# 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 3.518474650382997*${_u_distance}
variable latticeconst_converted equal 3.518474650382997*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.518474650383
Lattice spacing in x,y,z = 3.51847 3.51847 3.51847
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.1847 35.1847 35.1847)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000686884 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni
#=== BEGIN kim_interactions ==================================
pair_style kim EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000
pair_coeff * * Ni 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43557.5334906293    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43557.5334906293/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43557.5334906293/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43557.5334906293/(1*1*${_u_distance})
variable      V0_metal equal 43557.5334906293/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43557.5334906293*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43557.5334906293 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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 = 9 9 9
  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) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -17210.69    -17210.69   -17382.899   -17382.899       333.15       333.15    43557.533    43557.533    4222.9865    4222.9865 
    1000   -17019.354   -17019.354   -17198.646   -17198.646    346.85296    346.85296    43882.559    43882.559    3009.2559    3009.2559 
Loop time of 20.276 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.261 ns/day, 5.632 hours/ns, 49.319 timesteps/s
80.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.971     | 19.971     | 19.971     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081641   | 0.081641   | 0.081641   |   0.0 |  0.40
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.20341    | 0.20341    | 0.20341    |   0.0 |  1.00
Other   |            | 0.0197     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  800000 ave 800000 max 800000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800000
Ave neighs/atom = 200
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) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17019.354   -17019.354   -17198.646   -17198.646    346.85296    346.85296    43882.559    43882.559    3009.2559    3009.2559 
    2000   -17036.369   -17036.369   -17203.339   -17203.339    323.01444    323.01444     43956.76     43956.76   -1776.2507   -1776.2507 
Loop time of 21.5442 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.010 ns/day, 5.984 hours/ns, 46.416 timesteps/s
79.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.208     | 21.208     | 21.208     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092208   | 0.092208   | 0.092208   |   0.0 |  0.43
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.22454    | 0.22454    | 0.22454    |   0.0 |  1.04
Other   |            | 0.01977    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  787514 ave 787514 max 787514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 787514
Ave neighs/atom = 196.879
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) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17036.369   -17036.369   -17203.339   -17203.339    323.01444    323.01444     43956.76     43956.76   -1776.2507   -1776.2507 
    3000   -17028.605   -17028.605   -17201.567   -17201.567    334.60728    334.60728    43913.507    43913.507    824.24056    824.24056 
Loop time of 20.0819 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.302 ns/day, 5.578 hours/ns, 49.796 timesteps/s
85.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.828     | 19.828     | 19.828     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054034   | 0.054034   | 0.054034   |   0.0 |  0.27
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.16742    | 0.16742    | 0.16742    |   0.0 |  0.83
Other   |            | 0.03263    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  786692 ave 786692 max 786692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 786692
Ave neighs/atom = 196.673
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) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17028.605   -17028.605   -17201.567   -17201.567    334.60728    334.60728    43913.507    43913.507    824.24056    824.24056 
    4000   -17030.965   -17030.965   -17202.081   -17202.081    331.03691    331.03691    43897.697    43897.697    1546.0103    1546.0103 
Loop time of 21.795 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.964 ns/day, 6.054 hours/ns, 45.882 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.487     | 21.487     | 21.487     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069733   | 0.069733   | 0.069733   |   0.0 |  0.32
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.21889    | 0.21889    | 0.21889    |   0.0 |  1.00
Other   |            | 0.01952    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  787580 ave 787580 max 787580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 787580
Ave neighs/atom = 196.895
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) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17030.965   -17030.965   -17202.081   -17202.081    331.03691    331.03691    43897.697    43897.697    1546.0103    1546.0103 
    5000   -17031.319   -17031.319   -17202.145   -17202.145    330.47462    330.47462    43933.519    43933.519    -360.3343    -360.3343 
Loop time of 20.6913 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.176 ns/day, 5.748 hours/ns, 48.330 timesteps/s
81.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.394     | 20.394     | 20.394     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077527   | 0.077527   | 0.077527   |   0.0 |  0.37
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.20009    | 0.20009    | 0.20009    |   0.0 |  0.97
Other   |            | 0.01979    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  787444 ave 787444 max 787444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 787444
Ave neighs/atom = 196.861
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 = 330.894460738166, Press = -207.864898526585
