# 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 4.044650822877884*${_u_distance}
variable latticeconst_converted equal 4.044650822877884*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04465082287788
Lattice spacing in x,y,z = 4.0446508 4.0446508 4.0446508
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.446508 40.446508 40.446508)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

kim_interactions Al
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_000
pair_coeff * * Al
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66167.2528701086    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2528701086/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2528701086/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2528701086/(1*1*${_u_distance})
variable      V0_metal equal 66167.2528701086/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66167.2528701086*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66167.2528701086 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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13288.467   -13288.467       -13440       -13440       293.15       293.15    66167.253    66167.253    2446.1225    2446.1225 
    1000   -13120.371   -13120.371   -13281.435   -13281.435    311.58945    311.58945    67342.323    67342.323    463.57659    463.57659 
Loop time of 102.937 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.839 ns/day, 28.593 hours/ns, 9.715 timesteps/s
78.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.63     | 102.63     | 102.63     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069009   | 0.069009   | 0.069009   |   0.0 |  0.07
Output  | 5.14e-05   | 5.14e-05   | 5.14e-05   |   0.0 |  0.00
Modify  | 0.18178    | 0.18178    | 0.18178    |   0.0 |  0.18
Other   |            | 0.05967    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13120.371   -13120.371   -13281.435   -13281.435    311.58945    311.58945    67342.323    67342.323    463.57659    463.57659 
    2000   -13137.101   -13137.101   -13284.813   -13284.813    285.75716    285.75716    67337.602    67337.602    58.060233    58.060233 
Loop time of 105.708 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.817 ns/day, 29.363 hours/ns, 9.460 timesteps/s
79.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.45     | 105.45     | 105.45     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039303   | 0.039303   | 0.039303   |   0.0 |  0.04
Output  | 4.92e-05   | 4.92e-05   | 4.92e-05   |   0.0 |  0.00
Modify  | 0.20283    | 0.20283    | 0.20283    |   0.0 |  0.19
Other   |            | 0.01973    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323248.0 ave      323248 max      323248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323248
Ave neighs/atom = 80.812000
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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13137.101   -13137.101   -13284.813   -13284.813    285.75716    285.75716    67337.602    67337.602    58.060233    58.060233 
    3000   -13126.321   -13126.321   -13273.069   -13273.069     283.8937     283.8937    67374.434    67374.434    376.75074    376.75074 
Loop time of 109.365 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.790 ns/day, 30.379 hours/ns, 9.144 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.09     | 109.09     | 109.09     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041468   | 0.041468   | 0.041468   |   0.0 |  0.04
Output  | 5.15e-05   | 5.15e-05   | 5.15e-05   |   0.0 |  0.00
Modify  | 0.18332    | 0.18332    | 0.18332    |   0.0 |  0.17
Other   |            | 0.04963    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323280.0 ave      323280 max      323280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323280
Ave neighs/atom = 80.820000
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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13126.321   -13126.321   -13273.069   -13273.069     283.8937     283.8937    67374.434    67374.434    376.75074    376.75074 
    4000   -13134.173   -13134.173   -13282.274   -13282.274    286.51193    286.51193    67346.668    67346.668    54.357162    54.357162 
Loop time of 104.542 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.826 ns/day, 29.039 hours/ns, 9.566 timesteps/s
80.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.28     | 104.28     | 104.28     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038515   | 0.038515   | 0.038515   |   0.0 |  0.04
Output  | 4.85e-05   | 4.85e-05   | 4.85e-05   |   0.0 |  0.00
Modify  | 0.20063    | 0.20063    | 0.20063    |   0.0 |  0.19
Other   |            | 0.01936    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323224.0 ave      323224 max      323224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323224
Ave neighs/atom = 80.806000
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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13134.173   -13134.173   -13282.274   -13282.274    286.51193    286.51193    67346.668    67346.668    54.357162    54.357162 
    5000   -13130.375   -13130.375   -13279.974   -13279.974    289.40856    289.40856    67365.977    67365.977    81.275339    81.275339 
