# 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 3.56622176617384*${_u_distance}
variable latticeconst_converted equal 3.56622176617384*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.56622176617384
Lattice spacing in x,y,z = 3.56622 3.56622 3.56622
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.6622 35.6622 35.6622)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000303984 secs

variable mass_converted equal 183.84*${_u_mass}
variable mass_converted equal 183.84*1

# specify which KIM Model to use
pair_style    kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
pair_coeff    * * W
mass          1 ${mass_converted}
mass          1 183.84

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 45354.986194987    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45354.986194987/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45354.986194987/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45354.986194987/(1*1*${_u_distance})
variable      V0_metal equal 45354.986194987/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45354.986194987*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45354.986194987 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 4 4 4
  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) = 19.12 | 19.12 | 19.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -109201.63   -109201.63   -109272.21   -109272.21       273.15       273.15    45354.986    45354.986    1662.1854    1662.1854 
    1000   -111358.44   -111358.44   -111450.66   -111450.66    356.86976    356.86976     44945.09     44945.09    9608.7738    9608.7738 
Loop time of 35.116 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.460 ns/day, 9.754 hours/ns, 28.477 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.078     | 34.078     | 34.078     |   0.0 | 97.04
Neigh   | 0.58552    | 0.58552    | 0.58552    |   0.0 |  1.67
Comm    | 0.22428    | 0.22428    | 0.22428    |   0.0 |  0.64
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.18881    | 0.18881    | 0.18881    |   0.0 |  0.54
Other   |            | 0.03915    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17997 ave 17997 max 17997 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:  3.21272e+06 ave 3.21272e+06 max 3.21272e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3212718
Ave neighs/atom = 1606.36
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) = 19.12 | 19.12 | 19.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -111358.44   -111358.44   -111450.66   -111450.66    356.86976    356.86976     44945.09     44945.09    9608.7738    9608.7738 
    2000   -111513.86   -111513.86   -111573.97   -111573.97    232.62064    232.62064    44933.042    44933.042   -2846.3449   -2846.3449 
Loop time of 33.6603 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.567 ns/day, 9.350 hours/ns, 29.709 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.139     | 33.139     | 33.139     |   0.0 | 98.45
Neigh   | 0.12205    | 0.12205    | 0.12205    |   0.0 |  0.36
Comm    | 0.23226    | 0.23226    | 0.23226    |   0.0 |  0.69
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.14762    | 0.14762    | 0.14762    |   0.0 |  0.44
Other   |            | 0.01904    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    18022 ave 18022 max 18022 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:  3.21895e+06 ave 3.21895e+06 max 3.21895e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3218952
Ave neighs/atom = 1609.48
Neighbor list builds = 1
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) = 19.12 | 19.12 | 19.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -111513.86   -111513.86   -111573.97   -111573.97    232.62064    232.62064    44933.042    44933.042   -2846.3449   -2846.3449 
    3000   -111485.83   -111485.83   -111563.73   -111563.73    301.48784    301.48784    44940.538    44940.538   -3217.7346   -3217.7346 
Loop time of 33.6534 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.567 ns/day, 9.348 hours/ns, 29.715 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.128     | 33.128     | 33.128     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21689    | 0.21689    | 0.21689    |   0.0 |  0.64
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.28899    | 0.28899    | 0.28899    |   0.0 |  0.86
Other   |            | 0.01915    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17997 ave 17997 max 17997 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:  3.21909e+06 ave 3.21909e+06 max 3.21909e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3219088
Ave neighs/atom = 1609.54
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) = 19.12 | 19.12 | 19.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -111485.83   -111485.83   -111563.73   -111563.73    301.48784    301.48784    44940.538    44940.538   -3217.7346   -3217.7346 
    4000   -111511.73   -111511.73   -111583.57   -111583.57    278.02428    278.02428    44921.733    44921.733     3727.899     3727.899 
Loop time of 38.8547 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.224 ns/day, 10.793 hours/ns, 25.737 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.233     | 38.233     | 38.233     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.37727    | 0.37727    | 0.37727    |   0.0 |  0.97
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.18706    | 0.18706    | 0.18706    |   0.0 |  0.48
