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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.6336620748043056*${_u_distance}
variable latticeconst_converted equal 3.6336620748043056*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.63366207480431
Lattice spacing in x,y,z = 3.63366 3.63366 3.63366
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.3366 36.3366 36.3366)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000366211 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim SNAP_LiHuChen_2018_Cu__MO_529419924683_000
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47977.0574731016    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47977.0574731016/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47977.0574731016/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47977.0574731016/(1*1*${_u_distance})
variable      V0_metal equal 47977.0574731016/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47977.0574731016*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47977.0574731016 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 5.7
  ghost atom cutoff = 5.7
  binsize = 2.85, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -16275.33    -16275.33   -16406.186   -16406.186       253.15       253.15    47977.057    47977.057    2913.2502    2913.2502 
    1000   -16138.377   -16138.377   -16275.663   -16275.663    265.58797    265.58797    48735.671    48735.671    108.55436    108.55436 
Loop time of 1978.11 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.044 ns/day, 549.476 hours/ns, 0.506 timesteps/s
27.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1977.3     | 1977.3     | 1977.3     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19806    | 0.19806    | 0.19806    |   0.0 |  0.01
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.42963    | 0.42963    | 0.42963    |   0.0 |  0.02
Other   |            | 0.1383     |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  216000 ave 216000 max 216000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216000
Ave neighs/atom = 54
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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16138.377   -16138.377   -16275.663   -16275.663    265.58797    265.58797    48735.671    48735.671    108.55436    108.55436 
    2000   -16150.194   -16150.194   -16276.885   -16276.885    245.09211    245.09211    48745.081    48745.081   -640.13566   -640.13566 
Loop time of 1972.67 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.044 ns/day, 547.965 hours/ns, 0.507 timesteps/s
26.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1971.8     | 1971.8     | 1971.8     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20763    | 0.20763    | 0.20763    |   0.0 |  0.01
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.61365    | 0.61365    | 0.61365    |   0.0 |  0.03
Other   |            | 0.04815    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5840 ave 5840 max 5840 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:  238654 ave 238654 max 238654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 238654
Ave neighs/atom = 59.6635
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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16150.194   -16150.194   -16276.885   -16276.885    245.09211    245.09211    48745.081    48745.081   -640.13566   -640.13566 
    3000   -16142.683   -16142.683    -16275.86    -16275.86       257.64       257.64    48758.702    48758.702   -676.26125   -676.26125 
Loop time of 1920.42 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.045 ns/day, 533.451 hours/ns, 0.521 timesteps/s
27.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1919.6     | 1919.6     | 1919.6     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20736    | 0.20736    | 0.20736    |   0.0 |  0.01
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.59334    | 0.59334    | 0.59334    |   0.0 |  0.03
Other   |            | 0.03814    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5838 ave 5838 max 5838 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:  239272 ave 239272 max 239272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239272
Ave neighs/atom = 59.818
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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16142.683   -16142.683    -16275.86    -16275.86       257.64       257.64    48758.702    48758.702   -676.26125   -676.26125 
    4000   -16146.981   -16146.981   -16276.377   -16276.377    250.32415    250.32415    48725.764    48725.764     74.82511     74.82511 
Loop time of 1897.31 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.046 ns/day, 527.031 hours/ns, 0.527 timesteps/s
28.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1896.4     | 1896.4     | 1896.4     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19746    | 0.19746    | 0.19746    |   0.0 |  0.01
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.62853    | 0.62853    | 0.62853    |   0.0 |  0.03
Other   |            | 0.0681     |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5831 ave 5831 max 5831 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:  239160 ave 239160 max 239160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239160
Ave neighs/atom = 59.79
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16146.981   -16146.981   -16276.377   -16276.377    250.32415    250.32415    48725.764    48725.764     74.82511     74.82511 
    5000   -16146.246   -16146.246   -16277.668   -16277.668    254.24503    254.24503     48768.02     48768.02   -1242.6281   -1242.6281 
Loop time of 1893.34 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.046 ns/day, 525.928 hours/ns, 0.528 timesteps/s
28.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1892.7     | 1892.7     | 1892.7     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087672   | 0.087672   | 0.087672   |   0.0 |  0.00
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.50009    | 0.50009    | 0.50009    |   0.0 |  0.03
Other   |            | 0.04838    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5832 ave 5832 max 5832 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:  239020 ave 239020 max 239020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239020
Ave neighs/atom = 59.755
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 = 253.875000815877, Press = -672.211659844232
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16146.246   -16146.246   -16277.668   -16277.668    254.24503    254.24503     48768.02     48768.02   -1242.6281   -1242.6281 
