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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.889087237417698*${_u_distance}
variable latticeconst_converted equal 3.889087237417698*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.8890872374177
Lattice spacing in x,y,z = 3.8890872 3.8890872 3.8890872
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 (38.890872 38.890872 38.890872)
  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 106.42*${_u_mass}
variable mass_converted equal 106.42*1

kim_interactions Pd
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KoLee_2013_VPdY__MO_046547823135_000
pair_coeff * * Pd
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 106.42

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 58822.4426779163    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58822.4426779163/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58822.4426779163/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 58822.4426779163/(1*1*${_u_distance})
variable      V0_metal equal 58822.4426779163/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 58822.4426779163*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 58822.4426779163 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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15488.467   -15488.467       -15640       -15640       293.15       293.15    58822.443    58822.443    2751.6162    2751.6162 
    1000   -15338.793   -15338.793   -15490.498   -15490.498    293.48417    293.48417    59519.827    59519.827    828.75658    828.75658 
Loop time of 123.599 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.699 ns/day, 34.333 hours/ns, 8.091 timesteps/s
66.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.3      | 123.3      | 123.3      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054231   | 0.054231   | 0.054231   |   0.0 |  0.04
Output  | 5.11e-05   | 5.11e-05   | 5.11e-05   |   0.0 |  0.00
Modify  | 0.22673    | 0.22673    | 0.22673    |   0.0 |  0.18
Other   |            | 0.02024    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      560000.0 ave      560000 max      560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140.00000
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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15338.793   -15338.793   -15490.498   -15490.498    293.48417    293.48417    59519.827    59519.827    828.75658    828.75658 
    2000    -15341.35    -15341.35   -15489.903   -15489.903    287.38651    287.38651    59469.441    59469.441    2466.1291    2466.1291 
Loop time of 124.162 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.696 ns/day, 34.489 hours/ns, 8.054 timesteps/s
67.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.81     | 123.81     | 123.81     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074709   | 0.074709   | 0.074709   |   0.0 |  0.06
Output  | 5.11e-05   | 5.11e-05   | 5.11e-05   |   0.0 |  0.00
Modify  | 0.2316     | 0.2316     | 0.2316     |   0.0 |  0.19
Other   |            | 0.05017    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8192.00 ave        8192 max        8192 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:      559488.0 ave      559488 max      559488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559488
Ave neighs/atom = 139.87200
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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -15341.35    -15341.35   -15489.903   -15489.903    287.38651    287.38651    59469.441    59469.441    2466.1291    2466.1291 
    3000   -15347.044   -15347.044   -15493.844   -15493.844     283.9952     283.9952    59579.246    59579.246   -1439.0197   -1439.0197 
Loop time of 125.413 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.689 ns/day, 34.837 hours/ns, 7.974 timesteps/s
67.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.08     | 125.08     | 125.08     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051542   | 0.051542   | 0.051542   |   0.0 |  0.04
Output  | 4.93e-05   | 4.93e-05   | 4.93e-05   |   0.0 |  0.00
Modify  | 0.22462    | 0.22462    | 0.22462    |   0.0 |  0.18
Other   |            | 0.06017    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8186.00 ave        8186 max        8186 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:      559688.0 ave      559688 max      559688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559688
Ave neighs/atom = 139.92200
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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -15347.044   -15347.044   -15493.844   -15493.844     283.9952     283.9952    59579.246    59579.246   -1439.0197   -1439.0197 
    4000   -15337.804   -15337.804   -15495.307   -15495.307    304.70046    304.70046    59583.772    59583.772   -1459.2352   -1459.2352 
Loop time of 127.358 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.678 ns/day, 35.377 hours/ns, 7.852 timesteps/s
66.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.03     | 127.03     | 127.03     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071579   | 0.071579   | 0.071579   |   0.0 |  0.06
Output  | 4.28e-05   | 4.28e-05   | 4.28e-05   |   0.0 |  0.00
Modify  | 0.22168    | 0.22168    | 0.22168    |   0.0 |  0.17
Other   |            | 0.0401     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8182.00 ave        8182 max        8182 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:      559494.0 ave      559494 max      559494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559494