Other   |            | 0.05687    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    18026 ave 18026 max 18026 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:  3.21878e+06 ave 3.21878e+06 max 3.21878e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3218784
Ave neighs/atom = 1609.39
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) = 19.12 | 19.12 | 19.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -111511.73   -111511.73   -111583.57   -111583.57    278.02428    278.02428    44921.733    44921.733     3727.899     3727.899 
    5000    -111512.9    -111512.9      -111582      -111582    267.41178    267.41178    44921.781    44921.781    3569.5462    3569.5462 
Loop time of 40.6385 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.126 ns/day, 11.288 hours/ns, 24.607 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.172     | 40.172     | 40.172     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27982    | 0.27982    | 0.27982    |   0.0 |  0.69
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.16714    | 0.16714    | 0.16714    |   0.0 |  0.41
Other   |            | 0.01926    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17999 ave 17999 max 17999 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:  3.21807e+06 ave 3.21807e+06 max 3.21807e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3218066
Ave neighs/atom = 1609.03
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 = 243.132215871972, Press = 227.981458585452
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -111512.9    -111512.9      -111582      -111582    267.41178    267.41178    44921.781    44921.781    3569.5462    3569.5462 
    6000   -111517.58   -111517.58   -111588.91   -111588.91    276.07476    276.07476    44944.229    44944.229   -12266.319   -12266.319 
Loop time of 38.9713 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.217 ns/day, 10.825 hours/ns, 25.660 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.479     | 38.479     | 38.479     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24266    | 0.24266    | 0.24266    |   0.0 |  0.62
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.21019    | 0.21019    | 0.21019    |   0.0 |  0.54
Other   |            | 0.03908    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    18009 ave 18009 max 18009 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:  3.21792e+06 ave 3.21792e+06 max 3.21792e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3217922
Ave neighs/atom = 1608.96
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 = 274.320332680833, Press = -48.2671786247792
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -111517.58   -111517.58   -111588.91   -111588.91    276.07476    276.07476    44944.229    44944.229   -12266.319   -12266.319 
    7000   -111506.14   -111506.14   -111578.08   -111578.08    278.42354    278.42354    44924.722    44924.722    3566.0889    3566.0889 
Loop time of 39.6647 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.178 ns/day, 11.018 hours/ns, 25.211 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.164     | 39.164     | 39.164     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24165    | 0.24165    | 0.24165    |   0.0 |  0.61
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16987    | 0.16987    | 0.16987    |   0.0 |  0.43
Other   |            | 0.08892    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17993 ave 17993 max 17993 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:  3.21569e+06 ave 3.21569e+06 max 3.21569e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3215686
Ave neighs/atom = 1607.84
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 = 272.936302833092, Press = -11.9484098838932
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -111506.14   -111506.14   -111578.08   -111578.08    278.42354    278.42354    44924.722    44924.722    3566.0889    3566.0889 
    8000   -111517.71   -111517.71   -111584.24   -111584.24    257.49264    257.49264    44922.432    44922.432    3829.6565    3829.6565 
Loop time of 38.2307 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.260 ns/day, 10.620 hours/ns, 26.157 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.618     | 37.618     | 37.618     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28239    | 0.28239    | 0.28239    |   0.0 |  0.74
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.31057    | 0.31057    | 0.31057    |   0.0 |  0.81
Other   |            | 0.0192     |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    18017 ave 18017 max 18017 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:  3.21681e+06 ave 3.21681e+06 max 3.21681e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3216806
Ave neighs/atom = 1608.4
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 = 273.170105124019, Press = 2.31950995585011
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -111517.71   -111517.71   -111584.24   -111584.24    257.49264    257.49264    44922.432    44922.432    3829.6565    3829.6565 
    9000   -111508.29   -111508.29   -111574.99   -111574.99    258.14806    258.14806    44927.611    44927.611    2559.6048    2559.6048 
Loop time of 39.2662 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.200 ns/day, 10.907 hours/ns, 25.467 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.714     | 38.714     | 38.714     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28222    | 0.28222    | 0.28222    |   0.0 |  0.72
