# 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 3.8890872895717616*${_u_distance}
variable latticeconst_converted equal 3.8890872895717616*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.88908728957176
Lattice spacing in x,y,z = 3.8890873 3.8890873 3.8890873
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 (38.890873 38.890873 38.890873)
  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_JeongLee_2020_PdC__MO_068985622065_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 58822.4450444068    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58822.4450444068/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58822.4450444068/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 58822.4450444068/(1*1*${_u_distance})
variable      V0_metal equal 58822.4450444068/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 58822.4450444068*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 58822.4450444068 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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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   -15488.467   -15488.467       -15640       -15640       293.15       293.15    58822.445    58822.445    2751.5822    2751.5822 
    1000   -15338.793   -15338.793   -15490.498   -15490.498    293.48417    293.48417    59519.827    59519.827    828.75969    828.75969 
Loop time of 68.6173 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.259 ns/day, 19.060 hours/ns, 14.574 timesteps/s
57.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.24      | 68.24      | 68.24      |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11793    | 0.11793    | 0.11793    |   0.0 |  0.17
Output  | 4.24e-05   | 4.24e-05   | 4.24e-05   |   0.0 |  0.00
Modify  | 0.24076    | 0.24076    | 0.24076    |   0.0 |  0.35
Other   |            | 0.01827    |            |       |  0.03

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) = 4.613 | 4.613 | 4.613 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    828.75969    828.75969 
    2000    -15341.35    -15341.35   -15489.903   -15489.903    287.38651    287.38651    59469.441    59469.441    2466.1296    2466.1296 
Loop time of 67.4279 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.281 ns/day, 18.730 hours/ns, 14.831 timesteps/s
62.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.093     | 67.093     | 67.093     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058027   | 0.058027   | 0.058027   |   0.0 |  0.09
Output  | 5.14e-05   | 5.14e-05   | 5.14e-05   |   0.0 |  0.00
Modify  | 0.2584     | 0.2584     | 0.2584     |   0.0 |  0.38
Other   |            | 0.01846    |            |       |  0.03

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:      312066.0 ave      312066 max      312066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312066
Ave neighs/atom = 78.016500
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) = 4.613 | 4.613 | 4.613 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    2466.1296    2466.1296 
    3000   -15347.044   -15347.044   -15493.844   -15493.844    283.99519    283.99519    59579.246    59579.246   -1439.0192   -1439.0192 
Loop time of 76.4383 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.130 ns/day, 21.233 hours/ns, 13.082 timesteps/s
55.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.966     | 75.966     | 75.966     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0576     | 0.0576     | 0.0576     |   0.0 |  0.08
Output  | 5.12e-05   | 5.12e-05   | 5.12e-05   |   0.0 |  0.00
Modify  | 0.33609    | 0.33609    | 0.33609    |   0.0 |  0.44
Other   |            | 0.07878    |            |       |  0.10

