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

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

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.4687884375453*${_u_distance}
variable latticeconst_converted equal 4.4687884375453*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  4.4687884375453
Lattice spacing in x,y,z = 4.46879 4.46879 4.46879
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (44.6879 44.6879 44.6879)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000314951 secs

variable mass_converted equal 39.0983*${_u_mass}
variable mass_converted equal 39.0983*1

# specify which KIM Model to use
pair_style    kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
pair_coeff    * * K
mass          1 ${mass_converted}
mass          1 39.0983

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 89242.0183577871    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 89242.0183577871/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 89242.0183577871/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 89242.0183577871/(1*1*${_u_distance})
variable      V0_metal equal 89242.0183577871/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 89242.0183577871*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 89242.0183577871 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 5 5 5
  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) = 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   -8708.8222   -8708.8222   -8784.5696   -8784.5696       293.15       293.15    89242.018    89242.018    906.58189    906.58189 
    1000   -8738.8343   -8738.8343   -8822.3793   -8822.3793    323.32757    323.32757    89342.422    89342.422   -95.179028   -95.179028 
Loop time of 25.2705 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.419 ns/day, 7.020 hours/ns, 39.572 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.73      | 24.73      | 24.73      |   0.0 | 97.86
Neigh   | 0.26655    | 0.26655    | 0.26655    |   0.0 |  1.05
Comm    | 0.11145    | 0.11145    | 0.11145    |   0.0 |  0.44
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.12727    | 0.12727    | 0.12727    |   0.0 |  0.50
Other   |            | 0.03567    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12481 ave 12481 max 12481 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:  1.63594e+06 ave 1.63594e+06 max 1.63594e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1635938
Ave neighs/atom = 817.969
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 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   -8738.8343   -8738.8343   -8822.3793   -8822.3793    323.32757    323.32757    89342.422    89342.422   -95.179028   -95.179028 
    2000   -8809.7202   -8809.7202   -8886.7456   -8886.7456    298.09641    298.09641    89043.629    89043.629   -769.29479   -769.29479 
Loop time of 25.6784 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.365 ns/day, 7.133 hours/ns, 38.943 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.749     | 24.749     | 24.749     |   0.0 | 96.38
Neigh   | 0.49727    | 0.49727    | 0.49727    |   0.0 |  1.94
Comm    | 0.18902    | 0.18902    | 0.18902    |   0.0 |  0.74
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.20746    | 0.20746    | 0.20746    |   0.0 |  0.81
Other   |            | 0.03553    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12187 ave 12187 max 12187 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:  1.63997e+06 ave 1.63997e+06 max 1.63997e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1639972
Ave neighs/atom = 819.986
Neighbor list builds = 6
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   -8809.7202   -8809.7202   -8886.7456   -8886.7456    298.09641    298.09641    89043.629    89043.629   -769.29479   -769.29479 
    3000   -8815.0555   -8815.0555   -8892.6068   -8892.6068    300.13127    300.13127    88971.869    88971.869   -41.134275   -41.134275 
Loop time of 25.0672 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.447 ns/day, 6.963 hours/ns, 39.893 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.423     | 24.423     | 24.423     |   0.0 | 97.43
Neigh   | 0.1324     | 0.1324     | 0.1324     |   0.0 |  0.53
Comm    | 0.24859    | 0.24859    | 0.24859    |   0.0 |  0.99
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.24743    | 0.24743    | 0.24743    |   0.0 |  0.99
Other   |            | 0.01572    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12177 ave 12177 max 12177 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:  1.64354e+06 ave 1.64354e+06 max 1.64354e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1643544
Ave neighs/atom = 821.772
Neighbor list builds = 2
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   -8815.0555   -8815.0555   -8892.6068   -8892.6068    300.13127    300.13127    88971.869    88971.869   -41.134275   -41.134275 
    4000   -8819.5709   -8819.5709   -8893.9185   -8893.9185     287.7327     287.7327    88951.897    88951.897    54.331679    54.331679 
Loop time of 24.4235 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.538 ns/day, 6.784 hours/ns, 40.944 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.021     | 24.021     | 24.021     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18768    | 0.18768    | 0.18768    |   0.0 |  0.77
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.17914    | 0.17914    | 0.17914    |   0.0 |  0.73
