# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# 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 4.949355554580694*${_u_distance}
variable latticeconst_converted equal 4.949355554580694*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.94935555458069
Lattice spacing in x,y,z = 4.94936 4.94936 4.94936
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (49.4936 49.4936 49.4936)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000487089 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouJohnsonWadley_2004_Pb__MO_116920074573_005
pair_coeff    * * Pb
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 121240.009595424    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121240.009595424/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121240.009595424/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 121240.009595424/(1*1*${_u_distance})
variable      V0_metal equal 121240.009595424/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 121240.009595424*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 121240.009595424 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 = 9.82562
  ghost atom cutoff = 9.82562
  binsize = 4.91281, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9.82562
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7918.1215   -7918.1215   -8079.9922   -8079.9922       313.15       313.15    121240.01    121240.01    1426.9727    1426.9727 
    1000   -7718.9495   -7718.9495   -7891.2257   -7891.2257    333.28016    333.28016    125534.36    125534.36    720.67748    720.67748 
Loop time of 20.7386 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.166 ns/day, 5.761 hours/ns, 48.219 timesteps/s
61.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.247     | 20.247     | 20.247     |   0.0 | 97.63
Neigh   | 0.048408   | 0.048408   | 0.048408   |   0.0 |  0.23
Comm    | 0.10384    | 0.10384    | 0.10384    |   0.0 |  0.50
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.29915    | 0.29915    | 0.29915    |   0.0 |  1.44
Other   |            | 0.03998    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6265 ave 6265 max 6265 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534730 ave 534730 max 534730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534730
Ave neighs/atom = 133.683
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) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7718.9495   -7718.9495   -7891.2257   -7891.2257    333.28016    333.28016    125534.36    125534.36    720.67748    720.67748 
    2000   -7732.7312   -7732.7312   -7899.4242   -7899.4242    322.47891    322.47891    125556.34    125556.34   -37.900903   -37.900903 
Loop time of 20.8996 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.134 ns/day, 5.805 hours/ns, 47.848 timesteps/s
60.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.448     | 20.448     | 20.448     |   0.0 | 97.84
Neigh   | 0.10562    | 0.10562    | 0.10562    |   0.0 |  0.51
Comm    | 0.066928   | 0.066928   | 0.066928   |   0.0 |  0.32
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.21905    | 0.21905    | 0.21905    |   0.0 |  1.05
Other   |            | 0.0599     |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6220 ave 6220 max 6220 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534294 ave 534294 max 534294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534294
Ave neighs/atom = 133.573
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) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7732.7312   -7732.7312   -7899.4242   -7899.4242    322.47891    322.47891    125556.34    125556.34   -37.900903   -37.900903 
    3000   -7736.2153   -7736.2153   -7897.8555   -7897.8555    312.70394    312.70394    125598.62    125598.62    -57.31184    -57.31184 
Loop time of 21.7475 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.973 ns/day, 6.041 hours/ns, 45.982 timesteps/s
58.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.226     | 21.226     | 21.226     |   0.0 | 97.60
Neigh   | 0.12181    | 0.12181    | 0.12181    |   0.0 |  0.56
Comm    | 0.08442    | 0.08442    | 0.08442    |   0.0 |  0.39
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.29538    | 0.29538    | 0.29538    |   0.0 |  1.36
Other   |            | 0.02009    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6275 ave 6275 max 6275 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534008 ave 534008 max 534008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534008
Ave neighs/atom = 133.502
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) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7736.2153   -7736.2153   -7897.8555   -7897.8555    312.70394    312.70394    125598.62    125598.62    -57.31184    -57.31184 
    4000   -7739.9087   -7739.9087    -7901.482    -7901.482    312.57436    312.57436     125475.5     125475.5    35.726732    35.726732 
Loop time of 21.1731 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.081 ns/day, 5.881 hours/ns, 47.230 timesteps/s
59.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.677     | 20.677     | 20.677     |   0.0 | 97.66
Neigh   | 0.1413     | 0.1413     | 0.1413     |   0.0 |  0.67
Comm    | 0.064861   | 0.064861   | 0.064861   |   0.0 |  0.31
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.2494     | 0.2494     | 0.2494     |   0.0 |  1.18