Ave neighs/atom = 139.87350
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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -15337.804   -15337.804   -15495.307   -15495.307    304.70046    304.70046    59583.772    59583.772   -1459.2352   -1459.2352 
    5000   -15344.804   -15344.804    -15495.78    -15495.78    292.07301    292.07301    59471.959    59471.959    1843.3532    1843.3532 
Loop time of 122.296 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.706 ns/day, 33.971 hours/ns, 8.177 timesteps/s
68.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.97     | 121.97     | 121.97     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091911   | 0.091911   | 0.091911   |   0.0 |  0.08
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.21193    | 0.21193    | 0.21193    |   0.0 |  0.17
Other   |            | 0.02012    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8190.00 ave        8190 max        8190 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:      559550.0 ave      559550 max      559550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559550
Ave neighs/atom = 139.88750
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 = 289.576065575084, Press = -921.625421585382
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -15344.804   -15344.804    -15495.78    -15495.78    292.07301    292.07301    59471.959    59471.959    1843.3532    1843.3532 
    6000    -15341.57    -15341.57   -15492.585   -15492.585    292.14872    292.14872    59519.699    59519.699    562.75559    562.75559 
Loop time of 129.305 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.668 ns/day, 35.918 hours/ns, 7.734 timesteps/s
65.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.02     | 129.02     | 129.02     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072003   | 0.072003   | 0.072003   |   0.0 |  0.06
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.19068    | 0.19068    | 0.19068    |   0.0 |  0.15
Other   |            | 0.02068    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8185.00 ave        8185 max        8185 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:      559706.0 ave      559706 max      559706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559706
Ave neighs/atom = 139.92650
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 = 293.296298246361, Press = -21.9457433765094
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -15341.57    -15341.57   -15492.585   -15492.585    292.14872    292.14872    59519.699    59519.699    562.75559    562.75559 
    7000   -15342.864   -15342.864   -15493.556   -15493.556    291.52304    291.52304    59519.897    59519.897    588.74578    588.74578 
Loop time of 126.26 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.684 ns/day, 35.072 hours/ns, 7.920 timesteps/s
66.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.96     | 125.96     | 125.96     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071242   | 0.071242   | 0.071242   |   0.0 |  0.06
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.20693    | 0.20693    | 0.20693    |   0.0 |  0.16
Other   |            | 0.02029    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8179.00 ave        8179 max        8179 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:      559608.0 ave      559608 max      559608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559608
Ave neighs/atom = 139.90200
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 = 292.928163646521, Press = -7.49004007718551
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -15342.864   -15342.864   -15493.556   -15493.556    291.52304    291.52304    59519.897    59519.897    588.74578    588.74578 
    8000    -15346.53    -15346.53   -15493.652   -15493.652    284.61729    284.61729    59521.171    59521.171    473.75262    473.75262 
Loop time of 125.814 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.687 ns/day, 34.948 hours/ns, 7.948 timesteps/s
66.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.52     | 125.52     | 125.52     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081765   | 0.081765   | 0.081765   |   0.0 |  0.06
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.19735    | 0.19735    | 0.19735    |   0.0 |  0.16
Other   |            | 0.02015    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8176.00 ave        8176 max        8176 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:      559542.0 ave      559542 max      559542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559542
Ave neighs/atom = 139.88550
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 = 293.184011925036, Press = -9.50933526598983
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -15346.53    -15346.53   -15493.652   -15493.652    284.61729    284.61729    59521.171    59521.171    473.75262    473.75262 
    9000   -15340.892   -15340.892   -15493.831   -15493.831    295.87012    295.87012    59557.906    59557.906   -611.58678   -611.58678 
Loop time of 122.624 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.705 ns/day, 34.062 hours/ns, 8.155 timesteps/s
68.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.29     | 122.29     | 122.29     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081796   | 0.081796   | 0.081796   |   0.0 |  0.07
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.20773    | 0.20773    | 0.20773    |   0.0 |  0.17