Other   |            | 0.03579    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12177 ave 12177 max 12177 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:  1.64315e+06 ave 1.64315e+06 max 1.64315e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1643154
Ave neighs/atom = 821.577
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) = 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   -8819.5709   -8819.5709   -8893.9185   -8893.9185     287.7327     287.7327    88951.897    88951.897    54.331679    54.331679 
    5000   -8819.3979   -8819.3979   -8893.2687   -8893.2687    285.88775    285.88775    89017.033    89017.033   -878.30572   -878.30572 
Loop time of 24.1214 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.582 ns/day, 6.700 hours/ns, 41.457 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.751     | 23.751     | 23.751     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18733    | 0.18733    | 0.18733    |   0.0 |  0.78
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.16752    | 0.16752    | 0.16752    |   0.0 |  0.69
Other   |            | 0.01557    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12145 ave 12145 max 12145 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:  1.64275e+06 ave 1.64275e+06 max 1.64275e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1642754
Ave neighs/atom = 821.377
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 = 289.859362351778, Press = -58.2389310421729
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   -8819.3979   -8819.3979   -8893.2687   -8893.2687    285.88775    285.88775    89017.033    89017.033   -878.30572   -878.30572 
    6000    -8816.548    -8816.548   -8893.5883   -8893.5883    298.15392    298.15392    88833.719    88833.719    1916.6549    1916.6549 
Loop time of 25.0295 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.452 ns/day, 6.953 hours/ns, 39.953 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.525     | 24.525     | 24.525     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26741    | 0.26741    | 0.26741    |   0.0 |  1.07
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.20102    | 0.20102    | 0.20102    |   0.0 |  0.80
Other   |            | 0.03569    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12161 ave 12161 max 12161 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:  1.64137e+06 ave 1.64137e+06 max 1.64137e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1641372
Ave neighs/atom = 820.686
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 = 292.53059170602, Press = 26.3286941467676
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    -8816.548    -8816.548   -8893.5883   -8893.5883    298.15392    298.15392    88833.719    88833.719    1916.6549    1916.6549 
    7000   -8816.2595   -8816.2595   -8890.8445   -8890.8445     288.6516     288.6516    88968.582    88968.582    160.16462    160.16462 
Loop time of 25.1588 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.434 ns/day, 6.989 hours/ns, 39.748 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.765     | 24.765     | 24.765     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16712    | 0.16712    | 0.16712    |   0.0 |  0.66
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.1906     | 0.1906     | 0.1906     |   0.0 |  0.76
Other   |            | 0.03559    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12177 ave 12177 max 12177 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:  1.64455e+06 ave 1.64455e+06 max 1.64455e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1644548
Ave neighs/atom = 822.274
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 = 293.921414636137, Press = 12.0670038259216
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   -8816.2595   -8816.2595   -8890.8445   -8890.8445     288.6516     288.6516    88968.582    88968.582    160.16462    160.16462 
    8000   -8817.6538   -8817.6538   -8893.6557   -8893.6557    294.13513    294.13513    89025.647    89025.647   -884.79653   -884.79653 
Loop time of 24.8325 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.479 ns/day, 6.898 hours/ns, 40.270 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.409     | 24.409     | 24.409     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.237      | 0.237      | 0.237      |   0.0 |  0.95
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.1709     | 0.1709     | 0.1709     |   0.0 |  0.69
Other   |            | 0.01555    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12151 ave 12151 max 12151 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:  1.64241e+06 ave 1.64241e+06 max 1.64241e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1642406
Ave neighs/atom = 821.203
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 = 294.29391701293, Press = 1.63695626891359
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   -8817.6538   -8817.6538   -8893.6557   -8893.6557    294.13513    294.13513    89025.647    89025.647   -884.79653   -884.79653 
    9000   -8819.6052   -8819.6052   -8893.1697   -8893.1697    284.70203    284.70203    88925.501    88925.501     577.8745     577.8745 
Loop time of 24.6514 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.505 ns/day, 6.848 hours/ns, 40.566 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.207     | 24.207     | 24.207     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18813    | 0.18813    | 0.18813    |   0.0 |  0.76