Other   |            | 0.04012    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6252 ave 6252 max 6252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534408 ave 534408 max 534408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534408
Ave neighs/atom = 133.602
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) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7739.9087   -7739.9087    -7901.482    -7901.482    312.57436    312.57436     125475.5     125475.5    35.726732    35.726732 
    5000   -7745.1415   -7745.1415   -7904.4932   -7904.4932     308.2767     308.2767    125368.19    125368.19    179.03151    179.03151 
Loop time of 20.1477 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.288 ns/day, 5.597 hours/ns, 49.634 timesteps/s
62.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.695     | 19.695     | 19.695     |   0.0 | 97.75
Neigh   | 0.10861    | 0.10861    | 0.10861    |   0.0 |  0.54
Comm    | 0.10456    | 0.10456    | 0.10456    |   0.0 |  0.52
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.21974    | 0.21974    | 0.21974    |   0.0 |  1.09
Other   |            | 0.01993    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6187 ave 6187 max 6187 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534866 ave 534866 max 534866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534866
Ave neighs/atom = 133.716
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 = 310.685493475915, Press = -34.087999843233
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7745.1415   -7745.1415   -7904.4932   -7904.4932     308.2767     308.2767    125368.19    125368.19    179.03151    179.03151 
    6000     -7738.57     -7738.57   -7901.9869   -7901.9869    316.14098    316.14098    125721.44    125721.44     -768.608     -768.608 
Loop time of 19.0596 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.533 ns/day, 5.294 hours/ns, 52.467 timesteps/s
66.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.661     | 18.661     | 18.661     |   0.0 | 97.91
Neigh   | 0.12681    | 0.12681    | 0.12681    |   0.0 |  0.67
Comm    | 0.044945   | 0.044945   | 0.044945   |   0.0 |  0.24
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.20618    | 0.20618    | 0.20618    |   0.0 |  1.08
Other   |            | 0.02018    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6258 ave 6258 max 6258 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534020 ave 534020 max 534020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534020
Ave neighs/atom = 133.505
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 = 312.378255949259, Press = -3.17911980239711
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000     -7738.57     -7738.57   -7901.9869   -7901.9869    316.14098    316.14098    125721.44    125721.44     -768.608     -768.608 
    7000   -7742.2118   -7742.2118   -7905.6379   -7905.6379    316.15878    316.15878    125596.87    125596.87   -635.47931   -635.47931 
Loop time of 20.9427 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.126 ns/day, 5.817 hours/ns, 47.749 timesteps/s
60.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.473     | 20.473     | 20.473     |   0.0 | 97.76
Neigh   | 0.079989   | 0.079989   | 0.079989   |   0.0 |  0.38
Comm    | 0.10532    | 0.10532    | 0.10532    |   0.0 |  0.50
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.26449    | 0.26449    | 0.26449    |   0.0 |  1.26
Other   |            | 0.02019    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6173 ave 6173 max 6173 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534908 ave 534908 max 534908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534908
Ave neighs/atom = 133.727
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 = 312.854812973971, Press = 7.74106625404188
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7742.2118   -7742.2118   -7905.6379   -7905.6379    316.15878    316.15878    125596.87    125596.87   -635.47931   -635.47931 
    8000   -7747.2858   -7747.2858   -7908.4334   -7908.4334    311.75079    311.75079    125241.08    125241.08    333.54817    333.54817 
Loop time of 23.5959 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.662 ns/day, 6.554 hours/ns, 42.380 timesteps/s
55.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.06      | 23.06      | 23.06      |   0.0 | 97.73
Neigh   | 0.14233    | 0.14233    | 0.14233    |   0.0 |  0.60
Comm    | 0.10519    | 0.10519    | 0.10519    |   0.0 |  0.45
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.26755    | 0.26755    | 0.26755    |   0.0 |  1.13
Other   |            | 0.02033    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6195 ave 6195 max 6195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534550 ave 534550 max 534550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534550
Ave neighs/atom = 133.637
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 = 312.972982722173, Press = 4.48910874977963
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7747.2858   -7747.2858   -7908.4334   -7908.4334    311.75079    311.75079    125241.08    125241.08    333.54817    333.54817 
    9000   -7743.3174   -7743.3174   -7905.8581   -7905.8581    314.44594    314.44594    125373.34    125373.34    54.754839    54.754839 
Loop time of 21.2311 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.070 ns/day, 5.898 hours/ns, 47.101 timesteps/s
59.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.761     | 20.761     | 20.761     |   0.0 | 97.78
Neigh   | 0.11753    | 0.11753    | 0.11753    |   0.0 |  0.55
