# 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 4.949355554580694*${_u_distance}
variable latticeconst_converted equal 4.949355554580694*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.94935555458069
Lattice spacing in x,y,z = 4.94936 4.94936 4.94936
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (49.4936 49.4936 49.4936)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000353098 secs

variable mass_converted equal 207.2*${_u_mass}
variable mass_converted equal 207.2*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouJohnsonWadley_2004_Pb__MO_116920074573_005
pair_coeff    * * Pb
mass          1 ${mass_converted}
mass          1 207.2

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 121240.009595424    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121240.009595424/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121240.009595424/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 121240.009595424/(1*1*${_u_distance})
variable      V0_metal equal 121240.009595424/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 121240.009595424*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 121240.009595424 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 9.82562
  ghost atom cutoff = 9.82562
  binsize = 4.91281, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9.82562
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7928.4597   -7928.4597   -8079.9922   -8079.9922       293.15       293.15    121240.01    121240.01    1335.8935    1335.8935 
    1000    -7742.683    -7742.683   -7904.7857   -7904.7857    313.59859    313.59859    125276.73    125276.73    506.75346    506.75346 
Loop time of 24.4438 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.535 ns/day, 6.790 hours/ns, 40.910 timesteps/s
52.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.903     | 23.903     | 23.903     |   0.0 | 97.79
Neigh   | 0.10526    | 0.10526    | 0.10526    |   0.0 |  0.43
Comm    | 0.11436    | 0.11436    | 0.11436    |   0.0 |  0.47
Output  | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 |   0.0 |  0.00
Modify  | 0.30119    | 0.30119    | 0.30119    |   0.0 |  1.23
Other   |            | 0.02034    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6266 ave 6266 max 6266 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:  535608 ave 535608 max 535608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535608
Ave neighs/atom = 133.902
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) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -7742.683    -7742.683   -7904.7857   -7904.7857    313.59859    313.59859    125276.73    125276.73    506.75346    506.75346 
    2000   -7756.1294   -7756.1294   -7911.9801   -7911.9801    301.50379    301.50379     125216.6     125216.6    83.496274    83.496274 
Loop time of 23.1274 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.736 ns/day, 6.424 hours/ns, 43.239 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    | 22.523     | 22.523     | 22.523     |   0.0 | 97.39
Neigh   | 0.14649    | 0.14649    | 0.14649    |   0.0 |  0.63
Comm    | 0.13515    | 0.13515    | 0.13515    |   0.0 |  0.58
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.26209    | 0.26209    | 0.26209    |   0.0 |  1.13
Other   |            | 0.0602     |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6216 ave 6216 max 6216 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:  535812 ave 535812 max 535812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535812
Ave neighs/atom = 133.953
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) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7756.1294   -7756.1294   -7911.9801   -7911.9801    301.50379    301.50379     125216.6     125216.6    83.496274    83.496274 
    3000   -7759.2001   -7759.2001   -7909.7541   -7909.7541    291.25703    291.25703    125353.66    125353.66    -198.0984    -198.0984 
Loop time of 19.3168 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.473 ns/day, 5.366 hours/ns, 51.768 timesteps/s
66.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.935     | 18.935     | 18.935     |   0.0 | 98.02
Neigh   | 0.077372   | 0.077372   | 0.077372   |   0.0 |  0.40
Comm    | 0.064733   | 0.064733   | 0.064733   |   0.0 |  0.34
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.21971    | 0.21971    | 0.21971    |   0.0 |  1.14
Other   |            | 0.0203     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6250 ave 6250 max 6250 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:  535346 ave 535346 max 535346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535346
Ave neighs/atom = 133.837
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) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7759.2001   -7759.2001   -7909.7541   -7909.7541    291.25703    291.25703    125353.66    125353.66    -198.0984    -198.0984 
    4000   -7763.4782   -7763.4782   -7913.7446   -7913.7446    290.70063    290.70063    125229.82    125229.82   -126.57814   -126.57814 
Loop time of 19.6229 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.403 ns/day, 5.451 hours/ns, 50.961 timesteps/s
64.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.146     | 19.146     | 19.146     |   0.0 | 97.57
Neigh   | 0.091216   | 0.091216   | 0.091216   |   0.0 |  0.46
Comm    | 0.084733   | 0.084733   | 0.084733   |   0.0 |  0.43
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.28063    | 0.28063    | 0.28063    |   0.0 |  1.43
Other   |            | 0.02034    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6254 ave 6254 max 6254 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:  535858 ave 535858 max 535858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535858
Ave neighs/atom = 133.964
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) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7763.4782   -7763.4782   -7913.7446   -7913.7446    290.70063    290.70063    125229.82    125229.82   -126.57814   -126.57814 
    5000    -7768.764    -7768.764   -7917.6633   -7917.6633    288.05589    288.05589    125150.61    125150.61   -134.72369   -134.72369 
Loop time of 20.2916 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.258 ns/day, 5.637 hours/ns, 49.282 timesteps/s
63.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.863     | 19.863     | 19.863     |   0.0 | 97.89
Neigh   | 0.11252    | 0.11252    | 0.11252    |   0.0 |  0.55
Comm    | 0.04433    | 0.04433    | 0.04433    |   0.0 |  0.22
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.25097    | 0.25097    | 0.25097    |   0.0 |  1.24
Other   |            | 0.02031    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6186 ave 6186 max 6186 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:  536458 ave 536458 max 536458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536458
Ave neighs/atom = 134.114
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 = 289.256158540916, Press = 52.457988603739
