# 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 5.5721513450145785*${_u_distance}
variable latticeconst_converted equal 5.5721513450145785*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.57215134501458
Lattice spacing in x,y,z = 5.57215 5.57215 5.57215
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (55.7215 55.7215 55.7215)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000447035 secs

variable mass_converted equal 40.078*${_u_mass}
variable mass_converted equal 40.078*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ca__MO_562200212426_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Ca
mass          1 ${mass_converted}
mass          1 40.078

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 173009.006140434    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 173009.006140434/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 173009.006140434/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 173009.006140434/(1*1*${_u_distance})
variable      V0_metal equal 173009.006140434/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 173009.006140434*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 173009.006140434 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 = 16.0067
  ghost atom cutoff = 16.0067
  binsize = 8.00335, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 16.0067
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.433 | 9.433 | 9.433 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7197.9589   -7197.9589    -7328.815    -7328.815       253.15       253.15    173009.01    173009.01    807.87149    807.87149 
    1000   -7054.7354   -7054.7354   -7188.0894   -7188.0894    257.98226    257.98226    175763.14    175763.14    266.00295    266.00295 
Loop time of 71.5958 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.207 ns/day, 19.888 hours/ns, 13.967 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.87      | 70.87      | 70.87      |   0.0 | 98.99
Neigh   | 0.21946    | 0.21946    | 0.21946    |   0.0 |  0.31
Comm    | 0.10824    | 0.10824    | 0.10824    |   0.0 |  0.15
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.27622    | 0.27622    | 0.27622    |   0.0 |  0.39
Other   |            | 0.1219     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51634e+06 ave 1.51634e+06 max 1.51634e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1516344
Ave neighs/atom = 379.086
Neighbor list builds = 3
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) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7054.7354   -7054.7354   -7188.0894   -7188.0894    257.98226    257.98226    175763.14    175763.14    266.00295    266.00295 
    2000   -7071.6851   -7071.6851   -7197.9512   -7197.9512    244.27038    244.27038     175771.9     175771.9    55.386861    55.386861 
Loop time of 70.7272 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.222 ns/day, 19.646 hours/ns, 14.139 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.793     | 69.793     | 69.793     |   0.0 | 98.68
Neigh   | 0.37979    | 0.37979    | 0.37979    |   0.0 |  0.54
Comm    | 0.14944    | 0.14944    | 0.14944    |   0.0 |  0.21
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.3232     | 0.3232     | 0.3232     |   0.0 |  0.46
Other   |            | 0.08197    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51809e+06 ave 1.51809e+06 max 1.51809e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1518086
Ave neighs/atom = 379.522
Neighbor list builds = 5
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) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7071.6851   -7071.6851   -7197.9512   -7197.9512    244.27038    244.27038     175771.9     175771.9    55.386861    55.386861 
    3000   -7057.2099   -7057.2099   -7190.7081   -7190.7081    258.26142    258.26142    176084.11    176084.11   -60.498136   -60.498136 
Loop time of 68.5569 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.260 ns/day, 19.044 hours/ns, 14.586 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.602     | 67.602     | 67.602     |   0.0 | 98.61
Neigh   | 0.39889    | 0.39889    | 0.39889    |   0.0 |  0.58
Comm    | 0.15859    | 0.15859    | 0.15859    |   0.0 |  0.23
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.35537    | 0.35537    | 0.35537    |   0.0 |  0.52
Other   |            | 0.04195    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51863e+06 ave 1.51863e+06 max 1.51863e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1518632
Ave neighs/atom = 379.658
Neighbor list builds = 4
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) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7057.2099   -7057.2099   -7190.7081   -7190.7081    258.26142    258.26142    176084.11    176084.11   -60.498136   -60.498136 
    4000   -7066.9126   -7066.9126   -7197.5596   -7197.5596     252.7455     252.7455    175953.31    175953.31   -77.469137   -77.469137 
Loop time of 68.9847 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.252 ns/day, 19.162 hours/ns, 14.496 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.263     | 68.263     | 68.263     |   0.0 | 98.95
Neigh   | 0.26803    | 0.26803    | 0.26803    |   0.0 |  0.39
Comm    | 0.086985   | 0.086985   | 0.086985   |   0.0 |  0.13
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.34524    | 0.34524    | 0.34524    |   0.0 |  0.50
Other   |            | 0.02179    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51847e+06 ave 1.51847e+06 max 1.51847e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1518470
Ave neighs/atom = 379.618
Neighbor list builds = 4
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) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7066.9126   -7066.9126   -7197.5596   -7197.5596     252.7455     252.7455    175953.31    175953.31   -77.469137   -77.469137 
