# 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 4.322974419593815*${_u_distance}
variable latticeconst_converted equal 4.322974419593815*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  4.32297441959382
Lattice spacing in x,y,z = 4.32297 4.32297 4.32297
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (43.2297 43.2297 43.2297)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000461817 secs

variable mass_converted equal 22.98977*${_u_mass}
variable mass_converted equal 22.98977*1

kim_interactions Na
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Na__MO_636041334617_004
pair_coeff * * Na 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 22.98977

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 80788.2121103464    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 80788.2121103464/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 80788.2121103464/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 80788.2121103464/(1*1*${_u_distance})
variable      V0_metal equal 80788.2121103464/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 80788.2121103464*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 80788.2121103464 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 20.22
  ghost atom cutoff = 20.22
  binsize = 10.11, bins = 5 5 5
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 20.22
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -2152.7792   -2152.7792   -2218.1908   -2218.1908       253.15       253.15    80788.212    80788.212    864.82364    864.82364 
    1000   -2081.3441   -2081.3441   -2145.8496   -2145.8496    249.64306    249.64306    83826.522    83826.522   -68.183643   -68.183643 
Loop time of 64.8768 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.332 ns/day, 18.021 hours/ns, 15.414 timesteps/s
82.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.008     | 64.008     | 64.008     |   0.0 | 98.66
Neigh   | 0.57351    | 0.57351    | 0.57351    |   0.0 |  0.88
Comm    | 0.13435    | 0.13435    | 0.13435    |   0.0 |  0.21
Output  | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 |   0.0 |  0.00
Modify  | 0.14027    | 0.14027    | 0.14027    |   0.0 |  0.22
Other   |            | 0.02025    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12807 ave 12807 max 12807 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:  1.68589e+06 ave 1.68589e+06 max 1.68589e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1685890
Ave neighs/atom = 842.945
Neighbor list builds = 10
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) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -2081.3441   -2081.3441   -2145.8496   -2145.8496    249.64306    249.64306    83826.522    83826.522   -68.183643   -68.183643 
    2000   -2084.0118   -2084.0118   -2150.0426   -2150.0426    255.54598    255.54598    83897.095    83897.095   -175.92349   -175.92349 
Loop time of 81.6822 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.058 ns/day, 22.689 hours/ns, 12.243 timesteps/s
73.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.417     | 80.417     | 80.417     |   0.0 | 98.45
Neigh   | 0.94513    | 0.94513    | 0.94513    |   0.0 |  1.16
Comm    | 0.15338    | 0.15338    | 0.15338    |   0.0 |  0.19
Output  | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 |   0.0 |  0.00
Modify  | 0.14496    | 0.14496    | 0.14496    |   0.0 |  0.18
Other   |            | 0.02138    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12811 ave 12811 max 12811 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:  1.68221e+06 ave 1.68221e+06 max 1.68221e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1682210
Ave neighs/atom = 841.105
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -2084.0118   -2084.0118   -2150.0426   -2150.0426    255.54598    255.54598    83897.095    83897.095   -175.92349   -175.92349 
    3000   -2086.3853   -2086.3853   -2150.9701   -2150.9701    249.94987    249.94987    83511.208    83511.208    38.723109    38.723109 
Loop time of 86.8503 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.995 ns/day, 24.125 hours/ns, 11.514 timesteps/s
70.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.761     | 84.761     | 84.761     |   0.0 | 97.59
Neigh   | 1.7147     | 1.7147     | 1.7147     |   0.0 |  1.97
Comm    | 0.15672    | 0.15672    | 0.15672    |   0.0 |  0.18
Output  | 0.022431   | 0.022431   | 0.022431   |   0.0 |  0.03
Modify  | 0.13505    | 0.13505    | 0.13505    |   0.0 |  0.16