Comm    | 0.125      | 0.125      | 0.125      |   0.0 |  0.59
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.20786    | 0.20786    | 0.20786    |   0.0 |  0.98
Other   |            | 0.01998    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6242 ave 6242 max 6242 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534904 ave 534904 max 534904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534904
Ave neighs/atom = 133.726
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 = 313.099796088627, Press = -0.683582917746821
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7743.3174   -7743.3174   -7905.8581   -7905.8581    314.44594    314.44594    125373.34    125373.34    54.754839    54.754839 
   10000   -7743.4145   -7743.4145    -7900.274    -7900.274    303.45538    303.45538    125680.23    125680.23   -544.01466   -544.01466 
Loop time of 19.9827 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.324 ns/day, 5.551 hours/ns, 50.043 timesteps/s
63.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.562     | 19.562     | 19.562     |   0.0 | 97.89
Neigh   | 0.080812   | 0.080812   | 0.080812   |   0.0 |  0.40
Comm    | 0.062182   | 0.062182   | 0.062182   |   0.0 |  0.31
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.25795    | 0.25795    | 0.25795    |   0.0 |  1.29
Other   |            | 0.01995    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6201 ave 6201 max 6201 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534038 ave 534038 max 534038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534038
Ave neighs/atom = 133.51
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 = 313.156356141734, Press = -0.55793029125804
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7743.4145   -7743.4145    -7900.274    -7900.274    303.45538    303.45538    125680.23    125680.23   -544.01466   -544.01466 
   11000   -7742.2263   -7742.2263   -7905.9736   -7905.9736    316.78023    316.78023    125382.32    125382.32     45.56363     45.56363 
Loop time of 20.6311 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.188 ns/day, 5.731 hours/ns, 48.471 timesteps/s
61.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.216     | 20.216     | 20.216     |   0.0 | 97.99
Neigh   | 0.10419    | 0.10419    | 0.10419    |   0.0 |  0.51
Comm    | 0.04509    | 0.04509    | 0.04509    |   0.0 |  0.22
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22547    | 0.22547    | 0.22547    |   0.0 |  1.09
Other   |            | 0.03991    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6210 ave 6210 max 6210 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534662 ave 534662 max 534662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534662
Ave neighs/atom = 133.666
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 = 313.032587099107, Press = 2.51338390347714
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7742.2263   -7742.2263   -7905.9736   -7905.9736    316.78023    316.78023    125382.32    125382.32     45.56363     45.56363 
   12000   -7740.6788   -7740.6788   -7902.0482   -7902.0482    312.18016    312.18016    125451.82    125451.82     119.4802     119.4802 
Loop time of 20.2399 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.269 ns/day, 5.622 hours/ns, 49.407 timesteps/s
63.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.78      | 19.78      | 19.78      |   0.0 | 97.73
Neigh   | 0.14918    | 0.14918    | 0.14918    |   0.0 |  0.74
Comm    | 0.045246   | 0.045246   | 0.045246   |   0.0 |  0.22
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.22557    | 0.22557    | 0.22557    |   0.0 |  1.11
Other   |            | 0.03997    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6252 ave 6252 max 6252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534338 ave 534338 max 534338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534338
Ave neighs/atom = 133.584
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 = 312.862213952581, Press = 0.102588652495958
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7740.6788   -7740.6788   -7902.0482   -7902.0482    312.18016    312.18016    125451.82    125451.82     119.4802     119.4802 
   13000   -7742.8047   -7742.8047    -7906.376    -7906.376    316.43981    316.43981     125271.2     125271.2    366.66815    366.66815 
Loop time of 18.5001 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.670 ns/day, 5.139 hours/ns, 54.054 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    | 17.986     | 17.986     | 17.986     |   0.0 | 97.22
Neigh   | 0.10361    | 0.10361    | 0.10361    |   0.0 |  0.56
Comm    | 0.08353    | 0.08353    | 0.08353    |   0.0 |  0.45
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.30652    | 0.30652    | 0.30652    |   0.0 |  1.66
Other   |            | 0.02027    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6161 ave 6161 max 6161 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534604 ave 534604 max 534604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534604
Ave neighs/atom = 133.651
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 = 312.759998383243, Press = -3.46061458052118
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7742.8047   -7742.8047    -7906.376    -7906.376    316.43981    316.43981     125271.2     125271.2    366.66815    366.66815 
   14000   -7735.8262   -7735.8262   -7901.4268   -7901.4268    320.36563    320.36563    125571.64    125571.64   -225.71303   -225.71303 