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -7768.764    -7768.764   -7917.6633   -7917.6633    288.05589    288.05589    125150.61    125150.61   -134.72369   -134.72369 
    6000   -7758.8901   -7758.8901   -7912.9374   -7912.9374    298.01485    298.01485    125455.28    125455.28   -766.39754   -766.39754 
Loop time of 20.4869 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.217 ns/day, 5.691 hours/ns, 48.812 timesteps/s
62.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.95      | 19.95      | 19.95      |   0.0 | 97.38
Neigh   | 0.1069     | 0.1069     | 0.1069     |   0.0 |  0.52
Comm    | 0.064621   | 0.064621   | 0.064621   |   0.0 |  0.32
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32518    | 0.32518    | 0.32518    |   0.0 |  1.59
Other   |            | 0.0402     |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6272 ave 6272 max 6272 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:  535280 ave 535280 max 535280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535280
Ave neighs/atom = 133.82
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 = 292.283876803826, Press = -16.7123219062881
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7758.8901   -7758.8901   -7912.9374   -7912.9374    298.01485    298.01485    125455.28    125455.28   -766.39754   -766.39754 
    7000    -7763.311    -7763.311    -7916.369    -7916.369    296.10114    296.10114    125306.38    125306.38   -568.98486   -568.98486 
Loop time of 19.5346 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.423 ns/day, 5.426 hours/ns, 51.191 timesteps/s
65.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.036     | 19.036     | 19.036     |   0.0 | 97.45
Neigh   | 0.099819   | 0.099819   | 0.099819   |   0.0 |  0.51
Comm    | 0.079167   | 0.079167   | 0.079167   |   0.0 |  0.41
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.29929    | 0.29929    | 0.29929    |   0.0 |  1.53
Other   |            | 0.02027    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6224 ave 6224 max 6224 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:  536222 ave 536222 max 536222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536222
Ave neighs/atom = 134.055
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 = 292.898299254532, Press = -3.48286085505414
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -7763.311    -7763.311    -7916.369    -7916.369    296.10114    296.10114    125306.38    125306.38   -568.98486   -568.98486 
    8000   -7768.1732   -7768.1732   -7917.8578   -7917.8578    289.57496    289.57496    125104.82    125104.82   -4.5757357   -4.5757357 
Loop time of 19.8354 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.356 ns/day, 5.510 hours/ns, 50.415 timesteps/s
64.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.355     | 19.355     | 19.355     |   0.0 | 97.58
Neigh   | 0.10675    | 0.10675    | 0.10675    |   0.0 |  0.54
Comm    | 0.064848   | 0.064848   | 0.064848   |   0.0 |  0.33
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.24807    | 0.24807    | 0.24807    |   0.0 |  1.25
Other   |            | 0.06051    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6204 ave 6204 max 6204 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:  536456 ave 536456 max 536456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536456
Ave neighs/atom = 134.114
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 = 292.974908333533, Press = 2.33461356365967
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7768.1732   -7768.1732   -7917.8578   -7917.8578    289.57496    289.57496    125104.82    125104.82   -4.5757357   -4.5757357 
    9000   -7764.7314   -7764.7314   -7918.6855   -7918.6855    297.83461    297.83461    124981.75    124981.75    393.90308    393.90308 
Loop time of 20.0247 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.315 ns/day, 5.562 hours/ns, 49.938 timesteps/s
63.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.604     | 19.604     | 19.604     |   0.0 | 97.90
Neigh   | 0.071159   | 0.071159   | 0.071159   |   0.0 |  0.36
Comm    | 0.054198   | 0.054198   | 0.054198   |   0.0 |  0.27
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.24496    | 0.24496    | 0.24496    |   0.0 |  1.22
Other   |            | 0.0504     |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6236 ave 6236 max 6236 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:  536156 ave 536156 max 536156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536156
Ave neighs/atom = 134.039
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 = 293.064837865728, Press = -0.776985330084781
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7764.7314   -7764.7314   -7918.6855   -7918.6855    297.83461    297.83461    124981.75    124981.75    393.90308    393.90308 
   10000   -7759.3292   -7759.3292   -7909.5618   -7909.5618    290.63521    290.63521    125316.98    125316.98   -96.743085   -96.743085 
Loop time of 19.4333 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.446 ns/day, 5.398 hours/ns, 51.458 timesteps/s
65.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.937     | 18.937     | 18.937     |   0.0 | 97.45
Neigh   | 0.10539    | 0.10539    | 0.10539    |   0.0 |  0.54
Comm    | 0.044407   | 0.044407   | 0.044407   |   0.0 |  0.23
Output  | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 |   0.0 |  0.00
Modify  | 0.30608    | 0.30608    | 0.30608    |   0.0 |  1.58
Other   |            | 0.04012    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6206 ave 6206 max 6206 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:  535028 ave 535028 max 535028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535028
Ave neighs/atom = 133.757
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 = 292.997931953733, Press = -1.75426268300582
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7759.3292   -7759.3292   -7909.5618   -7909.5618    290.63521    290.63521    125316.98    125316.98   -96.743085   -96.743085 
   11000   -7766.5166   -7766.5166   -7915.2377   -7915.2377     287.7112     287.7112    125212.74    125212.74   -169.76324   -169.76324 
Loop time of 20.6998 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.174 ns/day, 5.750 hours/ns, 48.310 timesteps/s
61.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.243     | 20.243     | 20.243     |   0.0 | 97.79
Neigh   | 0.087335   | 0.087335   | 0.087335   |   0.0 |  0.42
Comm    | 0.064558   | 0.064558   | 0.064558   |   0.0 |  0.31
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.26514    | 0.26514    | 0.26514    |   0.0 |  1.28
Other   |            | 0.04016    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6229 ave 6229 max 6229 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:  535990 ave 535990 max 535990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535990
Ave neighs/atom = 133.998
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"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
125160.391567523

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0