Other   |            | 0.06056    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12813 ave 12813 max 12813 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:  1.6859e+06 ave 1.6859e+06 max 1.6859e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1685896
Ave neighs/atom = 842.948
Neighbor list builds = 11
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) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -2086.3853   -2086.3853   -2150.9701   -2150.9701    249.94987    249.94987    83511.208    83511.208    38.723109    38.723109 
    4000   -2083.3341   -2083.3341   -2149.8639   -2149.8639    257.47698    257.47698    83721.476    83721.476   -56.538276   -56.538276 
Loop time of 81.071 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.066 ns/day, 22.520 hours/ns, 12.335 timesteps/s
75.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.971     | 79.971     | 79.971     |   0.0 | 98.64
Neigh   | 0.74801    | 0.74801    | 0.74801    |   0.0 |  0.92
Comm    | 0.15135    | 0.15135    | 0.15135    |   0.0 |  0.19
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.15324    | 0.15324    | 0.15324    |   0.0 |  0.19
Other   |            | 0.04694    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12827 ave 12827 max 12827 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:  1.68829e+06 ave 1.68829e+06 max 1.68829e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1688288
Ave neighs/atom = 844.144
Neighbor list builds = 11
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) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -2083.3341   -2083.3341   -2149.8639   -2149.8639    257.47698    257.47698    83721.476    83721.476   -56.538276   -56.538276 
    5000   -2084.1785   -2084.1785   -2149.2192   -2149.2192    251.71425    251.71425    83782.607    83782.607   -104.10904   -104.10904 
Loop time of 87.8759 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.983 ns/day, 24.410 hours/ns, 11.380 timesteps/s
69.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.534     | 86.534     | 86.534     |   0.0 | 98.47
Neigh   | 0.92719    | 0.92719    | 0.92719    |   0.0 |  1.06
Comm    | 0.17335    | 0.17335    | 0.17335    |   0.0 |  0.20
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.20762    | 0.20762    | 0.20762    |   0.0 |  0.24
Other   |            | 0.03399    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12807 ave 12807 max 12807 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:  1.67948e+06 ave 1.67948e+06 max 1.67948e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1679482
Ave neighs/atom = 839.741
Neighbor list builds = 11
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 = 251.72975294651, Press = -150.289223996329
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -2084.1785   -2084.1785   -2149.2192   -2149.2192    251.71425    251.71425    83782.607    83782.607   -104.10904   -104.10904 
    6000    -2084.281    -2084.281   -2148.0724   -2148.0724     246.8793     246.8793    83318.123    83318.123    215.60125    215.60125 
Loop time of 80.7269 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.070 ns/day, 22.424 hours/ns, 12.387 timesteps/s
74.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.615     | 79.615     | 79.615     |   0.0 | 98.62
Neigh   | 0.77125    | 0.77125    | 0.77125    |   0.0 |  0.96
Comm    | 0.13982    | 0.13982    | 0.13982    |   0.0 |  0.17
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.1489     | 0.1489     | 0.1489     |   0.0 |  0.18
Other   |            | 0.05203    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12831 ave 12831 max 12831 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:  1.68899e+06 ave 1.68899e+06 max 1.68899e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1688988
Ave neighs/atom = 844.494
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.77499979232, Press = -11.0916090266648
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -2084.281    -2084.281   -2148.0724   -2148.0724     246.8793     246.8793    83318.123    83318.123    215.60125    215.60125 
    7000   -2087.3701   -2087.3701   -2150.4374   -2150.4374    244.07719    244.07719    83242.602    83242.602    218.60804    218.60804 
Loop time of 88.635 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.975 ns/day, 24.621 hours/ns, 11.282 timesteps/s
69.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.369     | 87.369     | 87.369     |   0.0 | 98.57
Neigh   | 0.94837    | 0.94837    | 0.94837    |   0.0 |  1.07
Comm    | 0.1245     | 0.1245     | 0.1245     |   0.0 |  0.14
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.17092    | 0.17092    | 0.17092    |   0.0 |  0.19