Loop time of 17.6147 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.905 ns/day, 4.893 hours/ns, 56.771 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    | 17.257     | 17.257     | 17.257     |   0.0 | 97.97
Neigh   | 0.067098   | 0.067098   | 0.067098   |   0.0 |  0.38
Comm    | 0.045217   | 0.045217   | 0.045217   |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22512    | 0.22512    | 0.22512    |   0.0 |  1.28
Other   |            | 0.02019    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6251 ave 6251 max 6251 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534594 ave 534594 max 534594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534594
Ave neighs/atom = 133.649
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 = 312.899305017217, Press = -2.83890543475257
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7735.8262   -7735.8262   -7901.4268   -7901.4268    320.36563    320.36563    125571.64    125571.64   -225.71303   -225.71303 
   15000   -7741.6678   -7741.6678   -7904.7769   -7904.7769    315.54562    315.54562    125592.03    125592.03   -582.97737   -582.97737 
Loop time of 18.4176 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.691 ns/day, 5.116 hours/ns, 54.296 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    | 17.896     | 17.896     | 17.896     |   0.0 | 97.17
Neigh   | 0.12136    | 0.12136    | 0.12136    |   0.0 |  0.66
Comm    | 0.1054     | 0.1054     | 0.1054     |   0.0 |  0.57
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.24493    | 0.24493    | 0.24493    |   0.0 |  1.33
Other   |            | 0.0501     |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6141 ave 6141 max 6141 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535214 ave 535214 max 535214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535214
Ave neighs/atom = 133.804
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 = 312.927682394128, Press = -0.057982495489899
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7741.6678   -7741.6678   -7904.7769   -7904.7769    315.54562    315.54562    125592.03    125592.03   -582.97737   -582.97737 
   16000   -7743.0439   -7743.0439   -7904.5398   -7904.5398     312.4249     312.4249    125398.52    125398.52     56.98634     56.98634 
Loop time of 20.0353 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.312 ns/day, 5.565 hours/ns, 49.912 timesteps/s
63.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.541     | 19.541     | 19.541     |   0.0 | 97.53
Neigh   | 0.10547    | 0.10547    | 0.10547    |   0.0 |  0.53
Comm    | 0.044609   | 0.044609   | 0.044609   |   0.0 |  0.22
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30399    | 0.30399    | 0.30399    |   0.0 |  1.52
Other   |            | 0.04004    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6270 ave 6270 max 6270 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535198 ave 535198 max 535198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535198
Ave neighs/atom = 133.799
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 = 312.94556737335, Press = 1.22428731718875
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7743.0439   -7743.0439   -7904.5398   -7904.5398     312.4249     312.4249    125398.52    125398.52     56.98634     56.98634 
   17000   -7743.7906   -7743.7906   -7904.9684   -7904.9684    311.80935    311.80935    125326.45    125326.45    286.05989    286.05989 
Loop time of 20.1044 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.298 ns/day, 5.585 hours/ns, 49.740 timesteps/s
63.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.626     | 19.626     | 19.626     |   0.0 | 97.62
Neigh   | 0.087567   | 0.087567   | 0.087567   |   0.0 |  0.44
Comm    | 0.10547    | 0.10547    | 0.10547    |   0.0 |  0.52
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.24544    | 0.24544    | 0.24544    |   0.0 |  1.22
Other   |            | 0.04014    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6272 ave 6272 max 6272 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534808 ave 534808 max 534808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534808
Ave neighs/atom = 133.702
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 = 313.023158343372, Press = 1.00189964726098
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7743.7906   -7743.7906   -7904.9684   -7904.9684    311.80935    311.80935    125326.45    125326.45    286.05989    286.05989 
   18000   -7745.5794   -7745.5794   -7906.9417   -7906.9417    312.16621    312.16621    125340.93    125340.93    93.341696    93.341696 
Loop time of 17.4174 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.961 ns/day, 4.838 hours/ns, 57.414 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    | 17.016     | 17.016     | 17.016     |   0.0 | 97.69
Neigh   | 0.087162   | 0.087162   | 0.087162   |   0.0 |  0.50
Comm    | 0.070012   | 0.070012   | 0.070012   |   0.0 |  0.40
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.20438    | 0.20438    | 0.20438    |   0.0 |  1.17
Other   |            | 0.04011    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6173 ave 6173 max 6173 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535500 ave 535500 max 535500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535500
Ave neighs/atom = 133.875
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
125442.421695779

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0