# 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 5.913618618249901*${_u_distance}
variable latticeconst_converted equal 5.913618618249901*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.9136186182499
Lattice spacing in x,y,z = 5.91362 5.91362 5.91362
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (59.1362 59.1362 59.1362)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00032711 secs

variable mass_converted equal 227.0*${_u_mass}
variable mass_converted equal 227.0*1

# specify which KIM Model to use
pair_style    kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
pair_coeff    * * Ac
mass          1 ${mass_converted}
mass          1 227

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 206804.477591344    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 206804.477591344/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 206804.477591344/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 206804.477591344/(1*1*${_u_distance})
variable      V0_metal equal 206804.477591344/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 206804.477591344*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 206804.477591344 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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 = 20.5307
  ghost atom cutoff = 20.5307
  binsize = 10.2653, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 20.5307
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -74740.309   -74740.309   -74912.518   -74912.518       333.15       333.15    206804.48    206804.48    889.60268    889.60268 
    1000   -74559.887   -74559.887   -74739.815   -74739.815    348.08327    348.08327    206987.68    206987.68     3788.701     3788.701 
Loop time of 56.4035 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.532 ns/day, 15.668 hours/ns, 17.729 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.731     | 55.731     | 55.731     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20258    | 0.20258    | 0.20258    |   0.0 |  0.36
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.42589    | 0.42589    | 0.42589    |   0.0 |  0.76
Other   |            | 0.04402    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.728e+06 ave 2.728e+06 max 2.728e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2728000
Ave neighs/atom = 682
Neighbor list builds = 0
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) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -74559.887   -74559.887   -74739.815   -74739.815    348.08327    348.08327    206987.68    206987.68     3788.701     3788.701 
    2000   -74568.349   -74568.349   -74736.978   -74736.978    326.22565    326.22565     207266.4     207266.4   -2486.4248   -2486.4248 
Loop time of 58.466 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.478 ns/day, 16.241 hours/ns, 17.104 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.544     | 57.544     | 57.544     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32135    | 0.32135    | 0.32135    |   0.0 |  0.55
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.55687    | 0.55687    | 0.55687    |   0.0 |  0.95
Other   |            | 0.04416    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72263e+06 ave 2.72263e+06 max 2.72263e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722632
Ave neighs/atom = 680.658
Neighbor list builds = 0
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) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -74568.349   -74568.349   -74736.978   -74736.978    326.22565    326.22565     207266.4     207266.4   -2486.4248   -2486.4248 
    3000   -74569.474   -74569.474   -74745.583   -74745.583    340.69468    340.69468    207168.32    207168.32   -585.28319   -585.28319 
Loop time of 59.5048 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.452 ns/day, 16.529 hours/ns, 16.805 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.959     | 58.959     | 58.959     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16414    | 0.16414    | 0.16414    |   0.0 |  0.28
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.31683    | 0.31683    | 0.31683    |   0.0 |  0.53
Other   |            | 0.06428    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72044e+06 ave 2.72044e+06 max 2.72044e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2720438
Ave neighs/atom = 680.11
Neighbor list builds = 0
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) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -74569.474   -74569.474   -74745.583   -74745.583    340.69468    340.69468    207168.32    207168.32   -585.28319   -585.28319 
    4000   -74564.106   -74564.106   -74743.537   -74743.537    347.12065    347.12065    207257.62    207257.62   -2512.7398   -2512.7398 
Loop time of 61.2564 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.410 ns/day, 17.016 hours/ns, 16.325 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.53      | 60.53      | 60.53      |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26439    | 0.26439    | 0.26439    |   0.0 |  0.43
Output  | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 |   0.0 |  0.00
Modify  | 0.39791    | 0.39791    | 0.39791    |   0.0 |  0.65
Other   |            | 0.06452    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72156e+06 ave 2.72156e+06 max 2.72156e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2721564
Ave neighs/atom = 680.391
Neighbor list builds = 0
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) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -74564.106   -74564.106   -74743.537   -74743.537    347.12065    347.12065    207257.62    207257.62   -2512.7398   -2512.7398 
    5000   -74571.375   -74571.375   -74741.351   -74741.351     328.8284     328.8284    207098.07    207098.07    1165.3375    1165.3375 
Loop time of 60.0919 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.438 ns/day, 16.692 hours/ns, 16.641 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.281     | 59.281     | 59.281     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18378    | 0.18378    | 0.18378    |   0.0 |  0.31
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.5114     | 0.5114     | 0.5114     |   0.0 |  0.85
Other   |            | 0.1158     |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72065e+06 ave 2.72065e+06 max 2.72065e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2720650
Ave neighs/atom = 680.163
Neighbor list builds = 0
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 = 330.593074098359, Press = 63.109517940204
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -74571.375   -74571.375   -74741.351   -74741.351     328.8284     328.8284    207098.07    207098.07    1165.3375    1165.3375 