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.24064    | 0.24064    | 0.24064    |   0.0 |  0.98
Other   |            | 0.01553    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12165 ave 12165 max 12165 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:  1.64088e+06 ave 1.64088e+06 max 1.64088e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1640880
Ave neighs/atom = 820.44
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 = 293.770838825561, Press = 3.93299587570215
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   -8819.6052   -8819.6052   -8893.1697   -8893.1697    284.70203    284.70203    88925.501    88925.501     577.8745     577.8745 
   10000   -8817.3928   -8817.3928   -8895.2819   -8895.2819    301.43878    301.43878    88908.954    88908.954     655.4116     655.4116 
Loop time of 24.0817 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.588 ns/day, 6.689 hours/ns, 41.525 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.739     | 23.739     | 23.739     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13393    | 0.13393    | 0.13393    |   0.0 |  0.56
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.17285    | 0.17285    | 0.17285    |   0.0 |  0.72
Other   |            | 0.03566    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12161 ave 12161 max 12161 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:  1.6432e+06 ave 1.6432e+06 max 1.6432e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1643200
Ave neighs/atom = 821.6
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 = 293.471060322966, Press = 3.69839294498148
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   -8817.3928   -8817.3928   -8895.2819   -8895.2819    301.43878    301.43878    88908.954    88908.954     655.4116     655.4116 
   11000   -8817.3243   -8817.3243   -8892.2597   -8892.2597    290.00807    290.00807    88992.807    88992.807   -302.13812   -302.13812 
Loop time of 25.1402 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.437 ns/day, 6.983 hours/ns, 39.777 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.745     | 24.745     | 24.745     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14838    | 0.14838    | 0.14838    |   0.0 |  0.59
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.23112    | 0.23112    | 0.23112    |   0.0 |  0.92
Other   |            | 0.01563    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12203 ave 12203 max 12203 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:  1.64387e+06 ave 1.64387e+06 max 1.64387e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1643870
Ave neighs/atom = 821.935
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 = 293.119020756891, Press = 3.90774867149339
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   -8817.3243   -8817.3243   -8892.2597   -8892.2597    290.00807    290.00807    88992.807    88992.807   -302.13812   -302.13812 
   12000   -8817.9869   -8817.9869   -8891.4298   -8891.4298    284.23172    284.23172    89015.555    89015.555   -595.59606   -595.59606 
Loop time of 25.3484 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.408 ns/day, 7.041 hours/ns, 39.450 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.89      | 24.89      | 24.89      |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20764    | 0.20764    | 0.20764    |   0.0 |  0.82
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.17481    | 0.17481    | 0.17481    |   0.0 |  0.69
Other   |            | 0.0757     |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12171 ave 12171 max 12171 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:  1.6424e+06 ave 1.6424e+06 max 1.6424e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1642400
Ave neighs/atom = 821.2
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 = 292.806079730218, Press = -1.10932752023922
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   -8817.9869   -8817.9869   -8891.4298   -8891.4298    284.23172    284.23172    89015.555    89015.555   -595.59606   -595.59606 
   13000   -8814.7409   -8814.7409   -8890.2356   -8890.2356    292.17231    292.17231     88913.48     88913.48    1036.1253    1036.1253 
Loop time of 24.2306 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.566 ns/day, 6.731 hours/ns, 41.270 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.779     | 23.779     | 23.779     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1666     | 0.1666     | 0.1666     |   0.0 |  0.69
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.22979    | 0.22979    | 0.22979    |   0.0 |  0.95
Other   |            | 0.05536    |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12151 ave 12151 max 12151 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:  1.64129e+06 ave 1.64129e+06 max 1.64129e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1641292
Ave neighs/atom = 820.646
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 = 292.634140551057, Press = 1.78338955195638
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   -8814.7409   -8814.7409   -8890.2356   -8890.2356    292.17231    292.17231     88913.48     88913.48    1036.1253    1036.1253 
   14000   -8818.9638   -8818.9638   -8894.5372   -8894.5372    292.47663    292.47663    88975.241    88975.241   -251.17626   -251.17626 