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:      312060.0 ave      312060 max      312060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312060
Ave neighs/atom = 78.015000
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) = 4.613 | 4.613 | 4.613 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    283.99519    283.99519    59579.246    59579.246   -1439.0192   -1439.0192 
    4000   -15337.804   -15337.804   -15495.307   -15495.307    304.70046    304.70046    59583.772    59583.772   -1459.2346   -1459.2346 
Loop time of 68.3387 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.264 ns/day, 18.983 hours/ns, 14.633 timesteps/s
62.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.043     | 68.043     | 68.043     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037918   | 0.037918   | 0.037918   |   0.0 |  0.06
Output  | 5.03e-05   | 5.03e-05   | 5.03e-05   |   0.0 |  0.00
Modify  | 0.21914    | 0.21914    | 0.21914    |   0.0 |  0.32
Other   |            | 0.03866    |            |       |  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:      312048.0 ave      312048 max      312048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312048
Ave neighs/atom = 78.012000
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) = 4.613 | 4.613 | 4.613 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   -1459.2346   -1459.2346 
    5000   -15344.804   -15344.804    -15495.78    -15495.78    292.07301    292.07301    59471.959    59471.959    1843.3549    1843.3549 
Loop time of 69.5571 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.242 ns/day, 19.321 hours/ns, 14.377 timesteps/s
60.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.165     | 69.165     | 69.165     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097859   | 0.097859   | 0.097859   |   0.0 |  0.14
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.25616    | 0.25616    | 0.25616    |   0.0 |  0.37
Other   |            | 0.03835    |            |       |  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:      312026.0 ave      312026 max      312026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312026
Ave neighs/atom = 78.006500
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 = 289.576066049426, Press = -921.625968888886
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 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    1843.3549    1843.3549 
    6000    -15341.57    -15341.57   -15492.585   -15492.585    292.14872    292.14872    59519.699    59519.699    562.75649    562.75649 
Loop time of 66.1581 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.306 ns/day, 18.377 hours/ns, 15.115 timesteps/s
64.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.807     | 65.807     | 65.807     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077951   | 0.077951   | 0.077951   |   0.0 |  0.12
Output  | 2.97e-05   | 2.97e-05   | 2.97e-05   |   0.0 |  0.00
Modify  | 0.22496    | 0.22496    | 0.22496    |   0.0 |  0.34
Other   |            | 0.04845    |            |       |  0.07

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:      312038.0 ave      312038 max      312038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312038
Ave neighs/atom = 78.009500
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 = 293.296298336667, Press = -21.9457695775563
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 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    562.75649    562.75649 
    7000   -15342.864   -15342.864   -15493.556   -15493.556    291.52305    291.52305    59519.897    59519.897    588.75063    588.75063 
Loop time of 71.3709 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.211 ns/day, 19.825 hours/ns, 14.011 timesteps/s
59.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.043     | 71.043     | 71.043     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068412   | 0.068412   | 0.068412   |   0.0 |  0.10
Output  | 4.05e-05   | 4.05e-05   | 4.05e-05   |   0.0 |  0.00
Modify  | 0.22443    | 0.22443    | 0.22443    |   0.0 |  0.31
Other   |            | 0.03523    |            |       |  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:      312044.0 ave      312044 max      312044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312044
Ave neighs/atom = 78.011000
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 = 292.928163764546, Press = -7.49006701773116
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 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    291.52305    291.52305    59519.897    59519.897    588.75063    588.75063 
    8000    -15346.53    -15346.53   -15493.652   -15493.652    284.61724    284.61724    59521.171    59521.171    473.75425    473.75425 
Loop time of 73.5517 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.175 ns/day, 20.431 hours/ns, 13.596 timesteps/s
57.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.154     | 73.154     | 73.154     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058187   | 0.058187   | 0.058187   |   0.0 |  0.08
Output  | 3.75e-05   | 3.75e-05   | 3.75e-05   |   0.0 |  0.00
Modify  | 0.31393    | 0.31393    | 0.31393    |   0.0 |  0.43
Other   |            | 0.02571    |            |       |  0.03

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:      312026.0 ave      312026 max      312026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312026
Ave neighs/atom = 78.006500
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 = 293.184009698578, Press = -9.50933355782652
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 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    284.61724    284.61724    59521.171    59521.171    473.75425    473.75425 
    9000   -15340.892   -15340.892   -15493.831   -15493.831    295.87013    295.87013    59557.906    59557.906    -611.5873    -611.5873 
Loop time of 71.7647 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.204 ns/day, 19.935 hours/ns, 13.934 timesteps/s
59.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.435     | 71.435     | 71.435     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058079   | 0.058079   | 0.058079   |   0.0 |  0.08
Output  | 3.72e-05   | 3.72e-05   | 3.72e-05   |   0.0 |  0.00
Modify  | 0.25306    | 0.25306    | 0.25306    |   0.0 |  0.35
Other   |            | 0.01846    |            |       |  0.03