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17031.319   -17031.319   -17202.145   -17202.145    330.47462    330.47462    43933.519    43933.519    -360.3343    -360.3343 
    6000   -17031.353   -17031.353   -17204.157   -17204.157    334.30233    334.30233    43913.391    43913.391    876.71893    876.71893 
Loop time of 21.5491 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.009 ns/day, 5.986 hours/ns, 46.406 timesteps/s
77.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.141     | 21.141     | 21.141     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06656    | 0.06656    | 0.06656    |   0.0 |  0.31
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.29586    | 0.29586    | 0.29586    |   0.0 |  1.37
Other   |            | 0.04541    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  786892 ave 786892 max 786892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 786892
Ave neighs/atom = 196.723
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 = 332.416356460143, Press = 3.69007034393427
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17031.353   -17031.353   -17204.157   -17204.157    334.30233    334.30233    43913.391    43913.391    876.71893    876.71893 
    7000   -17033.567   -17033.567   -17201.309   -17201.309    324.50913    324.50913    43934.032    43934.032    -274.4932    -274.4932 
Loop time of 22.1648 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.898 ns/day, 6.157 hours/ns, 45.117 timesteps/s
76.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.862     | 21.862     | 21.862     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056833   | 0.056833   | 0.056833   |   0.0 |  0.26
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.21341    | 0.21341    | 0.21341    |   0.0 |  0.96
Other   |            | 0.03271    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  787160 ave 787160 max 787160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 787160
Ave neighs/atom = 196.79
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 = 333.088249497393, Press = 8.51745601829442
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17033.567   -17033.567   -17201.309   -17201.309    324.50913    324.50913    43934.032    43934.032    -274.4932    -274.4932 
    8000   -17030.167   -17030.167   -17202.855   -17202.855    334.07579    334.07579    44000.057    44000.057   -3615.3785   -3615.3785 
Loop time of 21.7232 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.977 ns/day, 6.034 hours/ns, 46.034 timesteps/s
77.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.352     | 21.352     | 21.352     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080489   | 0.080489   | 0.080489   |   0.0 |  0.37
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.26919    | 0.26919    | 0.26919    |   0.0 |  1.24
Other   |            | 0.02129    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  786910 ave 786910 max 786910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 786910
Ave neighs/atom = 196.727
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 = 332.919275001953, Press = -12.5830086899326
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17030.167   -17030.167   -17202.855   -17202.855    334.07579    334.07579    44000.057    44000.057   -3615.3785   -3615.3785 
    9000   -17033.874   -17033.874   -17206.676   -17206.676    334.29863    334.29863    43906.064    43906.064    1021.6365    1021.6365 
Loop time of 21.3963 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.038 ns/day, 5.943 hours/ns, 46.737 timesteps/s
78.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.07      | 21.07      | 21.07      |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053806   | 0.053806   | 0.053806   |   0.0 |  0.25
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.23947    | 0.23947    | 0.23947    |   0.0 |  1.12
Other   |            | 0.0333     |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  786224 ave 786224 max 786224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 786224
Ave neighs/atom = 196.556
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 = 332.583822645097, Press = -7.14451962346351
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17033.874   -17033.874   -17206.676   -17206.676    334.29863    334.29863    43906.064    43906.064    1021.6365    1021.6365 
   10000   -17027.501   -17027.501   -17200.326   -17200.326    334.34289    334.34289    43918.039    43918.039    710.79177    710.79177 
Loop time of 21.409 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.036 ns/day, 5.947 hours/ns, 46.709 timesteps/s
78.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.127     | 21.127     | 21.127     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060293   | 0.060293   | 0.060293   |   0.0 |  0.28
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.20178    | 0.20178    | 0.20178    |   0.0 |  0.94
Other   |            | 0.01958    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  787626 ave 787626 max 787626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 787626
Ave neighs/atom = 196.906
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 = 333.111068647353, Press = 11.2622493255578
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17027.501   -17027.501   -17200.326   -17200.326    334.34289    334.34289    43918.039    43918.039    710.79177    710.79177 
   11000   -17033.579   -17033.579   -17208.447   -17208.447    338.29476    338.29476    43944.094    43944.094   -1017.0698   -1017.0698 
Loop time of 20.2817 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.260 ns/day, 5.634 hours/ns, 49.306 timesteps/s
82.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.038     | 20.038     | 20.038     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053792   | 0.053792   | 0.053792   |   0.0 |  0.27
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.17016    | 0.17016    | 0.17016    |   0.0 |  0.84
Other   |            | 0.01934    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  787026 ave 787026 max 787026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 787026
Ave neighs/atom = 196.756
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 = 333.023101116957, Press = 2.51728032897624