    6000   -16142.929   -16142.929   -16276.544   -16276.544    258.48657    258.48657    48793.795    48793.795   -1768.6224   -1768.6224 
Loop time of 1842.18 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.047 ns/day, 511.716 hours/ns, 0.543 timesteps/s
29.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1841.6     | 1841.6     | 1841.6     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098498   | 0.098498   | 0.098498   |   0.0 |  0.01
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.44453    | 0.44453    | 0.44453    |   0.0 |  0.02
Other   |            | 0.03834    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5832 ave 5832 max 5832 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:  238160 ave 238160 max 238160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 238160
Ave neighs/atom = 59.54
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 = 252.568140713436, Press = -33.05860417577
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -16142.929   -16142.929   -16276.544   -16276.544    258.48657    258.48657    48793.795    48793.795   -1768.6224   -1768.6224 
    7000   -16147.908   -16147.908   -16277.035   -16277.035    249.80518    249.80518    48766.921    48766.921     -1132.65     -1132.65 
Loop time of 1119.49 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.077 ns/day, 310.968 hours/ns, 0.893 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1118.9     | 1118.9     | 1118.9     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098099   | 0.098099   | 0.098099   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4641     | 0.4641     | 0.4641     |   0.0 |  0.04
Other   |            | 0.01808    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5827 ave 5827 max 5827 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:  238510 ave 238510 max 238510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 238510
Ave neighs/atom = 59.6275
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 = 253.084644403504, Press = -0.418265500018917
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16147.908   -16147.908   -16277.035   -16277.035    249.80518    249.80518    48766.921    48766.921     -1132.65     -1132.65 
    8000   -16144.991   -16144.991   -16275.785   -16275.785    253.02938    253.02938    48755.118    48755.118   -573.48164   -573.48164 
Loop time of 1110.21 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.078 ns/day, 308.392 hours/ns, 0.901 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1109.6     | 1109.6     | 1109.6     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057092   | 0.057092   | 0.057092   |   0.0 |  0.01
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.50918    | 0.50918    | 0.50918    |   0.0 |  0.05
Other   |            | 0.0181     |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5834 ave 5834 max 5834 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:  238512 ave 238512 max 238512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 238512
Ave neighs/atom = 59.628
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 = 252.926903307899, Press = 1.57206512155202
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16144.991   -16144.991   -16275.785   -16275.785    253.02938    253.02938    48755.118    48755.118   -573.48164   -573.48164 
    9000   -16146.924   -16146.924   -16277.827   -16277.827    253.24064    253.24064    48721.076    48721.076    19.062753    19.062753 
Loop time of 1107.97 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.078 ns/day, 307.768 hours/ns, 0.903 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1107.4     | 1107.4     | 1107.4     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078934   | 0.078934   | 0.078934   |   0.0 |  0.01
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.3942     | 0.3942     | 0.3942     |   0.0 |  0.04
Other   |            | 0.04815    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5835 ave 5835 max 5835 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:  238640 ave 238640 max 238640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 238640
Ave neighs/atom = 59.66
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 = 253.378370183051, Press = 3.37933344295494
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16146.924   -16146.924   -16277.827   -16277.827    253.24064    253.24064    48721.076    48721.076    19.062753    19.062753 
   10000   -16143.603   -16143.603   -16276.549   -16276.549    257.19283    257.19283     48685.41     48685.41    1258.8402    1258.8402 
Loop time of 1112.82 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.078 ns/day, 309.117 hours/ns, 0.899 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1112.4     | 1112.4     | 1112.4     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097065   | 0.097065   | 0.097065   |   0.0 |  0.01
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.30296    | 0.30296    | 0.30296    |   0.0 |  0.03
Other   |            | 0.03792    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5835 ave 5835 max 5835 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:  238914 ave 238914 max 238914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 238914
Ave neighs/atom = 59.7285
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 = 253.255887635791, Press = 2.35483155918972
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16143.603   -16143.603   -16276.549   -16276.549    257.19283    257.19283     48685.41     48685.41    1258.8402    1258.8402 
   11000   -16144.344   -16144.344   -16275.848   -16275.848    254.40298    254.40298    48680.622    48680.622    1459.4898    1459.4898 
Loop time of 1115.29 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.077 ns/day, 309.803 hours/ns, 0.897 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1114.9     | 1114.9     | 1114.9     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057277   | 0.057277   | 0.057277   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.31405    | 0.31405    | 0.31405    |   0.0 |  0.03
Other   |            | 0.01803    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5830 ave 5830 max 5830 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:  239346 ave 239346 max 239346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239346
Ave neighs/atom = 59.8365
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 = 253.270044150837, Press = -0.846493268558016
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16144.344   -16144.344   -16275.848   -16275.848    254.40298    254.40298    48680.622    48680.622    1459.4898    1459.4898 
