# 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 4.949355715513235*${_u_distance}
variable latticeconst_converted equal 4.949355715513235*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.94935571551324
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 = 0.000363827 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_ZhouWadleyJohnson_2001NISTretabulation_Pb__MO_988703794028_000
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 121240.021422094    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121240.021422094/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121240.021422094/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 121240.021422094/(1*1*${_u_distance})
variable      V0_metal equal 121240.021422094/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 121240.021422094*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 121240.021422094 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   -7928.4598   -7928.4598   -8079.9924   -8079.9924       293.15       293.15    121240.02    121240.02     1335.207     1335.207 
    1000   -7742.6831   -7742.6831   -7904.7854   -7904.7854    313.59803    313.59803    125276.73    125276.73     506.7665     506.7665 
Loop time of 19.4537 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.441 ns/day, 5.404 hours/ns, 51.404 timesteps/s
64.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.044     | 19.044     | 19.044     |   0.0 | 97.89
Neigh   | 0.066178   | 0.066178   | 0.066178   |   0.0 |  0.34
Comm    | 0.084021   | 0.084021   | 0.084021   |   0.0 |  0.43
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.23966    | 0.23966    | 0.23966    |   0.0 |  1.23
Other   |            | 0.02001    |            |       |  0.10

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   -7742.6831   -7742.6831   -7904.7854   -7904.7854    313.59803    313.59803    125276.73    125276.73     506.7665     506.7665 
    2000   -7756.1291   -7756.1291   -7911.9799   -7911.9799    301.50385    301.50385    125216.63    125216.63    83.411614    83.411614 
Loop time of 19.962 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.328 ns/day, 5.545 hours/ns, 50.095 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    | 19.594     | 19.594     | 19.594     |   0.0 | 98.15
Neigh   | 0.081865   | 0.081865   | 0.081865   |   0.0 |  0.41
Comm    | 0.065213   | 0.065213   | 0.065213   |   0.0 |  0.33
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.20122    | 0.20122    | 0.20122    |   0.0 |  1.01
Other   |            | 0.02018    |            |       |  0.10

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   -7756.1291   -7756.1291   -7911.9799   -7911.9799    301.50385    301.50385    125216.63    125216.63    83.411614    83.411614 
    3000   -7759.1995   -7759.1995   -7909.7539   -7909.7539    291.25764    291.25764    125353.68    125353.68    -198.1209    -198.1209 
Loop time of 18.8867 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.575 ns/day, 5.246 hours/ns, 52.947 timesteps/s
67.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.516     | 18.516     | 18.516     |   0.0 | 98.04
Neigh   | 0.087259   | 0.087259   | 0.087259   |   0.0 |  0.46
Comm    | 0.064934   | 0.064934   | 0.064934   |   0.0 |  0.34
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.19886    | 0.19886    | 0.19886    |   0.0 |  1.05
Other   |            | 0.01994    |            |       |  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   -7759.1995   -7759.1995   -7909.7539   -7909.7539    291.25764    291.25764    125353.68    125353.68    -198.1209    -198.1209 
    4000   -7763.4779   -7763.4779   -7913.7441   -7913.7441    290.70002    290.70002    125229.86    125229.86   -126.69245   -126.69245 
Loop time of 21.2679 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.062 ns/day, 5.908 hours/ns, 47.019 timesteps/s
60.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.817     | 20.817     | 20.817     |   0.0 | 97.88
Neigh   | 0.12575    | 0.12575    | 0.12575    |   0.0 |  0.59
Comm    | 0.085443   | 0.085443   | 0.085443   |   0.0 |  0.40
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.19943    | 0.19943    | 0.19943    |   0.0 |  0.94
Other   |            | 0.03993    |            |       |  0.19

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:  535860 ave 535860 max 535860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535860
Ave neighs/atom = 133.965
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   -7763.4779   -7763.4779   -7913.7441   -7913.7441    290.70002    290.70002    125229.86    125229.86   -126.69245   -126.69245 
    5000   -7768.7635   -7768.7635   -7917.6633   -7917.6633    288.05683    288.05683    125150.63    125150.63   -134.74619   -134.74619 
Loop time of 25.1493 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.435 ns/day, 6.986 hours/ns, 39.763 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.683     | 24.683     | 24.683     |   0.0 | 98.14
Neigh   | 0.084818   | 0.084818   | 0.084818   |   0.0 |  0.34
Comm    | 0.063593   | 0.063593   | 0.063593   |   0.0 |  0.25
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.29859    | 0.29859    | 0.29859    |   0.0 |  1.19
Other   |            | 0.0197     |            |       |  0.08