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17033.579   -17033.579   -17208.447   -17208.447    338.29476    338.29476    43944.094    43944.094   -1017.0698   -1017.0698 
   12000   -17030.195   -17030.195   -17200.921   -17200.921    330.28116    330.28116    43929.178    43929.178    210.75777    210.75777 
Loop time of 21.8647 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.952 ns/day, 6.074 hours/ns, 45.736 timesteps/s
76.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.566     | 21.566     | 21.566     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066715   | 0.066715   | 0.066715   |   0.0 |  0.31
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2117     | 0.2117     | 0.2117     |   0.0 |  0.97
Other   |            | 0.01976    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  787072 ave 787072 max 787072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 787072
Ave neighs/atom = 196.768
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 = 333.085035260894, Press = 1.60057213308298
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17030.195   -17030.195   -17200.921   -17200.921    330.28116    330.28116    43929.178    43929.178    210.75777    210.75777 
   13000   -17031.406   -17031.406   -17202.605   -17202.605    331.19576    331.19576    43940.439    43940.439    -603.9361    -603.9361 
Loop time of 21.5501 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.009 ns/day, 5.986 hours/ns, 46.404 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    | 21.222     | 21.222     | 21.222     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067469   | 0.067469   | 0.067469   |   0.0 |  0.31
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.21325    | 0.21325    | 0.21325    |   0.0 |  0.99
Other   |            | 0.04756    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  786922 ave 786922 max 786922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 786922
Ave neighs/atom = 196.731
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 = 333.087529853901, Press = -5.29375102180441
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17031.406   -17031.406   -17202.605   -17202.605    331.19576    331.19576    43940.439    43940.439    -603.9361    -603.9361 
   14000   -17033.145   -17033.145   -17202.988   -17202.988    328.57244    328.57244    43871.109    43871.109    2671.1715    2671.1715 
Loop time of 21.811 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.961 ns/day, 6.059 hours/ns, 45.848 timesteps/s
77.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.539     | 21.539     | 21.539     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054871   | 0.054871   | 0.054871   |   0.0 |  0.25
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.19708    | 0.19708    | 0.19708    |   0.0 |  0.90
Other   |            | 0.01975    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  787178 ave 787178 max 787178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 787178
Ave neighs/atom = 196.794
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 = 333.135322489379, Press = -4.4736240554148
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17033.145   -17033.145   -17202.988   -17202.988    328.57244    328.57244    43871.109    43871.109    2671.1715    2671.1715 
   15000    -17027.21    -17027.21   -17199.523   -17199.523    333.35235    333.35235    43923.728    43923.728    849.13715    849.13715 
Loop time of 22.3437 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.867 ns/day, 6.207 hours/ns, 44.755 timesteps/s
76.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.057     | 22.057     | 22.057     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054587   | 0.054587   | 0.054587   |   0.0 |  0.24
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.20506    | 0.20506    | 0.20506    |   0.0 |  0.92
Other   |            | 0.02695    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  787700 ave 787700 max 787700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 787700
Ave neighs/atom = 196.925
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 = 333.152343806451, Press = 8.65621905527594
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -17027.21    -17027.21   -17199.523   -17199.523    333.35235    333.35235    43923.728    43923.728    849.13715    849.13715 
   16000    -17033.51    -17033.51   -17205.941   -17205.941    333.57828    333.57828    43935.768    43935.768   -209.04287   -209.04287 
Loop time of 22.7975 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.790 ns/day, 6.333 hours/ns, 43.865 timesteps/s
74.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.483     | 22.483     | 22.483     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054637   | 0.054637   | 0.054637   |   0.0 |  0.24
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.22408    | 0.22408    | 0.22408    |   0.0 |  0.98
Other   |            | 0.03614    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  786952 ave 786952 max 786952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 786952
Ave neighs/atom = 196.738
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 = 333.120210552357, Press = -0.264645688395358
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -17033.51    -17033.51   -17205.941   -17205.941    333.57828    333.57828    43935.768    43935.768   -209.04287   -209.04287 
   17000   -17026.108   -17026.108    -17200.57    -17200.57    337.50946    337.50946    43941.225    43941.225    -153.1534    -153.1534 
Loop time of 21.3559 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.046 ns/day, 5.932 hours/ns, 46.826 timesteps/s
78.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.064     | 21.064     | 21.064     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082106   | 0.082106   | 0.082106   |   0.0 |  0.38
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.19024    | 0.19024    | 0.19024    |   0.0 |  0.89
Other   |            | 0.01952    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  787244 ave 787244 max 787244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 787244
Ave neighs/atom = 196.811
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
43929.172792286

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0