01841    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4851.00 ave        4851 max        4851 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:      218106.0 ave      218106 max      218106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218106
Ave neighs/atom = 54.526500
Neighbor list builds = 4
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 = 313.654461731014, Press = 16.7396901704971
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7826.1421   -7826.1421   -7988.0654   -7988.0654    313.25161    313.25161    124771.23    124771.23   -288.89451   -288.89451 
    7000   -7828.2166   -7828.2166   -7990.8692   -7990.8692     314.6626     314.6626    124735.24    124735.24   -442.67303   -442.67303 
Loop time of 108 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.800 ns/day, 30.000 hours/ns, 9.259 timesteps/s
50.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.57     | 107.57     | 107.57     |   0.0 | 99.60
Neigh   | 0.075483   | 0.075483   | 0.075483   |   0.0 |  0.07
Comm    | 0.053029   | 0.053029   | 0.053029   |   0.0 |  0.05
Output  | 2.96e-05   | 2.96e-05   | 2.96e-05   |   0.0 |  0.00
Modify  | 0.28376    | 0.28376    | 0.28376    |   0.0 |  0.26
Other   |            | 0.01767    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4800.00 ave        4800 max        4800 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:      218432.0 ave      218432 max      218432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218432
Ave neighs/atom = 54.608000
Neighbor list builds = 4
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 = 313.430960539546, Press = 5.94377844754849
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7828.2166   -7828.2166   -7990.8692   -7990.8692     314.6626     314.6626    124735.24    124735.24   -442.67303   -442.67303 
    8000   -7831.9144   -7831.9144   -7992.9867   -7992.9867     311.6054     311.6054    124632.43    124632.43   -156.48814   -156.48814 
Loop time of 108.992 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.793 ns/day, 30.276 hours/ns, 9.175 timesteps/s
50.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.46     | 108.46     | 108.46     |   0.0 | 99.51
Neigh   | 0.066135   | 0.066135   | 0.066135   |   0.0 |  0.06
Comm    | 0.072785   | 0.072785   | 0.072785   |   0.0 |  0.07
Output  | 2.89e-05   | 2.89e-05   | 2.89e-05   |   0.0 |  0.00
Modify  | 0.35803    | 0.35803    | 0.35803    |   0.0 |  0.33
Other   |            | 0.03786    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4861.00 ave        4861 max        4861 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:      218512.0 ave      218512 max      218512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218512
Ave neighs/atom = 54.628000
Neighbor list builds = 3
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 = 313.426443395896, Press = 1.09657708219096
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7831.9144   -7831.9144   -7992.9867   -7992.9867     311.6054     311.6054    124632.43    124632.43   -156.48814   -156.48814 
    9000   -7830.1657   -7830.1657    -7990.906    -7990.906    310.96298    310.96298    124713.34    124713.34   -312.21367   -312.21367 
Loop time of 108.069 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.799 ns/day, 30.019 hours/ns, 9.253 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.6      | 107.6      | 107.6      |   0.0 | 99.56
Neigh   | 0.07327    | 0.07327    | 0.07327    |   0.0 |  0.07
Comm    | 0.10341    | 0.10341    | 0.10341    |   0.0 |  0.10
Output  | 2.88e-05   | 2.88e-05   | 2.88e-05   |   0.0 |  0.00
Modify  | 0.21843    | 0.21843    | 0.21843    |   0.0 |  0.20
Other   |            | 0.07772    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4830.00 ave        4830 max        4830 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:      218200.0 ave      218200 max      218200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218200
Ave neighs/atom = 54.550000
Neighbor list builds = 4
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 = 313.289400798534, Press = -1.56018750859839
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7830.1657   -7830.1657    -7990.906    -7990.906    310.96298    310.96298    124713.34    124713.34   -312.21367   -312.21367 
   10000   -7826.7556   -7826.7556   -7989.7319   -7989.7319    315.28878    315.28878    124606.47    124606.47    200.02149    200.02149 
Loop time of 110.226 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.784 ns/day, 30.618 hours/ns, 9.072 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.73     | 109.73     | 109.73     |   0.0 | 99.55
Neigh   | 0.073632   | 0.073632   | 0.073632   |   0.0 |  0.07
Comm    | 0.083254   | 0.083254   | 0.083254   |   0.0 |  0.08
Output  | 2.88e-05   | 2.88e-05   | 2.88e-05   |   0.0 |  0.00
Modify  | 0.27684    | 0.27684    | 0.27684    |   0.0 |  0.25
Other   |            | 0.05796    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4817.00 ave        4817 max        4817 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:      218386.0 ave      218386 max      218386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218386