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.23063    | 0.23063    | 0.23063    |   0.0 |  0.59
Other   |            | 0.039      |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    18015 ave 18015 max 18015 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:  3.21831e+06 ave 3.21831e+06 max 3.21831e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3218314
Ave neighs/atom = 1609.16
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 = 273.288542012385, Press = -0.842850265452309
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -111508.29   -111508.29   -111574.99   -111574.99    258.14806    258.14806    44927.611    44927.611    2559.6048    2559.6048 
   10000   -111515.07   -111515.07    -111579.7    -111579.7    250.14999    250.14999    44910.813    44910.813    13273.142    13273.142 
Loop time of 39.0668 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.212 ns/day, 10.852 hours/ns, 25.597 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.592     | 38.592     | 38.592     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2222     | 0.2222     | 0.2222     |   0.0 |  0.57
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.22041    | 0.22041    | 0.22041    |   0.0 |  0.56
Other   |            | 0.03254    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    18028 ave 18028 max 18028 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:  3.21795e+06 ave 3.21795e+06 max 3.21795e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3217952
Ave neighs/atom = 1608.98
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 = 272.958799709585, Press = 5.48951687857078
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -111515.07   -111515.07    -111579.7    -111579.7    250.14999    250.14999    44910.813    44910.813    13273.142    13273.142 
   11000   -111512.26   -111512.26   -111580.67   -111580.67    264.74453    264.74453    44940.799    44940.799   -7946.9955   -7946.9955 
Loop time of 40.4612 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.135 ns/day, 11.239 hours/ns, 24.715 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.01      | 40.01      | 40.01      |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24242    | 0.24242    | 0.24242    |   0.0 |  0.60
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.16923    | 0.16923    | 0.16923    |   0.0 |  0.42
Other   |            | 0.0391     |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    18009 ave 18009 max 18009 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:  3.21902e+06 ave 3.21902e+06 max 3.21902e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3219020
Ave neighs/atom = 1609.51
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 = 273.193158358526, Press = 1.62467467724704
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -111512.26   -111512.26   -111580.67   -111580.67    264.74453    264.74453    44940.799    44940.799   -7946.9955   -7946.9955 
   12000   -111510.68   -111510.68   -111582.97   -111582.97    279.76881    279.76881     44938.97     44938.97   -6063.3025   -6063.3025 
Loop time of 43.3772 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.992 ns/day, 12.049 hours/ns, 23.054 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    | 42.884     | 42.884     | 42.884     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2362     | 0.2362     | 0.2362     |   0.0 |  0.54
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.20859    | 0.20859    | 0.20859    |   0.0 |  0.48
Other   |            | 0.04885    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    18011 ave 18011 max 18011 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:  3.21716e+06 ave 3.21716e+06 max 3.21716e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3217156
Ave neighs/atom = 1608.58
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 = 273.006781933277, Press = -5.27685140771956
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -111510.68   -111510.68   -111582.97   -111582.97    279.76881    279.76881     44938.97     44938.97   -6063.3025   -6063.3025 
   13000   -111515.02   -111515.02   -111585.53   -111585.53    272.87917    272.87917    44923.591    44923.591    3656.3392    3656.3392 
Loop time of 43.7297 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.976 ns/day, 12.147 hours/ns, 22.868 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.943     | 42.943     | 42.943     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.42158    | 0.42158    | 0.42158    |   0.0 |  0.96
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.28427    | 0.28427    | 0.28427    |   0.0 |  0.65
Other   |            | 0.08109    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17997 ave 17997 max 17997 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:  3.21639e+06 ave 3.21639e+06 max 3.21639e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3216390
Ave neighs/atom = 1608.19
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 = 273.137038481816, Press = -0.299415065190251
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -111515.02   -111515.02   -111585.53   -111585.53    272.87917    272.87917    44923.591    44923.591    3656.3392    3656.3392 