   12000   -16146.864   -16146.864   -16276.861   -16276.861    251.48936    251.48936    48688.931    48688.931      1024.06      1024.06 
Loop time of 1095.55 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.079 ns/day, 304.320 hours/ns, 0.913 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1095.2     | 1095.2     | 1095.2     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057109   | 0.057109   | 0.057109   |   0.0 |  0.01
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.31312    | 0.31312    | 0.31312    |   0.0 |  0.03
Other   |            | 0.0179     |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5828 ave 5828 max 5828 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:  239776 ave 239776 max 239776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239776
Ave neighs/atom = 59.944
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 = 253.213349822281, Press = -2.24567679316764
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16146.864   -16146.864   -16276.861   -16276.861    251.48936    251.48936    48688.931    48688.931      1024.06      1024.06 
   13000   -16142.907   -16142.907   -16274.822   -16274.822    255.19892    255.19892    48760.316    48760.316    -688.1764    -688.1764 
Loop time of 1051.86 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.082 ns/day, 292.185 hours/ns, 0.951 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1051.4     | 1051.4     | 1051.4     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077019   | 0.077019   | 0.077019   |   0.0 |  0.01
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.30226    | 0.30226    | 0.30226    |   0.0 |  0.03
Other   |            | 0.05788    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5832 ave 5832 max 5832 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:  239346 ave 239346 max 239346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239346
Ave neighs/atom = 59.8365
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 = 253.481290772265, Press = -3.9759528182775
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16142.907   -16142.907   -16274.822   -16274.822    255.19892    255.19892    48760.316    48760.316    -688.1764    -688.1764 
   14000   -16144.951   -16144.951   -16274.998   -16274.998    251.58438    251.58438     48787.46     48787.46   -1520.5826   -1520.5826 
Loop time of 1053.46 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.082 ns/day, 292.627 hours/ns, 0.949 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1053       | 1053       | 1053       |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077102   | 0.077102   | 0.077102   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.29334    | 0.29334    | 0.29334    |   0.0 |  0.03
Other   |            | 0.03793    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5828 ave 5828 max 5828 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:  239040 ave 239040 max 239040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239040
Ave neighs/atom = 59.76
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 = 253.489708277557, Press = -3.56240366210227
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -16144.951   -16144.951   -16274.998   -16274.998    251.58438    251.58438     48787.46     48787.46   -1520.5826   -1520.5826 
   15000   -16148.669   -16148.669   -16276.728   -16276.728    247.73768    247.73768    48751.595    48751.595   -734.07949   -734.07949 
Loop time of 1051.41 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.082 ns/day, 292.058 hours/ns, 0.951 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1051       | 1051       | 1051       |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057123   | 0.057123   | 0.057123   |   0.0 |  0.01
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.29201    | 0.29201    | 0.29201    |   0.0 |  0.03
Other   |            | 0.07783    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5836 ave 5836 max 5836 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:  238818 ave 238818 max 238818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 238818
Ave neighs/atom = 59.7045
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 = 253.455842864102, Press = -2.62868516771988
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -16148.669   -16148.669   -16276.728   -16276.728    247.73768    247.73768    48751.595    48751.595   -734.07949   -734.07949 
   16000   -16147.157   -16147.157   -16276.002   -16276.002    249.26062    249.26062    48752.582    48752.582   -666.82222   -666.82222 
Loop time of 1011.76 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.085 ns/day, 281.044 hours/ns, 0.988 timesteps/s
52.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1011.4     | 1011.4     | 1011.4     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0472     | 0.0472     | 0.0472     |   0.0 |  0.00
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.27356    | 0.27356    | 0.27356    |   0.0 |  0.03
Other   |            | 0.03804    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5837 ave 5837 max 5837 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:  238850 ave 238850 max 238850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 238850
Ave neighs/atom = 59.7125
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 = 253.237145669837, Press = -1.45172438549822
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -16147.157   -16147.157   -16276.002   -16276.002    249.26062    249.26062    48752.582    48752.582   -666.82222   -666.82222 
   17000   -16147.488   -16147.488    -16275.42    -16275.42    247.49336    247.49336    48741.233    48741.233   -326.26497   -326.26497 
Loop time of 1000.76 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.086 ns/day, 277.990 hours/ns, 0.999 timesteps/s
52.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1000.4     | 1000.4     | 1000.4     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077224   | 0.077224   | 0.077224   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3137     | 0.3137     | 0.3137     |   0.0 |  0.03
Other   |            | 0.01802    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5834 ave 5834 max 5834 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:  239176 ave 239176 max 239176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239176
Ave neighs/atom = 59.794
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"
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
48729.1255202345

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0