# 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 3.6131481304764748*${_u_distance}
variable latticeconst_converted equal 3.6131481304764748*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61314813047647
Lattice spacing in x,y,z = 3.61315 3.61315 3.61315
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.1315 36.1315 36.1315)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000375032 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 Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Cu__MO_173787283511_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
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 47169.0686179046    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47169.0686179046/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47169.0686179046/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47169.0686179046/(1*1*${_u_distance})
variable      V0_metal equal 47169.0686179046/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47169.0686179046*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47169.0686179046 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 = 10.4596
  ghost atom cutoff = 10.4596
  binsize = 5.22982, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10.4596
      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   -13848.204   -13848.204    -13979.06    -13979.06       253.15       253.15    47169.069    47169.069    2963.1614    2963.1614 
    1000    -13709.15    -13709.15   -13841.773   -13841.773    256.56773    256.56773     47501.92     47501.92    1482.3535    1482.3535 
Loop time of 57.4516 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.504 ns/day, 15.959 hours/ns, 17.406 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    | 56.861     | 56.861     | 56.861     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21539    | 0.21539    | 0.21539    |   0.0 |  0.37
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.29335    | 0.29335    | 0.29335    |   0.0 |  0.51
Other   |            | 0.08201    |            |       |  0.14

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:  1.52e+06 ave 1.52e+06 max 1.52e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520000
Ave neighs/atom = 380
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) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -13709.15    -13709.15   -13841.773   -13841.773    256.56773    256.56773     47501.92     47501.92    1482.3535    1482.3535 
    2000   -13716.924   -13716.924    -13847.53    -13847.53     252.6665     252.6665    47530.987    47530.987    180.85805    180.85805 
Loop time of 57.0939 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.513 ns/day, 15.859 hours/ns, 17.515 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.592     | 56.592     | 56.592     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12531    | 0.12531    | 0.12531    |   0.0 |  0.22
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.33412    | 0.33412    | 0.33412    |   0.0 |  0.59
Other   |            | 0.042      |            |       |  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:  1.54276e+06 ave 1.54276e+06 max 1.54276e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542756
Ave neighs/atom = 385.689
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) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13716.924   -13716.924    -13847.53    -13847.53     252.6665     252.6665    47530.987    47530.987    180.85805    180.85805 
    3000   -13715.661   -13715.661   -13848.839   -13848.839    257.64133    257.64133    47546.761    47546.761   -245.81366   -245.81366 
Loop time of 58.7581 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.470 ns/day, 16.322 hours/ns, 17.019 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.242     | 58.242     | 58.242     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12691    | 0.12691    | 0.12691    |   0.0 |  0.22
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.32732    | 0.32732    | 0.32732    |   0.0 |  0.56
Other   |            | 0.06196    |            |       |  0.11

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:  1.54072e+06 ave 1.54072e+06 max 1.54072e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540718
Ave neighs/atom = 385.18
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) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13715.661   -13715.661   -13848.839   -13848.839    257.64133    257.64133    47546.761    47546.761   -245.81366   -245.81366 
    4000   -13714.253   -13714.253    -13843.58    -13843.58    250.19219    250.19219    47563.079    47563.079   -463.41691   -463.41691 
Loop time of 57.9151 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.492 ns/day, 16.088 hours/ns, 17.267 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    | 57.45      | 57.45      | 57.45      |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13986    | 0.13986    | 0.13986    |   0.0 |  0.24
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.3036     | 0.3036     | 0.3036     |   0.0 |  0.52
Other   |            | 0.02174    |            |       |  0.04

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:  1.54068e+06 ave 1.54068e+06 max 1.54068e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540682
Ave neighs/atom = 385.171
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) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13714.253   -13714.253    -13843.58    -13843.58    250.19219    250.19219    47563.079    47563.079   -463.41691   -463.41691 
    5000   -13717.559   -13717.559   -13847.836   -13847.836     252.0296     252.0296    47564.633    47564.633    -767.1722    -767.1722 
Loop time of 56.9241 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.518 ns/day, 15.812 hours/ns, 17.567 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    | 56.506     | 56.506     | 56.506     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08547    | 0.08547    | 0.08547    |   0.0 |  0.15
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.291      | 0.291      | 0.291      |   0.0 |  0.51
Other   |            | 0.04206    |            |       |  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:  1.54015e+06 ave 1.54015e+06 max 1.54015e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540148
Ave neighs/atom = 385.037
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 = 252.612834036907, Press = 331.611248976636
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13717.559   -13717.559   -13847.836   -13847.836     252.0296     252.0296    47564.633    47564.633    -767.1722    -767.1722 
    6000   -13712.505   -13712.505   -13845.675   -13845.675    257.62711    257.62711    47568.072    47568.072   -692.99331   -692.99331 
Loop time of 55.3981 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.560 ns/day, 15.388 hours/ns, 18.051 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    | 54.899     | 54.899     | 54.899     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11917    | 0.11917    | 0.11917    |   0.0 |  0.22
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.31837    | 0.31837    | 0.31837    |   0.0 |  0.57
Other   |            | 0.0619     |            |       |  0.11