Other   |            | 0.02216    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12835 ave 12835 max 12835 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:  1.69574e+06 ave 1.69574e+06 max 1.69574e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1695744
Ave neighs/atom = 847.872
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.85247591176, Press = 6.78117735070647
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -2087.3701   -2087.3701   -2150.4374   -2150.4374    244.07719    244.07719    83242.602    83242.602    218.60804    218.60804 
    8000   -2085.0604   -2085.0604   -2150.1562   -2150.1562    251.92754    251.92754    83676.459    83676.459    -46.13442    -46.13442 
Loop time of 76.8585 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.124 ns/day, 21.350 hours/ns, 13.011 timesteps/s
78.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.856     | 75.856     | 75.856     |   0.0 | 98.69
Neigh   | 0.70296    | 0.70296    | 0.70296    |   0.0 |  0.91
Comm    | 0.12327    | 0.12327    | 0.12327    |   0.0 |  0.16
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.15596    | 0.15596    | 0.15596    |   0.0 |  0.20
Other   |            | 0.02079    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12819 ave 12819 max 12819 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:  1.68792e+06 ave 1.68792e+06 max 1.68792e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1687918
Ave neighs/atom = 843.959
Neighbor list builds = 11
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 = 252.759690207983, Press = 1.82171064446408
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -2085.0604   -2085.0604   -2150.1562   -2150.1562    251.92754    251.92754    83676.459    83676.459    -46.13442    -46.13442 
    9000   -2083.5279   -2083.5279   -2148.7555   -2148.7555    252.43751    252.43751    83721.421    83721.421   -43.376164   -43.376164 
Loop time of 73.5821 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.174 ns/day, 20.439 hours/ns, 13.590 timesteps/s
82.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.543     | 72.543     | 72.543     |   0.0 | 98.59
Neigh   | 0.70683    | 0.70683    | 0.70683    |   0.0 |  0.96
Comm    | 0.13486    | 0.13486    | 0.13486    |   0.0 |  0.18
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.15055    | 0.15055    | 0.15055    |   0.0 |  0.20
Other   |            | 0.0469     |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12799 ave 12799 max 12799 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:  1.6828e+06 ave 1.6828e+06 max 1.6828e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1682802
Ave neighs/atom = 841.401
Neighbor list builds = 11
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 = 252.887842156575, Press = -1.46203324513043
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -2083.5279   -2083.5279   -2148.7555   -2148.7555    252.43751    252.43751    83721.421    83721.421   -43.376164   -43.376164 
   10000   -2085.9886   -2085.9886    -2150.763    -2150.763    250.68371    250.68371    83625.647    83625.647   -36.235573   -36.235573 
Loop time of 95.8778 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.901 ns/day, 26.633 hours/ns, 10.430 timesteps/s
63.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.273     | 94.273     | 94.273     |   0.0 | 98.33
Neigh   | 1.1691     | 1.1691     | 1.1691     |   0.0 |  1.22
Comm    | 0.1714     | 0.1714     | 0.1714     |   0.0 |  0.18
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.2118     | 0.2118     | 0.2118     |   0.0 |  0.22
Other   |            | 0.05288    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12831 ave 12831 max 12831 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:  1.68733e+06 ave 1.68733e+06 max 1.68733e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1687328
Ave neighs/atom = 843.664
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.842026313906, Press = -2.54268531391642
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -2085.9886   -2085.9886    -2150.763    -2150.763    250.68371    250.68371    83625.647    83625.647   -36.235573   -36.235573 
   11000   -2082.0226   -2082.0226   -2148.3419   -2148.3419    256.66259    256.66259     83524.86     83524.86    104.45127    104.45127 
Loop time of 86.18 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.003 ns/day, 23.939 hours/ns, 11.604 timesteps/s
71.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.762     | 84.762     | 84.762     |   0.0 | 98.35