Loop time of 24.9779 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.459 ns/day, 6.938 hours/ns, 40.035 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.443     | 24.443     | 24.443     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24754    | 0.24754    | 0.24754    |   0.0 |  0.99
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.25232    | 0.25232    | 0.25232    |   0.0 |  1.01
Other   |            | 0.03553    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12185 ave 12185 max 12185 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:  1.64357e+06 ave 1.64357e+06 max 1.64357e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1643566
Ave neighs/atom = 821.783
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 = 292.842379119263, Press = 3.10029665353632
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   -8818.9638   -8818.9638   -8894.5372   -8894.5372    292.47663    292.47663    88975.241    88975.241   -251.17626   -251.17626 
   15000   -8814.3813   -8814.3813   -8891.5619   -8891.5619    298.69699    298.69699    89028.058    89028.058   -695.63763   -695.63763 
Loop time of 23.1735 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.728 ns/day, 6.437 hours/ns, 43.153 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.717     | 22.717     | 22.717     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17989    | 0.17989    | 0.17989    |   0.0 |  0.78
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.24135    | 0.24135    | 0.24135    |   0.0 |  1.04
Other   |            | 0.03566    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12177 ave 12177 max 12177 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:  1.64249e+06 ave 1.64249e+06 max 1.64249e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1642486
Ave neighs/atom = 821.243
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 = 293.071310345418, Press = -0.306664337539084
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   -8814.3813   -8814.3813   -8891.5619   -8891.5619    298.69699    298.69699    89028.058    89028.058   -695.63763   -695.63763 
   16000   -8820.0284   -8820.0284   -8894.8033   -8894.8033    289.38668    289.38668    88842.121    88842.121    1651.9665    1651.9665 
Loop time of 23.1503 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.732 ns/day, 6.431 hours/ns, 43.196 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.883     | 22.883     | 22.883     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070781   | 0.070781   | 0.070781   |   0.0 |  0.31
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.16122    | 0.16122    | 0.16122    |   0.0 |  0.70
Other   |            | 0.03545    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12141 ave 12141 max 12141 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:  1.64174e+06 ave 1.64174e+06 max 1.64174e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1641744
Ave neighs/atom = 820.872
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 = 293.039414402208, Press = 1.11002580182275
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   -8820.0284   -8820.0284   -8894.8033   -8894.8033    289.38668    289.38668    88842.121    88842.121    1651.9665    1651.9665 
   17000   -8815.8134   -8815.8134    -8893.174    -8893.174    299.39351    299.39351    88985.923    88985.923   -246.71847   -246.71847 
Loop time of 21.2621 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.064 ns/day, 5.906 hours/ns, 47.032 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.889     | 20.889     | 20.889     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10672    | 0.10672    | 0.10672    |   0.0 |  0.50
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.23044    | 0.23044    | 0.23044    |   0.0 |  1.08
Other   |            | 0.0355     |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12183 ave 12183 max 12183 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:  1.64559e+06 ave 1.64559e+06 max 1.64559e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1645590
Ave neighs/atom = 822.795
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 = 293.055354751634, Press = 2.54884178760641
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   -8815.8134   -8815.8134    -8893.174    -8893.174    299.39351    299.39351    88985.923    88985.923   -246.71847   -246.71847 
   18000   -8819.3479   -8819.3479   -8895.0487   -8895.0487    292.97013    292.97013    89028.804    89028.804   -1073.4602   -1073.4602 
Loop time of 22.3133 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.872 ns/day, 6.198 hours/ns, 44.816 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.991     | 21.991     | 21.991     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10695    | 0.10695    | 0.10695    |   0.0 |  0.48
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.1497     | 0.1497     | 0.1497     |   0.0 |  0.67
Other   |            | 0.06609    |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12185 ave 12185 max 12185 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:  1.64281e+06 ave 1.64281e+06 max 1.64281e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1642814
Ave neighs/atom = 821.407
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
88963.950999504

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0