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:  1.53986e+06 ave 1.53986e+06 max 1.53986e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1539858
Ave neighs/atom = 384.964
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 = 252.884669356341, Press = 63.1754667134351
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13712.505   -13712.505   -13845.675   -13845.675    257.62711    257.62711    47568.072    47568.072   -692.99331   -692.99331 
    7000   -13717.889   -13717.889   -13847.977   -13847.977    251.66349    251.66349    47508.768    47508.768     787.2574     787.2574 
Loop time of 54.3966 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.588 ns/day, 15.110 hours/ns, 18.383 timesteps/s
50.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.902     | 53.902     | 53.902     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15406    | 0.15406    | 0.15406    |   0.0 |  0.28
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.29822    | 0.29822    | 0.29822    |   0.0 |  0.55
Other   |            | 0.04191    |            |       |  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:  1.54066e+06 ave 1.54066e+06 max 1.54066e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540656
Ave neighs/atom = 385.164
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 = 252.96097104003, Press = 36.688878107925
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13717.889   -13717.889   -13847.977   -13847.977    251.66349    251.66349    47508.768    47508.768     787.2574     787.2574 
    8000   -13710.641   -13710.641   -13843.814   -13843.814    257.63389    257.63389    47504.515    47504.515    1251.0933    1251.0933 
Loop time of 50.0993 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.725 ns/day, 13.916 hours/ns, 19.960 timesteps/s
54.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.551     | 49.551     | 49.551     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15977    | 0.15977    | 0.15977    |   0.0 |  0.32
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.36681    | 0.36681    | 0.36681    |   0.0 |  0.73
Other   |            | 0.02181    |            |       |  0.04

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:  1.5415e+06 ave 1.5415e+06 max 1.5415e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541498
Ave neighs/atom = 385.375
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 = 253.26514068419, Press = 11.8428370820813
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13710.641   -13710.641   -13843.814   -13843.814    257.63389    257.63389    47504.515    47504.515    1251.0933    1251.0933 
    9000   -13717.879   -13717.879   -13846.895   -13846.895    249.59031    249.59031    47515.499    47515.499    621.54574    621.54574 
Loop time of 51.6163 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.674 ns/day, 14.338 hours/ns, 19.374 timesteps/s
53.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.052     | 51.052     | 51.052     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16518    | 0.16518    | 0.16518    |   0.0 |  0.32
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.33738    | 0.33738    | 0.33738    |   0.0 |  0.65
Other   |            | 0.06186    |            |       |  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:  1.54254e+06 ave 1.54254e+06 max 1.54254e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542536
Ave neighs/atom = 385.634
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 = 253.522087312359, Press = 4.47155094317905
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13717.879   -13717.879   -13846.895   -13846.895    249.59031    249.59031    47515.499    47515.499    621.54574    621.54574 
   10000   -13715.483   -13715.483   -13847.456   -13847.456    255.31113    255.31113    47537.591    47537.591    52.333187    52.333187 
Loop time of 50.3184 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.717 ns/day, 13.977 hours/ns, 19.873 timesteps/s
54.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.875     | 49.875     | 49.875     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14448    | 0.14448    | 0.14448    |   0.0 |  0.29
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.25681    | 0.25681    | 0.25681    |   0.0 |  0.51
Other   |            | 0.04173    |            |       |  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:  1.54255e+06 ave 1.54255e+06 max 1.54255e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542550
Ave neighs/atom = 385.637
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 = 253.411410726036, Press = 1.85389193535478
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13715.483   -13715.483   -13847.456   -13847.456    255.31113    255.31113    47537.591    47537.591    52.333187    52.333187 
   11000   -13719.329   -13719.329   -13849.288   -13849.288    251.41295    251.41295    47542.778    47542.778   -255.39631   -255.39631 
Loop time of 49.751 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.737 ns/day, 13.820 hours/ns, 20.100 timesteps/s
55.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.365     | 49.365     | 49.365     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14538    | 0.14538    | 0.14538    |   0.0 |  0.29
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.21843    | 0.21843    | 0.21843    |   0.0 |  0.44
Other   |            | 0.02181    |            |       |  0.04

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:  1.54102e+06 ave 1.54102e+06 max 1.54102e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541022
Ave neighs/atom = 385.255
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 = 253.117395335148, Press = 0.58523296020709
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13719.329   -13719.329   -13849.288   -13849.288    251.41295    251.41295    47542.778    47542.778   -255.39631   -255.39631 
   12000   -13712.444   -13712.444   -13843.885   -13843.885    254.28024    254.28024     47582.95     47582.95    -984.5944    -984.5944 
Loop time of 47.4692 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.820 ns/day, 13.186 hours/ns, 21.066 timesteps/s
57.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.024     | 47.024     | 47.024     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064859   | 0.064859   | 0.064859   |   0.0 |  0.14
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.31806    | 0.31806    | 0.31806    |   0.0 |  0.67
Other   |            | 0.06182    |            |       |  0.13

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:  1.5406e+06 ave 1.5406e+06 max 1.5406e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540602
Ave neighs/atom = 385.151
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
47540.2263112561

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0