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:      312044.0 ave      312044 max      312044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312044
Ave neighs/atom = 78.011000
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 = 292.953421184879, Press = -12.066928989936
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 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    295.87013    295.87013    59557.906    59557.906    -611.5873    -611.5873 
   10000   -15342.493   -15342.493   -15493.663   -15493.663    292.44945    292.44945    59499.688    59499.688    1185.3741    1185.3741 
Loop time of 73.887 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.169 ns/day, 20.524 hours/ns, 13.534 timesteps/s
57.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.508     | 73.508     | 73.508     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05804    | 0.05804    | 0.05804    |   0.0 |  0.08
Output  | 3.79e-05   | 3.79e-05   | 3.79e-05   |   0.0 |  0.00
Modify  | 0.28219    | 0.28219    | 0.28219    |   0.0 |  0.38
Other   |            | 0.03851    |            |       |  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:      312028.0 ave      312028 max      312028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312028
Ave neighs/atom = 78.007000
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 = 293.069013041545, Press = -12.165902426374
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15342.493   -15342.493   -15493.663   -15493.663    292.44945    292.44945    59499.688    59499.688    1185.3741    1185.3741 
   11000   -15342.378   -15342.378   -15494.323   -15494.323    293.94801    293.94801    59530.334    59530.334    72.218441    72.218441 
Loop time of 66.1548 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.306 ns/day, 18.376 hours/ns, 15.116 timesteps/s
64.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.83      | 65.83      | 65.83      |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057742   | 0.057742   | 0.057742   |   0.0 |  0.09
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.24906    | 0.24906    | 0.24906    |   0.0 |  0.38
Other   |            | 0.0185     |            |       |  0.03

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:      312068.0 ave      312068 max      312068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312068
Ave neighs/atom = 78.017000
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 = 292.905807239124, Press = -2.82310934568038
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15342.378   -15342.378   -15494.323   -15494.323    293.94801    293.94801    59530.334    59530.334    72.218441    72.218441 
   12000    -15344.48    -15344.48   -15496.737   -15496.737    294.55097    294.55097    59589.593    59589.593   -2047.2401   -2047.2401 
Loop time of 72.2445 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.196 ns/day, 20.068 hours/ns, 13.842 timesteps/s
58.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.945     | 71.945     | 71.945     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037893   | 0.037893   | 0.037893   |   0.0 |  0.05
Output  | 3.85e-05   | 3.85e-05   | 3.85e-05   |   0.0 |  0.00
Modify  | 0.22295    | 0.22295    | 0.22295    |   0.0 |  0.31
Other   |            | 0.03854    |            |       |  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:      312072.0 ave      312072 max      312072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312072
Ave neighs/atom = 78.018000
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 = 292.919985292833, Press = -5.69179588221032
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -15344.48    -15344.48   -15496.737   -15496.737    294.55097    294.55097    59589.593    59589.593   -2047.2401   -2047.2401 
   13000    -15341.68    -15341.68   -15495.162   -15495.162    296.92204    296.92204    59563.191    59563.191   -1118.6625   -1118.6625 
Loop time of 67.4929 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.280 ns/day, 18.748 hours/ns, 14.816 timesteps/s
62.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.214     | 67.214     | 67.214     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037837   | 0.037837   | 0.037837   |   0.0 |  0.06
Output  | 3.77e-05   | 3.77e-05   | 3.77e-05   |   0.0 |  0.00
Modify  | 0.18318    | 0.18318    | 0.18318    |   0.0 |  0.27
Other   |            | 0.05831    |            |       |  0.09