    6000   -74564.743   -74564.743   -74731.602   -74731.602    322.80043    322.80043    207148.47    207148.47    395.11781    395.11781 
Loop time of 57.7814 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.495 ns/day, 16.050 hours/ns, 17.307 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.211     | 57.211     | 57.211     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14312    | 0.14312    | 0.14312    |   0.0 |  0.25
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40374    | 0.40374    | 0.40374    |   0.0 |  0.70
Other   |            | 0.02403    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72189e+06 ave 2.72189e+06 max 2.72189e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2721894
Ave neighs/atom = 680.473
Neighbor list builds = 0
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 = 332.781130460116, Press = 20.2006260965495
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -74564.743   -74564.743   -74731.602   -74731.602    322.80043    322.80043    207148.47    207148.47    395.11781    395.11781 
    7000   -74568.383   -74568.383   -74743.918   -74743.918    339.58508    339.58508    207232.45    207232.45    -1954.051    -1954.051 
Loop time of 57.9664 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.491 ns/day, 16.102 hours/ns, 17.251 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.184     | 57.184     | 57.184     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22387    | 0.22387    | 0.22387    |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.49418    | 0.49418    | 0.49418    |   0.0 |  0.85
Other   |            | 0.06431    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72125e+06 ave 2.72125e+06 max 2.72125e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2721250
Ave neighs/atom = 680.312
Neighbor list builds = 0
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 = 332.752388836519, Press = 3.35990518707357
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -74568.383   -74568.383   -74743.918   -74743.918    339.58508    339.58508    207232.45    207232.45    -1954.051    -1954.051 
    8000   -74567.879   -74567.879   -74736.497   -74736.497    326.20228    326.20228    207230.95    207230.95   -1658.5363   -1658.5363 
Loop time of 57.4499 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.504 ns/day, 15.958 hours/ns, 17.406 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.724     | 56.724     | 56.724     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19301    | 0.19301    | 0.19301    |   0.0 |  0.34
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.50829    | 0.50829    | 0.50829    |   0.0 |  0.88
Other   |            | 0.02419    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72124e+06 ave 2.72124e+06 max 2.72124e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2721244
Ave neighs/atom = 680.311
Neighbor list builds = 0
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 = 332.804772660817, Press = 2.15614587839602
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -74567.879   -74567.879   -74736.497   -74736.497    326.20228    326.20228    207230.95    207230.95   -1658.5363   -1658.5363 
    9000   -74563.119   -74563.119   -74746.987   -74746.987    355.70648    355.70648    207113.89    207113.89    656.41727    656.41727 
Loop time of 59.051 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.463 ns/day, 16.403 hours/ns, 16.935 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.296     | 58.296     | 58.296     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26829    | 0.26829    | 0.26829    |   0.0 |  0.45
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.44276    | 0.44276    | 0.44276    |   0.0 |  0.75
Other   |            | 0.04418    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72095e+06 ave 2.72095e+06 max 2.72095e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2720952
Ave neighs/atom = 680.238
Neighbor list builds = 0
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 = 332.698130245515, Press = 2.20721700284603
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -74563.119   -74563.119   -74746.987   -74746.987    355.70648    355.70648    207113.89    207113.89    656.41727    656.41727 
   10000   -74571.266   -74571.266   -74737.691   -74737.691    321.96099    321.96099    207122.41    207122.41     747.9107     747.9107 
Loop time of 58.6981 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.472 ns/day, 16.305 hours/ns, 17.036 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.07      | 58.07      | 58.07      |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14302    | 0.14302    | 0.14302    |   0.0 |  0.24
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.44105    | 0.44105    | 0.44105    |   0.0 |  0.75
Other   |            | 0.04422    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72197e+06 ave 2.72197e+06 max 2.72197e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2721972
Ave neighs/atom = 680.493
Neighbor list builds = 0
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 = 332.893701240887, Press = 3.72958664432538
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -74571.266   -74571.266   -74737.691   -74737.691    321.96099    321.96099    207122.41    207122.41     747.9107     747.9107 
   11000   -74565.425   -74565.425   -74740.872   -74740.872    339.41427    339.41427    207130.54    207130.54    472.34867    472.34867 
Loop time of 58.5338 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.476 ns/day, 16.259 hours/ns, 17.084 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.811     | 57.811     | 57.811     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16316    | 0.16316    | 0.16316    |   0.0 |  0.28
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.47532    | 0.47532    | 0.47532    |   0.0 |  0.81
Other   |            | 0.08445    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72166e+06 ave 2.72166e+06 max 2.72166e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2721664
Ave neighs/atom = 680.416
Neighbor list builds = 0
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 = 332.795185730403, Press = 2.63067014911753
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -74565.425   -74565.425   -74740.872   -74740.872    339.41427    339.41427    207130.54    207130.54    472.34867    472.34867 
   12000   -74567.779   -74567.779   -74741.113   -74741.113    335.32615    335.32615    207058.31    207058.31    2102.0396    2102.0396 
Loop time of 57.3262 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.507 ns/day, 15.924 hours/ns, 17.444 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.623     | 56.623     | 56.623     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24377    | 0.24377    | 0.24377    |   0.0 |  0.43