Neigh   | 1.035      | 1.035      | 1.035      |   0.0 |  1.20
Comm    | 0.13606    | 0.13606    | 0.13606    |   0.0 |  0.16
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.22574    | 0.22574    | 0.22574    |   0.0 |  0.26
Other   |            | 0.0211     |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12809 ave 12809 max 12809 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:  1.68701e+06 ave 1.68701e+06 max 1.68701e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1687010
Ave neighs/atom = 843.505
Neighbor list builds = 11
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 = 252.964024250345, Press = -1.34886050202838
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -2082.0226   -2082.0226   -2148.3419   -2148.3419    256.66259    256.66259     83524.86     83524.86    104.45127    104.45127 
   12000   -2082.2943   -2082.2943    -2148.236    -2148.236    255.20107    255.20107    83669.373    83669.373    3.6080853    3.6080853 
Loop time of 84.478 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.023 ns/day, 23.466 hours/ns, 11.837 timesteps/s
73.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.211     | 83.211     | 83.211     |   0.0 | 98.50
Neigh   | 0.90623    | 0.90623    | 0.90623    |   0.0 |  1.07
Comm    | 0.15636    | 0.15636    | 0.15636    |   0.0 |  0.19
Output  | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 |   0.0 |  0.00
Modify  | 0.15705    | 0.15705    | 0.15705    |   0.0 |  0.19
Other   |            | 0.0474     |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12803 ave 12803 max 12803 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:  1.69219e+06 ave 1.69219e+06 max 1.69219e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1692190
Ave neighs/atom = 846.095
Neighbor list builds = 11
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 = 253.136244157258, Press = 1.8732926464342
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -2082.2943   -2082.2943    -2148.236    -2148.236    255.20107    255.20107    83669.373    83669.373    3.6080853    3.6080853 
   13000   -2086.1381   -2086.1381   -2151.0063   -2151.0063     251.0467     251.0467    84055.891    84055.891   -315.93145   -315.93145 
Loop time of 92.6032 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.933 ns/day, 25.723 hours/ns, 10.799 timesteps/s
66.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.126     | 91.126     | 91.126     |   0.0 | 98.40
Neigh   | 1.1539     | 1.1539     | 1.1539     |   0.0 |  1.25
Comm    | 0.16732    | 0.16732    | 0.16732    |   0.0 |  0.18
Output  | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 |   0.0 |  0.00
Modify  | 0.13499    | 0.13499    | 0.13499    |   0.0 |  0.15
Other   |            | 0.02111    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12831 ave 12831 max 12831 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:  1.68259e+06 ave 1.68259e+06 max 1.68259e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1682590
Ave neighs/atom = 841.295
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.795713198208, Press = 0.0531387620887519
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -2086.1381   -2086.1381   -2151.0063   -2151.0063     251.0467     251.0467    84055.891    84055.891   -315.93145   -315.93145 
   14000   -2079.3195   -2079.3195   -2146.2357   -2146.2357     258.9728     258.9728    83795.931    83795.931   -41.045211   -41.045211 
Loop time of 84.9596 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.017 ns/day, 23.600 hours/ns, 11.770 timesteps/s
72.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.459     | 83.459     | 83.459     |   0.0 | 98.23
Neigh   | 1.1711     | 1.1711     | 1.1711     |   0.0 |  1.38
Comm    | 0.14655    | 0.14655    | 0.14655    |   0.0 |  0.17
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.14373    | 0.14373    | 0.14373    |   0.0 |  0.17
Other   |            | 0.03915    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12803 ave 12803 max 12803 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:  1.68176e+06 ave 1.68176e+06 max 1.68176e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1681758
Ave neighs/atom = 840.879
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.860880686736, Press = -1.01772801118691
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -2079.3195   -2079.3195   -2146.2357   -2146.2357     258.9728     258.9728    83795.931    83795.931   -41.045211   -41.045211 
   15000   -2083.7106   -2083.7106   -2149.5254   -2149.5254    254.71006    254.71006    83554.781    83554.781    57.696485    57.696485 