Loop time of 109.605 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.788 ns/day, 30.446 hours/ns, 9.124 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.33     | 109.33     | 109.33     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076999   | 0.076999   | 0.076999   |   0.0 |  0.07
Output  | 4.24e-05   | 4.24e-05   | 4.24e-05   |   0.0 |  0.00
Modify  | 0.16264    | 0.16264    | 0.16264    |   0.0 |  0.15
Other   |            | 0.03948    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323270.0 ave      323270 max      323270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323270
Ave neighs/atom = 80.817500
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 = 295.097985404659, Press = -251.744875935302
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13130.375   -13130.375   -13279.974   -13279.974    289.40856    289.40856    67365.977    67365.977    81.275339    81.275339 
    6000   -13129.896   -13129.896   -13279.665   -13279.665    289.73856    289.73856    67427.022    67427.022   -572.94368   -572.94368 
Loop time of 111.819 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.773 ns/day, 31.061 hours/ns, 8.943 timesteps/s
75.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.53     | 111.53     | 111.53     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059082   | 0.059082   | 0.059082   |   0.0 |  0.05
Output  | 7.33e-05   | 7.33e-05   | 7.33e-05   |   0.0 |  0.00
Modify  | 0.20796    | 0.20796    | 0.20796    |   0.0 |  0.19
Other   |            | 0.01963    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323350.0 ave      323350 max      323350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323350
Ave neighs/atom = 80.837500
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 = 292.646451269118, Press = -30.859960492931
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13129.896   -13129.896   -13279.665   -13279.665    289.73856    289.73856    67427.022    67427.022   -572.94368   -572.94368 
    7000   -13132.527   -13132.527   -13284.459   -13284.459    293.92341    293.92341    67483.828    67483.828   -1588.7047   -1588.7047 
Loop time of 110.419 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.782 ns/day, 30.672 hours/ns, 9.056 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.09     | 110.09     | 110.09     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05953    | 0.05953    | 0.05953    |   0.0 |  0.05
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.22809    | 0.22809    | 0.22809    |   0.0 |  0.21
Other   |            | 0.03968    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323094.0 ave      323094 max      323094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323094
Ave neighs/atom = 80.773500
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 = 293.16538161635, Press = -4.38299878791463
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13132.527   -13132.527   -13284.459   -13284.459    293.92341    293.92341    67483.828    67483.828   -1588.7047   -1588.7047 
    8000    -13129.33    -13129.33   -13284.757   -13284.757    300.68427    300.68427    67430.231    67430.231   -904.87066   -904.87066 
Loop time of 105.521 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.819 ns/day, 29.311 hours/ns, 9.477 timesteps/s
79.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.2      | 105.2      | 105.2      |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079047   | 0.079047   | 0.079047   |   0.0 |  0.07
Output  | 2.87e-05   | 2.87e-05   | 2.87e-05   |   0.0 |  0.00
Modify  | 0.22726    | 0.22726    | 0.22726    |   0.0 |  0.22
Other   |            | 0.01945    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      322866.0 ave      322866 max      322866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322866
Ave neighs/atom = 80.716500
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 = 292.96599523737, Press = 5.68988932872348
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -13129.33    -13129.33   -13284.757   -13284.757    300.68427    300.68427    67430.231    67430.231   -904.87066   -904.87066 
    9000   -13130.149   -13130.149   -13280.064   -13280.064     290.0198     290.0198    67344.847    67344.847    302.61056    302.61056 
Loop time of 105.577 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.818 ns/day, 29.327 hours/ns, 9.472 timesteps/s
79.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.3      | 105.3      | 105.3      |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039263   | 0.039263   | 0.039263   |   0.0 |  0.04
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.21748    | 0.21748    | 0.21748    |   0.0 |  0.21
Other   |            | 0.01937    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      322902.0 ave      322902 max      322902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322902
Ave neighs/atom = 80.725500
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 = 293.159429473161, Press = 2.56579174878142
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13130.149   -13130.149   -13280.064   -13280.064     290.0198     290.0198    67344.847    67344.847    302.61056    302.61056 