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:      312048.0 ave      312048 max      312048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312048
Ave neighs/atom = 78.012000
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 = 292.946663675197, Press = -10.5990573744133
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -15341.68    -15341.68   -15495.162   -15495.162    296.92204    296.92204    59563.191    59563.191   -1118.6625   -1118.6625 
   14000   -15345.093   -15345.093   -15496.593   -15496.593     293.0882     293.0882    59474.958    59474.958    1550.5608    1550.5608 
Loop time of 72.9264 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.185 ns/day, 20.257 hours/ns, 13.712 timesteps/s
57.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.545     | 72.545     | 72.545     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07859    | 0.07859    | 0.07859    |   0.0 |  0.11
Output  | 3.51e-05   | 3.51e-05   | 3.51e-05   |   0.0 |  0.00
Modify  | 0.28402    | 0.28402    | 0.28402    |   0.0 |  0.39
Other   |            | 0.01844    |            |       |  0.03

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:      312036.0 ave      312036 max      312036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312036
Ave neighs/atom = 78.009000
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 = 292.944257269357, Press = -7.34888514772568
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -15345.093   -15345.093   -15496.593   -15496.593     293.0882     293.0882    59474.958    59474.958    1550.5608    1550.5608 
   15000    -15342.78    -15342.78   -15493.251   -15493.251    291.09639    291.09639    59508.683    59508.683    910.70932    910.70932 
Loop time of 71.6553 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.206 ns/day, 19.904 hours/ns, 13.956 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.32      | 71.32      | 71.32      |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058013   | 0.058013   | 0.058013   |   0.0 |  0.08
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.25886    | 0.25886    | 0.25886    |   0.0 |  0.36
Other   |            | 0.01859    |            |       |  0.03

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:      312060.0 ave      312060 max      312060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312060
Ave neighs/atom = 78.015000
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 = 293.062713836257, Press = -2.37804264868693
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -15342.78    -15342.78   -15493.251   -15493.251    291.09639    291.09639    59508.683    59508.683    910.70932    910.70932 
   16000    -15339.24    -15339.24   -15493.611   -15493.611    298.64236    298.64236    59554.907    59554.907   -598.24338   -598.24338 
Loop time of 72.8507 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.186 ns/day, 20.236 hours/ns, 13.727 timesteps/s
58.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.372     | 72.372     | 72.372     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077735   | 0.077735   | 0.077735   |   0.0 |  0.11
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.36257    | 0.36257    | 0.36257    |   0.0 |  0.50
Other   |            | 0.0384     |            |       |  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:      312048.0 ave      312048 max      312048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312048
Ave neighs/atom = 78.012000
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 = 293.046710567925, Press = -3.71111865353861
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -15339.24    -15339.24   -15493.611   -15493.611    298.64236    298.64236    59554.907    59554.907   -598.24338   -598.24338 
   17000   -15342.102   -15342.102    -15495.95    -15495.95    297.62911    297.62911    59504.697    59504.697    834.30988    834.30988 
Loop time of 72.9727 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.184 ns/day, 20.270 hours/ns, 13.704 timesteps/s
58.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.645     | 72.645     | 72.645     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057961   | 0.057961   | 0.057961   |   0.0 |  0.08
Output  | 3.85e-05   | 3.85e-05   | 3.85e-05   |   0.0 |  0.00
Modify  | 0.23154    | 0.23154    | 0.23154    |   0.0 |  0.32
Other   |            | 0.03845    |            |       |  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:      312072.0 ave      312072 max      312072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312072
Ave neighs/atom = 78.018000
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 = 293.040095953898, Press = -2.25019543088405
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -15342.102   -15342.102    -15495.95    -15495.95    297.62911    297.62911    59504.697    59504.697    834.30988    834.30988 
   18000    -15342.74    -15342.74    -15496.15    -15496.15    296.78179    296.78179    59551.853    59551.853    -641.6048    -641.6048 
Loop time of 63.8076 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.354 ns/day, 17.724 hours/ns, 15.672 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    | 63.439     | 63.439     | 63.439     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057994   | 0.057994   | 0.057994   |   0.0 |  0.09
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.29193    | 0.29193    | 0.29193    |   0.0 |  0.46
Other   |            | 0.01837    |            |       |  0.03

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:      312052.0 ave      312052 max      312052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312052
Ave neighs/atom = 78.013000
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
59535.0057557996

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0