Other   |            | 0.04009    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8188.00 ave        8188 max        8188 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:      559638.0 ave      559638 max      559638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559638
Ave neighs/atom = 139.90950
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 = 292.953426487706, Press = -12.0668904831996
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -15340.892   -15340.892   -15493.831   -15493.831    295.87012    295.87012    59557.906    59557.906   -611.58678   -611.58678 
   10000   -15342.491   -15342.491   -15493.662   -15493.662    292.45076    292.45076    59499.691    59499.691    1185.3714    1185.3714 
Loop time of 121.973 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.708 ns/day, 33.881 hours/ns, 8.199 timesteps/s
69.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.6      | 121.6      | 121.6      |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091224   | 0.091224   | 0.091224   |   0.0 |  0.07
Output  | 3.17e-05   | 3.17e-05   | 3.17e-05   |   0.0 |  0.00
Modify  | 0.26052    | 0.26052    | 0.26052    |   0.0 |  0.21
Other   |            | 0.02008    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8179.00 ave        8179 max        8179 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:      559550.0 ave      559550 max      559550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559550
Ave neighs/atom = 139.88750
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 = 293.069035650734, Press = -12.1658437991107
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15342.491   -15342.491   -15493.662   -15493.662    292.45076    292.45076    59499.691    59499.691    1185.3714    1185.3714 
   11000   -15342.379   -15342.379   -15494.323   -15494.323    293.94639    293.94639    59530.373    59530.373    70.940061    70.940061 
Loop time of 123.844 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.698 ns/day, 34.401 hours/ns, 8.075 timesteps/s
67.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.33     | 123.33     | 123.33     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052005   | 0.052005   | 0.052005   |   0.0 |  0.04
Output  | 3.45e-05   | 3.45e-05   | 3.45e-05   |   0.0 |  0.00
Modify  | 0.44035    | 0.44035    | 0.44035    |   0.0 |  0.36
Other   |            | 0.02015    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8187.00 ave        8187 max        8187 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:      559538.0 ave      559538 max      559538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559538
Ave neighs/atom = 139.88450
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 = 292.905793819649, Press = -2.82103463826357
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15342.379   -15342.379   -15494.323   -15494.323    293.94639    293.94639    59530.373    59530.373    70.940061    70.940061 
   12000   -15344.478   -15344.478   -15496.735   -15496.735    294.55268    294.55268    59589.635    59589.635   -2048.3441   -2048.3441 
Loop time of 127.425 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.678 ns/day, 35.396 hours/ns, 7.848 timesteps/s
66.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.1      | 127.1      | 127.1      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072157   | 0.072157   | 0.072157   |   0.0 |  0.06
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.20747    | 0.20747    | 0.20747    |   0.0 |  0.16
Other   |            | 0.04039    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8190.00 ave        8190 max        8190 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:      559538.0 ave      559538 max      559538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559538
Ave neighs/atom = 139.88450
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 = 292.920220076475, Press = -5.69626725129168
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -15344.478   -15344.478   -15496.735   -15496.735    294.55268    294.55268    59589.635    59589.635   -2048.3441   -2048.3441 
   13000   -15341.679   -15341.679   -15495.161   -15495.161    296.92254    296.92254     59563.18     59563.18   -1118.2579   -1118.2579 
Loop time of 117.688 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.734 ns/day, 32.691 hours/ns, 8.497 timesteps/s
71.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.36     | 117.36     | 117.36     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060534   | 0.060534   | 0.060534   |   0.0 |  0.05
Output  | 2.8e-05    | 2.8e-05    | 2.8e-05    |   0.0 |  0.00
Modify  | 0.24265    | 0.24265    | 0.24265    |   0.0 |  0.21
Other   |            | 0.02006    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8191.00 ave        8191 max        8191 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:      559504.0 ave      559504 max      559504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559504
Ave neighs/atom = 139.87600
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 = 292.946621065905, Press = -10.601921467445
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -15341.679   -15341.679   -15495.161   -15495.161    296.92254    296.92254     59563.18     59563.18   -1118.2579   -1118.2579 
   14000   -15345.025   -15345.025   -15496.564   -15496.564    293.16365    293.16365    59474.939    59474.939    1555.3754    1555.3754 