Loop time of 86.6422 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.997 ns/day, 24.067 hours/ns, 11.542 timesteps/s
71.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.486     | 85.486     | 85.486     |   0.0 | 98.67
Neigh   | 0.81334    | 0.81334    | 0.81334    |   0.0 |  0.94
Comm    | 0.12733    | 0.12733    | 0.12733    |   0.0 |  0.15
Output  | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 |   0.0 |  0.00
Modify  | 0.19409    | 0.19409    | 0.19409    |   0.0 |  0.22
Other   |            | 0.02118    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12783 ave 12783 max 12783 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:  1.68928e+06 ave 1.68928e+06 max 1.68928e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1689276
Ave neighs/atom = 844.638
Neighbor list builds = 11
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 = 252.886225558781, Press = 0.424882938387572
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -2083.7106   -2083.7106   -2149.5254   -2149.5254    254.71006    254.71006    83554.781    83554.781    57.696485    57.696485 
   16000   -2082.6737   -2082.6737   -2149.8349   -2149.8349    259.92053    259.92053    83798.534    83798.534   -107.47911   -107.47911 
Loop time of 75.4512 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.145 ns/day, 20.959 hours/ns, 13.254 timesteps/s
81.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.282     | 74.282     | 74.282     |   0.0 | 98.45
Neigh   | 0.81216    | 0.81216    | 0.81216    |   0.0 |  1.08
Comm    | 0.16224    | 0.16224    | 0.16224    |   0.0 |  0.22
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.17364    | 0.17364    | 0.17364    |   0.0 |  0.23
Other   |            | 0.02122    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12803 ave 12803 max 12803 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:  1.681e+06 ave 1.681e+06 max 1.681e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1680998
Ave neighs/atom = 840.499
Neighbor list builds = 11
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 = 253.005793853276, Press = -0.796590111874593
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -2082.6737   -2082.6737   -2149.8349   -2149.8349    259.92053    259.92053    83798.534    83798.534   -107.47911   -107.47911 
   17000   -2082.7424   -2082.7424   -2147.7984   -2147.7984    251.77328    251.77328    83692.576    83692.576   -17.023585   -17.023585 
Loop time of 78.3808 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.102 ns/day, 21.772 hours/ns, 12.758 timesteps/s
77.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.144     | 77.144     | 77.144     |   0.0 | 98.42
Neigh   | 0.87448    | 0.87448    | 0.87448    |   0.0 |  1.12
Comm    | 0.18932    | 0.18932    | 0.18932    |   0.0 |  0.24
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.15247    | 0.15247    | 0.15247    |   0.0 |  0.19
Other   |            | 0.02087    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12775 ave 12775 max 12775 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:  1.68267e+06 ave 1.68267e+06 max 1.68267e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1682672
Ave neighs/atom = 841.336
Neighbor list builds = 11
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 = 252.955312929883, Press = -0.904140110150129
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -2082.7424   -2082.7424   -2147.7984   -2147.7984    251.77328    251.77328    83692.576    83692.576   -17.023585   -17.023585 
   18000   -2084.5073   -2084.5073   -2150.7433   -2150.7433    256.33997    256.33997    83266.407    83266.407    231.85923    231.85923 
Loop time of 75.4125 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.146 ns/day, 20.948 hours/ns, 13.260 timesteps/s
80.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.301     | 74.301     | 74.301     |   0.0 | 98.53
Neigh   | 0.78118    | 0.78118    | 0.78118    |   0.0 |  1.04
Comm    | 0.14904    | 0.14904    | 0.14904    |   0.0 |  0.20
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.14726    | 0.14726    | 0.14726    |   0.0 |  0.20
Other   |            | 0.0342     |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12827 ave 12827 max 12827 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:  1.69251e+06 ave 1.69251e+06 max 1.69251e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1692510
Ave neighs/atom = 846.255
Neighbor list builds = 11
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
83635.7875181315

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0