Ave neighs/atom = 54.596500
Neighbor list builds = 4
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 = 313.239186748041, Press = -0.723437060590228
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7826.7556   -7826.7556   -7989.7319   -7989.7319    315.28878    315.28878    124606.47    124606.47    200.02149    200.02149 
   11000   -7829.6614   -7829.6614   -7991.2094   -7991.2094    312.52561    312.52561    124559.78    124559.78     211.8316     211.8316 
Loop time of 109.002 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.793 ns/day, 30.278 hours/ns, 9.174 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.58     | 108.58     | 108.58     |   0.0 | 99.62
Neigh   | 0.056972   | 0.056972   | 0.056972   |   0.0 |  0.05
Comm    | 0.054619   | 0.054619   | 0.054619   |   0.0 |  0.05
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.28899    | 0.28899    | 0.28899    |   0.0 |  0.27
Other   |            | 0.01806    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4878.00 ave        4878 max        4878 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:      218304.0 ave      218304 max      218304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218304
Ave neighs/atom = 54.576000
Neighbor list builds = 4
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 = 312.946342124429, Press = 2.19283193520007
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7829.6614   -7829.6614   -7991.2094   -7991.2094    312.52561    312.52561    124559.78    124559.78     211.8316     211.8316 
   12000   -7825.8863   -7825.8863   -7990.0904   -7990.0904    317.66385    317.66385    124566.66    124566.66    250.56091    250.56091 
Loop time of 111.22 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.777 ns/day, 30.895 hours/ns, 8.991 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.65     | 110.65     | 110.65     |   0.0 | 99.49
Neigh   | 0.035313   | 0.035313   | 0.035313   |   0.0 |  0.03
Comm    | 0.11328    | 0.11328    | 0.11328    |   0.0 |  0.10
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.40206    | 0.40206    | 0.40206    |   0.0 |  0.36
Other   |            | 0.01842    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4877.00 ave        4877 max        4877 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:      218446.0 ave      218446 max      218446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218446
Ave neighs/atom = 54.611500
Neighbor list builds = 4
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 = 313.115202395011, Press = 3.49321514956342
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7825.8863   -7825.8863   -7990.0904   -7990.0904    317.66385    317.66385    124566.66    124566.66    250.56091    250.56091 
   13000   -7825.8469   -7825.8469     -7990.86     -7990.86    319.22889    319.22889    124724.14    124724.14    -333.1316    -333.1316 
Loop time of 108.868 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.794 ns/day, 30.241 hours/ns, 9.185 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.37     | 108.37     | 108.37     |   0.0 | 99.54
Neigh   | 0.066971   | 0.066971   | 0.066971   |   0.0 |  0.06
Comm    | 0.059698   | 0.059698   | 0.059698   |   0.0 |  0.05
Output  | 3.02e-05   | 3.02e-05   | 3.02e-05   |   0.0 |  0.00
Modify  | 0.35236    | 0.35236    | 0.35236    |   0.0 |  0.32
Other   |            | 0.02096    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4882.00 ave        4882 max        4882 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:      218516.0 ave      218516 max      218516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218516
Ave neighs/atom = 54.629000
Neighbor list builds = 3
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 = 313.250260847869, Press = 2.21779721537838
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7825.8469   -7825.8469     -7990.86     -7990.86    319.22889    319.22889    124724.14    124724.14    -333.1316    -333.1316 
   14000   -7825.2211   -7825.2211   -7988.5143   -7988.5143    315.90179    315.90179    124879.82    124879.82   -737.80833   -737.80833 
Loop time of 101.087 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.855 ns/day, 28.080 hours/ns, 9.892 timesteps/s
54.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.54     | 100.54     | 100.54     |   0.0 | 99.46
Neigh   | 0.087445   | 0.087445   | 0.087445   |   0.0 |  0.09
Comm    | 0.075377   | 0.075377   | 0.075377   |   0.0 |  0.07
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.36929    | 0.36929    | 0.36929    |   0.0 |  0.37
Other   |            | 0.0177     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4777.00 ave        4777 max        4777 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:      218126.0 ave      218126 max      218126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218126
Ave neighs/atom = 54.531500
Neighbor list builds = 4