    5000   -7063.0368   -7063.0368   -7189.3034   -7189.3034    244.27129    244.27129    175986.34    175986.34   -7.7272423   -7.7272423 
Loop time of 71.0004 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.217 ns/day, 19.722 hours/ns, 14.084 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.971     | 69.971     | 69.971     |   0.0 | 98.55
Neigh   | 0.40035    | 0.40035    | 0.40035    |   0.0 |  0.56
Comm    | 0.18732    | 0.18732    | 0.18732    |   0.0 |  0.26
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.376      | 0.376      | 0.376      |   0.0 |  0.53
Other   |            | 0.06535    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51888e+06 ave 1.51888e+06 max 1.51888e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1518878
Ave neighs/atom = 379.719
Neighbor list builds = 6
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 = 252.932549212359, Press = 24.5126427601177
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7063.0368   -7063.0368   -7189.3034   -7189.3034    244.27129    244.27129    175986.34    175986.34   -7.7272423   -7.7272423 
    6000   -7063.7116   -7063.7116   -7195.3668   -7195.3668    254.69602    254.69602    175948.28    175948.28   -31.135427   -31.135427 
Loop time of 78.1069 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.106 ns/day, 21.696 hours/ns, 12.803 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.105     | 77.105     | 77.105     |   0.0 | 98.72
Neigh   | 0.55205    | 0.55205    | 0.55205    |   0.0 |  0.71
Comm    | 0.088052   | 0.088052   | 0.088052   |   0.0 |  0.11
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34039    | 0.34039    | 0.34039    |   0.0 |  0.44
Other   |            | 0.02146    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51923e+06 ave 1.51923e+06 max 1.51923e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519232
Ave neighs/atom = 379.808
Neighbor list builds = 6
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 = 253.804086079022, Press = 4.97611855921846
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7063.7116   -7063.7116   -7195.3668   -7195.3668    254.69602    254.69602    175948.28    175948.28   -31.135427   -31.135427 
    7000   -7061.6743   -7061.6743   -7193.7378   -7193.7378     255.4858     255.4858    175747.66    175747.66    175.93918    175.93918 
Loop time of 75.2163 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.149 ns/day, 20.893 hours/ns, 13.295 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.383     | 74.383     | 74.383     |   0.0 | 98.89
Neigh   | 0.42223    | 0.42223    | 0.42223    |   0.0 |  0.56
Comm    | 0.098174   | 0.098174   | 0.098174   |   0.0 |  0.13
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.27106    | 0.27106    | 0.27106    |   0.0 |  0.36
Other   |            | 0.04182    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.5181e+06 ave 1.5181e+06 max 1.5181e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1518098
Ave neighs/atom = 379.524
Neighbor list builds = 6
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 = 253.159903775245, Press = 5.84589979323499
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.441 | 9.441 | 9.441 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7061.6743   -7061.6743   -7193.7378   -7193.7378     255.4858     255.4858    175747.66    175747.66    175.93918    175.93918 
    8000   -7062.9983   -7062.9983   -7195.8628   -7195.8628    257.03529    257.03529    175555.15    175555.15    333.53363    333.53363 
Loop time of 85.5148 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.010 ns/day, 23.754 hours/ns, 11.694 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.224     | 84.224     | 84.224     |   0.0 | 98.49
Neigh   | 0.65774    | 0.65774    | 0.65774    |   0.0 |  0.77
Comm    | 0.20983    | 0.20983    | 0.20983    |   0.0 |  0.25
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40086    | 0.40086    | 0.40086    |   0.0 |  0.47
Other   |            | 0.02184    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.52054e+06 ave 1.52054e+06 max 1.52054e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520540
Ave neighs/atom = 380.135
Neighbor list builds = 6
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 = 253.457665171513, Press = 1.96335950767971
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.441 | 9.441 | 9.441 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7062.9983   -7062.9983   -7195.8628   -7195.8628    257.03529    257.03529    175555.15    175555.15    333.53363    333.53363 
    9000   -7065.6325   -7065.6325    -7196.377    -7196.377    252.93418    252.93418    175659.28    175659.28     221.2923     221.2923 
Loop time of 85.1404 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.015 ns/day, 23.650 hours/ns, 11.745 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.876     | 83.876     | 83.876     |   0.0 | 98.52
Neigh   | 0.57198    | 0.57198    | 0.57198    |   0.0 |  0.67
Comm    | 0.25987    | 0.25987    | 0.25987    |   0.0 |  0.31
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36655    | 0.36655    | 0.36655    |   0.0 |  0.43
Other   |            | 0.06588    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51786e+06 ave 1.51786e+06 max 1.51786e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1517862
Ave neighs/atom = 379.466
Neighbor list builds = 6
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 = 253.39784634325, Press = -0.605863881273823
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.441 | 9.441 | 9.441 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7065.6325   -7065.6325    -7196.377    -7196.377    252.93418    252.93418    175659.28    175659.28     221.2923     221.2923 