   10000   -13132.541   -13132.541   -13282.563   -13282.563    290.22803    290.22803     67319.96     67319.96    404.79199    404.79199 
Loop time of 107.272 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.805 ns/day, 29.798 hours/ns, 9.322 timesteps/s
79.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.03     | 107.03     | 107.03     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058631   | 0.058631   | 0.058631   |   0.0 |  0.05
Output  | 2.75e-05   | 2.75e-05   | 2.75e-05   |   0.0 |  0.00
Modify  | 0.16743    | 0.16743    | 0.16743    |   0.0 |  0.16
Other   |            | 0.0195     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323316.0 ave      323316 max      323316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323316
Ave neighs/atom = 80.829000
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 = 293.463929014155, Press = -2.15654336528005
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13132.541   -13132.541   -13282.563   -13282.563    290.22803    290.22803     67319.96     67319.96    404.79199    404.79199 
   11000   -13128.405   -13128.405   -13280.932   -13280.932      295.074      295.074    67355.437    67355.437    179.17077    179.17077 
Loop time of 107.463 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.804 ns/day, 29.851 hours/ns, 9.306 timesteps/s
78.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.16     | 107.16     | 107.16     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058901   | 0.058901   | 0.058901   |   0.0 |  0.05
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.2257     | 0.2257     | 0.2257     |   0.0 |  0.21
Other   |            | 0.0198     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323278.0 ave      323278 max      323278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323278
Ave neighs/atom = 80.819500
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 = 293.343816345978, Press = -4.66177469313187
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13128.405   -13128.405   -13280.932   -13280.932      295.074      295.074    67355.437    67355.437    179.17077    179.17077 
   12000   -13133.755   -13133.755   -13282.301   -13282.301    287.37278    287.37278    67378.602    67378.602   -203.84409   -203.84409 
Loop time of 100.502 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.860 ns/day, 27.917 hours/ns, 9.950 timesteps/s
83.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.28     | 100.28     | 100.28     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038641   | 0.038641   | 0.038641   |   0.0 |  0.04
Output  | 4.44e-05   | 4.44e-05   | 4.44e-05   |   0.0 |  0.00
Modify  | 0.16769    | 0.16769    | 0.16769    |   0.0 |  0.17
Other   |            | 0.01944    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323196.0 ave      323196 max      323196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323196
Ave neighs/atom = 80.799000
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 = 293.119299964972, Press = -6.83936763932295
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13133.755   -13133.755   -13282.301   -13282.301    287.37278    287.37278    67378.602    67378.602   -203.84409   -203.84409 
   13000   -13128.032   -13128.032    -13281.46    -13281.46    296.81835    296.81835    67505.975    67505.975   -1508.9636   -1508.9636 
Loop time of 100.66 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.858 ns/day, 27.961 hours/ns, 9.934 timesteps/s
83.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.36     | 100.36     | 100.36     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05864    | 0.05864    | 0.05864    |   0.0 |  0.06
Output  | 4.04e-05   | 4.04e-05   | 4.04e-05   |   0.0 |  0.00
Modify  | 0.21807    | 0.21807    | 0.21807    |   0.0 |  0.22
Other   |            | 0.01935    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323232.0 ave      323232 max      323232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323232
Ave neighs/atom = 80.808000
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 = 293.248139501915, Press = -5.02055386022734
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13128.032   -13128.032    -13281.46    -13281.46    296.81835    296.81835    67505.975    67505.975   -1508.9636   -1508.9636 
   14000   -13136.049   -13136.049   -13284.704   -13284.704    287.58332    287.58332    67428.687    67428.687   -1012.1784   -1012.1784 
Loop time of 101.282 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.853 ns/day, 28.134 hours/ns, 9.873 timesteps/s
83.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.04     | 101.04     | 101.04     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038392   | 0.038392   | 0.038392   |   0.0 |  0.04
Output  | 2.86e-05   | 2.86e-05   | 2.86e-05   |   0.0 |  0.00
Modify  | 0.18622    | 0.18622    | 0.18622    |   0.0 |  0.18
Other   |            | 0.01946    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      322626.0 ave      322626 max      322626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322626
Ave neighs/atom = 80.656500
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
67361.408764226

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0