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 = 313.360724589979, Press = 0.152623546110662
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7825.2211   -7825.2211   -7988.5143   -7988.5143    315.90179    315.90179    124879.82    124879.82   -737.80833   -737.80833 
   15000   -7826.3028   -7826.3028   -7988.9115   -7988.9115    314.57742    314.57742    124824.78    124824.78   -606.80104   -606.80104 
Loop time of 106.202 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.814 ns/day, 29.500 hours/ns, 9.416 timesteps/s
52.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.73     | 105.73     | 105.73     |   0.0 | 99.56
Neigh   | 0.076668   | 0.076668   | 0.076668   |   0.0 |  0.07
Comm    | 0.07349    | 0.07349    | 0.07349    |   0.0 |  0.07
Output  | 3.69e-05   | 3.69e-05   | 3.69e-05   |   0.0 |  0.00
Modify  | 0.27737    | 0.27737    | 0.27737    |   0.0 |  0.26
Other   |            | 0.03961    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4872.00 ave        4872 max        4872 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:      218408.0 ave      218408 max      218408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218408
Ave neighs/atom = 54.602000
Neighbor list builds = 4
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 = 313.287804572927, Press = -0.951703539946474
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7826.3028   -7826.3028   -7988.9115   -7988.9115    314.57742    314.57742    124824.78    124824.78   -606.80104   -606.80104 
   16000   -7827.7355   -7827.7355   -7991.1506   -7991.1506    316.13749    316.13749    124676.99    124676.99   -156.65902   -156.65902 
Loop time of 102.567 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.842 ns/day, 28.491 hours/ns, 9.750 timesteps/s
53.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.94     | 101.94     | 101.94     |   0.0 | 99.39
Neigh   | 0.06805    | 0.06805    | 0.06805    |   0.0 |  0.07
Comm    | 0.043989   | 0.043989   | 0.043989   |   0.0 |  0.04
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.43269    | 0.43269    | 0.43269    |   0.0 |  0.42
Other   |            | 0.07836    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4824.00 ave        4824 max        4824 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:      218288.0 ave      218288 max      218288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218288
Ave neighs/atom = 54.572000
Neighbor list builds = 3
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 = 313.321029162062, Press = -0.613728879398992
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7827.7355   -7827.7355   -7991.1506   -7991.1506    316.13749    316.13749    124676.99    124676.99   -156.65902   -156.65902 
   17000   -7826.7339   -7826.7339   -7989.5417   -7989.5417    314.96262    314.96262    124596.33    124596.33    226.24027    226.24027 
Loop time of 91.1761 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.948 ns/day, 25.327 hours/ns, 10.968 timesteps/s
60.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.822     | 90.822     | 90.822     |   0.0 | 99.61
Neigh   | 0.040905   | 0.040905   | 0.040905   |   0.0 |  0.04
Comm    | 0.052732   | 0.052732   | 0.052732   |   0.0 |  0.06
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.22239    | 0.22239    | 0.22239    |   0.0 |  0.24
Other   |            | 0.03776    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4741.00 ave        4741 max        4741 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:      218212.0 ave      218212 max      218212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218212
Ave neighs/atom = 54.553000
Neighbor list builds = 3
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 = 313.374070721321, Press = -0.111413263099523
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7826.7339   -7826.7339   -7989.5417   -7989.5417    314.96262    314.96262    124596.33    124596.33    226.24027    226.24027 
   18000   -7828.4375   -7828.4375   -7993.1467   -7993.1467    318.64115    318.64115    124475.86    124475.86    420.74173    420.74173 
Loop time of 93.7663 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.921 ns/day, 26.046 hours/ns, 10.665 timesteps/s
58.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.42      | 93.42      | 93.42      |   0.0 | 99.63
Neigh   | 0.052793   | 0.052793   | 0.052793   |   0.0 |  0.06
Comm    | 0.033162   | 0.033162   | 0.033162   |   0.0 |  0.04
Output  | 2.97e-05   | 2.97e-05   | 2.97e-05   |   0.0 |  0.00
Modify  | 0.22232    | 0.22232    | 0.22232    |   0.0 |  0.24
Other   |            | 0.03796    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4872.00 ave        4872 max        4872 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:      218540.0 ave      218540 max      218540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218540
Ave neighs/atom = 54.635000
Neighbor list builds = 4
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
124653.344955316

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0