Loop time of 113.227 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.763 ns/day, 31.452 hours/ns, 8.832 timesteps/s
74.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.89     | 112.89     | 112.89     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074123   | 0.074123   | 0.074123   |   0.0 |  0.07
Output  | 2.87e-05   | 2.87e-05   | 2.87e-05   |   0.0 |  0.00
Modify  | 0.22652    | 0.22652    | 0.22652    |   0.0 |  0.20
Other   |            | 0.04036    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8194.00 ave        8194 max        8194 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:      559564.0 ave      559564 max      559564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559564
Ave neighs/atom = 139.89100
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 = 292.945100302317, Press = -7.31815398756253
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -15345.025   -15345.025   -15496.564   -15496.564    293.16365    293.16365    59474.939    59474.939    1555.3754    1555.3754 
   15000   -15343.116   -15343.116   -15493.449   -15493.449    290.82896    290.82896    59507.869    59507.869     910.8115     910.8115 
Loop time of 110.466 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.782 ns/day, 30.685 hours/ns, 9.053 timesteps/s
75.8% 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 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083239   | 0.083239   | 0.083239   |   0.0 |  0.08
Output  | 4.36e-05   | 4.36e-05   | 4.36e-05   |   0.0 |  0.00
Modify  | 0.26817    | 0.26817    | 0.26817    |   0.0 |  0.24
Other   |            | 0.02014    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8180.00 ave        8180 max        8180 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:      559644.0 ave      559644 max      559644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559644
Ave neighs/atom = 139.91100
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 = 293.062557292937, Press = -2.37388821474979
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -15343.116   -15343.116   -15493.449   -15493.449    290.82896    290.82896    59507.869    59507.869     910.8115     910.8115 
   16000   -15339.161   -15339.161   -15493.633   -15493.633    298.83614    298.83614    59553.228    59553.228   -543.96441   -543.96441 
Loop time of 107.23 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.806 ns/day, 29.786 hours/ns, 9.326 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.93     | 106.93     | 106.93     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071595   | 0.071595   | 0.071595   |   0.0 |  0.07
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.20897    | 0.20897    | 0.20897    |   0.0 |  0.19
Other   |            | 0.0201     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8184.00 ave        8184 max        8184 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:      559556.0 ave      559556 max      559556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559556
Ave neighs/atom = 139.88900
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 = 293.049525171884, Press = -3.7358436938186
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -15339.161   -15339.161   -15493.633   -15493.633    298.83614    298.83614    59553.228    59553.228   -543.96441   -543.96441 
   17000   -15344.742   -15344.742   -15497.232   -15497.232    295.00252    295.00252    59497.122    59497.122    897.71901    897.71901 
Loop time of 110.018 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.785 ns/day, 30.561 hours/ns, 9.089 timesteps/s
76.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.68     | 109.68     | 109.68     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051923   | 0.051923   | 0.051923   |   0.0 |  0.05
Output  | 3.8e-05    | 3.8e-05    | 3.8e-05    |   0.0 |  0.00
Modify  | 0.23004    | 0.23004    | 0.23004    |   0.0 |  0.21
Other   |            | 0.05172    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8174.00 ave        8174 max        8174 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:      559522.0 ave      559522 max      559522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559522
Ave neighs/atom = 139.88050
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 = 293.152417567196, Press = -2.36759167193373
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -15344.742   -15344.742   -15497.232   -15497.232    295.00252    295.00252    59497.122    59497.122    897.71901    897.71901 
   18000   -15339.005   -15339.005   -15494.418   -15494.418    300.65727    300.65727    59559.832    59559.832   -651.73739   -651.73739 
Loop time of 110.778 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.780 ns/day, 30.772 hours/ns, 9.027 timesteps/s
76.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.38     | 110.38     | 110.38     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13331    | 0.13331    | 0.13331    |   0.0 |  0.12
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.24697    | 0.24697    | 0.24697    |   0.0 |  0.22
Other   |            | 0.02078    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8183.00 ave        8183 max        8183 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:      559620.0 ave      559620 max      559620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559620
Ave neighs/atom = 139.90500
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
59535.3866531892

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0