   14000   -111509.18   -111509.18   -111583.81   -111583.81    288.82061    288.82061    44926.868    44926.868    2738.7116    2738.7116 
Loop time of 41.148 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.100 ns/day, 11.430 hours/ns, 24.303 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.425     | 40.425     | 40.425     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30568    | 0.30568    | 0.30568    |   0.0 |  0.74
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.33815    | 0.33815    | 0.33815    |   0.0 |  0.82
Other   |            | 0.07947    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17987 ave 17987 max 17987 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:  3.21843e+06 ave 3.21843e+06 max 3.21843e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3218430
Ave neighs/atom = 1609.21
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 = 273.11053233598, Press = 0.322051361431902
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -111509.18   -111509.18   -111583.81   -111583.81    288.82061    288.82061    44926.868    44926.868    2738.7116    2738.7116 
   15000   -111514.67   -111514.67   -111584.37   -111584.37    269.75618    269.75618    44941.061    44941.061   -7535.5807   -7535.5807 
Loop time of 40.1869 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.150 ns/day, 11.163 hours/ns, 24.884 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.769     | 39.769     | 39.769     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22111    | 0.22111    | 0.22111    |   0.0 |  0.55
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.16756    | 0.16756    | 0.16756    |   0.0 |  0.42
Other   |            | 0.0288     |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17984 ave 17984 max 17984 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:  3.21754e+06 ave 3.21754e+06 max 3.21754e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3217538
Ave neighs/atom = 1608.77
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 = 273.103510657633, Press = -1.78942319771609
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -111514.67   -111514.67   -111584.37   -111584.37    269.75618    269.75618    44941.061    44941.061   -7535.5807   -7535.5807 
   16000   -111510.68   -111510.68   -111586.44   -111586.44    293.19056    293.19056    44938.403    44938.403   -7182.4061   -7182.4061 
Loop time of 38.9484 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.218 ns/day, 10.819 hours/ns, 25.675 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.551     | 38.551     | 38.551     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23102    | 0.23102    | 0.23102    |   0.0 |  0.59
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.12745    | 0.12745    | 0.12745    |   0.0 |  0.33
Other   |            | 0.03883    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17999 ave 17999 max 17999 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:  3.21645e+06 ave 3.21645e+06 max 3.21645e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3216448
Ave neighs/atom = 1608.22
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 = 273.195329451342, Press = -7.94419858786663
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -111510.68   -111510.68   -111586.44   -111586.44    293.19056    293.19056    44938.403    44938.403   -7182.4061   -7182.4061 
   17000   -111512.78   -111512.78    -111580.9    -111580.9    263.65651    263.65651    44920.205    44920.205    7874.8009    7874.8009 
Loop time of 39.3158 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.198 ns/day, 10.921 hours/ns, 25.435 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.889     | 38.889     | 38.889     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28116    | 0.28116    | 0.28116    |   0.0 |  0.72
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.12707    | 0.12707    | 0.12707    |   0.0 |  0.32
Other   |            | 0.01856    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17983 ave 17983 max 17983 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:  3.2165e+06 ave 3.2165e+06 max 3.2165e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3216502
Ave neighs/atom = 1608.25
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 = 273.106838781754, Press = 1.07541889185808
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -111512.78   -111512.78    -111580.9    -111580.9    263.65651    263.65651    44920.205    44920.205    7874.8009    7874.8009 
   18000   -111514.09   -111514.09   -111581.65   -111581.65    261.45784    261.45784     44935.28     44935.28   -2870.2912   -2870.2912 
Loop time of 38.3062 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.256 ns/day, 10.641 hours/ns, 26.105 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.665     | 37.665     | 37.665     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25149    | 0.25149    | 0.25149    |   0.0 |  0.66
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.31041    | 0.31041    | 0.31041    |   0.0 |  0.81
Other   |            | 0.07883    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17999 ave 17999 max 17999 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:  3.21784e+06 ave 3.21784e+06 max 3.21784e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3217836
Ave neighs/atom = 1608.92
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
44929.262346211

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0