   10000   -7061.3835   -7061.3835    -7194.058    -7194.058    256.66785    256.66785     175895.4     175895.4    44.902989    44.902989 
Loop time of 82.9562 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.042 ns/day, 23.043 hours/ns, 12.055 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.872     | 81.872     | 81.872     |   0.0 | 98.69
Neigh   | 0.46093    | 0.46093    | 0.46093    |   0.0 |  0.56
Comm    | 0.19031    | 0.19031    | 0.19031    |   0.0 |  0.23
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.37089    | 0.37089    | 0.37089    |   0.0 |  0.45
Other   |            | 0.06195    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51876e+06 ave 1.51876e+06 max 1.51876e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1518764
Ave neighs/atom = 379.691
Neighbor list builds = 5
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 = 253.343320234806, Press = -0.98006504115514
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.441 | 9.441 | 9.441 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7061.3835   -7061.3835    -7194.058    -7194.058    256.66785    256.66785     175895.4     175895.4    44.902989    44.902989 
   11000   -7065.2754   -7065.2754   -7195.9125   -7195.9125     252.7263     252.7263    175946.61    175946.61   -41.322482   -41.322482 
Loop time of 82.7751 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.044 ns/day, 22.993 hours/ns, 12.081 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.516     | 81.516     | 81.516     |   0.0 | 98.48
Neigh   | 0.40725    | 0.40725    | 0.40725    |   0.0 |  0.49
Comm    | 0.1886     | 0.1886     | 0.1886     |   0.0 |  0.23
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.60085    | 0.60085    | 0.60085    |   0.0 |  0.73
Other   |            | 0.06192    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51889e+06 ave 1.51889e+06 max 1.51889e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1518888
Ave neighs/atom = 379.722
Neighbor list builds = 5
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 = 253.254463548334, Press = -1.0029788362118
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.441 | 9.441 | 9.441 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7065.2754   -7065.2754   -7195.9125   -7195.9125     252.7263     252.7263    175946.61    175946.61   -41.322482   -41.322482 
   12000   -7060.9739   -7060.9739   -7192.3848   -7192.3848    254.22327    254.22327    176099.89    176099.89   -120.36398   -120.36398 
Loop time of 80.4974 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.073 ns/day, 22.360 hours/ns, 12.423 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.347     | 79.347     | 79.347     |   0.0 | 98.57
Neigh   | 0.5575     | 0.5575     | 0.5575     |   0.0 |  0.69
Comm    | 0.12904    | 0.12904    | 0.12904    |   0.0 |  0.16
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.40184    | 0.40184    | 0.40184    |   0.0 |  0.50
Other   |            | 0.06187    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51936e+06 ave 1.51936e+06 max 1.51936e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519356
Ave neighs/atom = 379.839
Neighbor list builds = 6
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 = 253.151475006662, Press = -1.4507984251094
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.441 | 9.441 | 9.441 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7060.9739   -7060.9739   -7192.3848   -7192.3848    254.22327    254.22327    176099.89    176099.89   -120.36398   -120.36398 
   13000   -7066.0696   -7066.0696   -7196.7755   -7196.7755    252.85941    252.85941    176403.89    176403.89    -470.0282    -470.0282 
Loop time of 75.5736 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.143 ns/day, 20.993 hours/ns, 13.232 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.52      | 74.52      | 74.52      |   0.0 | 98.61
Neigh   | 0.5502     | 0.5502     | 0.5502     |   0.0 |  0.73
Comm    | 0.14974    | 0.14974    | 0.14974    |   0.0 |  0.20
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.31154    | 0.31154    | 0.31154    |   0.0 |  0.41
Other   |            | 0.04174    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51567e+06 ave 1.51567e+06 max 1.51567e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1515672
Ave neighs/atom = 378.918
Neighbor list builds = 7
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 = 253.250600571541, Press = -1.57682190763684
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.441 | 9.441 | 9.441 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7066.0696   -7066.0696   -7196.7755   -7196.7755    252.85941    252.85941    176403.89    176403.89    -470.0282    -470.0282 
   14000   -7063.9627   -7063.9627   -7193.7119   -7193.7119    251.00861    251.00861    176255.96    176255.96   -298.85116   -298.85116 
Loop time of 70.4067 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.227 ns/day, 19.557 hours/ns, 14.203 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.204     | 69.204     | 69.204     |   0.0 | 98.29
Neigh   | 0.6527     | 0.6527     | 0.6527     |   0.0 |  0.93
Comm    | 0.10915    | 0.10915    | 0.10915    |   0.0 |  0.16
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39938    | 0.39938    | 0.39938    |   0.0 |  0.57
Other   |            | 0.04187    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51802e+06 ave 1.51802e+06 max 1.51802e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1518022
Ave neighs/atom = 379.505
Neighbor list builds = 7
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
175933.08146067

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0