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37563    | 0.37563    | 0.37563    |   0.0 |  0.66
Other   |            | 0.0842     |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72161e+06 ave 2.72161e+06 max 2.72161e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2721614
Ave neighs/atom = 680.404
Neighbor list builds = 0
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 = 333.052519229155, Press = 3.17397834524833
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -74567.779   -74567.779   -74741.113   -74741.113    335.32615    335.32615    207058.31    207058.31    2102.0396    2102.0396 
   13000   -74567.011   -74567.011   -74739.097   -74739.097    332.91301    332.91301    207114.53    207114.53    891.16493    891.16493 
Loop time of 59.3292 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.456 ns/day, 16.480 hours/ns, 16.855 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.727     | 58.727     | 58.727     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26472    | 0.26472    | 0.26472    |   0.0 |  0.45
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.29278    | 0.29278    | 0.29278    |   0.0 |  0.49
Other   |            | 0.04464    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72239e+06 ave 2.72239e+06 max 2.72239e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722394
Ave neighs/atom = 680.598
Neighbor list builds = 0
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 = 333.025214123013, Press = 2.92510666679875
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -74567.011   -74567.011   -74739.097   -74739.097    332.91301    332.91301    207114.53    207114.53    891.16493    891.16493 
   14000   -74564.604   -74564.604   -74742.472   -74742.472    344.09729    344.09729    207085.87    207085.87    1441.2013    1441.2013 
Loop time of 60.239 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.434 ns/day, 16.733 hours/ns, 16.601 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.525     | 59.525     | 59.525     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23465    | 0.23465    | 0.23465    |   0.0 |  0.39
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.3941     | 0.3941     | 0.3941     |   0.0 |  0.65
Other   |            | 0.08478    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72158e+06 ave 2.72158e+06 max 2.72158e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2721580
Ave neighs/atom = 680.395
Neighbor list builds = 0
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 = 333.27751127848, Press = 2.91687243109568
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -74564.604   -74564.604   -74742.472   -74742.472    344.09729    344.09729    207085.87    207085.87    1441.2013    1441.2013 
   15000   -74563.683   -74563.683   -74744.526   -74744.526    349.85253    349.85253     207186.8     207186.8   -912.53551   -912.53551 
Loop time of 58.3906 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.480 ns/day, 16.220 hours/ns, 17.126 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.58      | 57.58      | 57.58      |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27413    | 0.27413    | 0.27413    |   0.0 |  0.47
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.51236    | 0.51236    | 0.51236    |   0.0 |  0.88
Other   |            | 0.02447    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72207e+06 ave 2.72207e+06 max 2.72207e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722068
Ave neighs/atom = 680.517
Neighbor list builds = 0
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 = 333.302187862494, Press = 2.2225364019519
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -74563.683   -74563.683   -74744.526   -74744.526    349.85253    349.85253     207186.8     207186.8   -912.53551   -912.53551 
   16000    -74570.73    -74570.73   -74738.426   -74738.426     324.4204     324.4204    207184.24    207184.24   -687.81221   -687.81221 
Loop time of 57.1176 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.513 ns/day, 15.866 hours/ns, 17.508 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.425     | 56.425     | 56.425     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16389    | 0.16389    | 0.16389    |   0.0 |  0.29
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.35371    | 0.35371    | 0.35371    |   0.0 |  0.62
Other   |            | 0.1745     |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72131e+06 ave 2.72131e+06 max 2.72131e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2721306
Ave neighs/atom = 680.327
Neighbor list builds = 0
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 = 333.18193250932, Press = 0.215297164150776
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -74570.73    -74570.73   -74738.426   -74738.426     324.4204     324.4204    207184.24    207184.24   -687.81221   -687.81221 
   17000   -74565.446   -74565.446   -74733.427   -74733.427    324.97082    324.97082    207122.85    207122.85    915.87497    915.87497 
Loop time of 56.8923 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.519 ns/day, 15.803 hours/ns, 17.577 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.066     | 56.066     | 56.066     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35408    | 0.35408    | 0.35408    |   0.0 |  0.62
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42734    | 0.42734    | 0.42734    |   0.0 |  0.75
Other   |            | 0.04448    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72109e+06 ave 2.72109e+06 max 2.72109e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2721092
Ave neighs/atom = 680.273
Neighbor list builds = 0
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 = 333.16291236183, Press = 1.0361970126597
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -74565.446   -74565.446   -74733.427   -74733.427    324.97082    324.97082    207122.85    207122.85    915.87497    915.87497 
   18000   -74567.927   -74567.927   -74739.511   -74739.511    331.94121    331.94121    207191.05    207191.05   -854.22961   -854.22961 
Loop time of 56.6629 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.525 ns/day, 15.740 hours/ns, 17.648 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.897     | 55.897     | 55.897     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27333    | 0.27333    | 0.27333    |   0.0 |  0.48
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.42745    | 0.42745    | 0.42745    |   0.0 |  0.75
Other   |            | 0.06461    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72177e+06 ave 2.72177e+06 max 2.72177e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2721770
Ave neighs/atom = 680.442
Neighbor list builds = 0
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
207153.135616619

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0