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:  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 = 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 = 289.255382517384, Press = 52.4299430069937
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   -7768.7635   -7768.7635   -7917.6633   -7917.6633    288.05683    288.05683    125150.63    125150.63   -134.74619   -134.74619 
    6000   -7758.8909   -7758.8909   -7912.9378   -7912.9378     298.0142     298.0142    125455.32    125455.32   -766.50786   -766.50786 
Loop time of 25.3248 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.412 ns/day, 7.035 hours/ns, 39.487 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    | 24.713     | 24.713     | 24.713     |   0.0 | 97.59
Neigh   | 0.14389    | 0.14389    | 0.14389    |   0.0 |  0.57
Comm    | 0.12431    | 0.12431    | 0.12431    |   0.0 |  0.49
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28334    | 0.28334    | 0.28334    |   0.0 |  1.12
Other   |            | 0.05988    |            |       |  0.24

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:  535288 ave 535288 max 535288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535288
Ave neighs/atom = 133.822
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 = 292.283759458056, Press = -16.7111668572304
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   -7758.8909   -7758.8909   -7912.9378   -7912.9378     298.0142     298.0142    125455.32    125455.32   -766.50786   -766.50786 
    7000   -7763.3104   -7763.3104   -7916.3683   -7916.3683     296.1009     296.1009    125306.43    125306.43   -569.07436   -569.07436 
Loop time of 25.3207 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.412 ns/day, 7.034 hours/ns, 39.493 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    | 24.767     | 24.767     | 24.767     |   0.0 | 97.81
Neigh   | 0.14469    | 0.14469    | 0.14469    |   0.0 |  0.57
Comm    | 0.084904   | 0.084904   | 0.084904   |   0.0 |  0.34
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.28397    | 0.28397    | 0.28397    |   0.0 |  1.12
Other   |            | 0.03986    |            |       |  0.16

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:  536220 ave 536220 max 536220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536220
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 = 292.898113895877, Press = -3.48317561004786
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   -7763.3104   -7763.3104   -7916.3683   -7916.3683     296.1009     296.1009    125306.43    125306.43   -569.07436   -569.07436 
    8000   -7768.1791   -7768.1791   -7917.8607   -7917.8607    289.56912    289.56912    125104.74    125104.74   -4.6234645   -4.6234645 
Loop time of 25.4378 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.397 ns/day, 7.066 hours/ns, 39.312 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    | 24.842     | 24.842     | 24.842     |   0.0 | 97.66
Neigh   | 0.14746    | 0.14746    | 0.14746    |   0.0 |  0.58
Comm    | 0.06371    | 0.06371    | 0.06371    |   0.0 |  0.25
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.34463    | 0.34463    | 0.34463    |   0.0 |  1.35
Other   |            | 0.03989    |            |       |  0.16

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:  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 = 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 = 292.974878510046, Press = 2.33323240009442
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   -7768.1791   -7768.1791   -7917.8607   -7917.8607    289.56912    289.56912    125104.74    125104.74   -4.6234645   -4.6234645 
    9000   -7764.7366   -7764.7366   -7918.6942   -7918.6942    297.84145    297.84145    124981.65    124981.65    393.65845    393.65845 
Loop time of 25.2693 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.419 ns/day, 7.019 hours/ns, 39.574 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    | 24.744     | 24.744     | 24.744     |   0.0 | 97.92
Neigh   | 0.099203   | 0.099203   | 0.099203   |   0.0 |  0.39
Comm    | 0.083477   | 0.083477   | 0.083477   |   0.0 |  0.33
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.30296    | 0.30296    | 0.30296    |   0.0 |  1.20
Other   |            | 0.03969    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6232 ave 6232 max 6232 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:  536152 ave 536152 max 536152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536152
Ave neighs/atom = 134.038
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 = 293.06357834668, Press = -0.773938667269674
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   -7764.7366   -7764.7366   -7918.6942   -7918.6942    297.84145    297.84145    124981.65    124981.65    393.65845    393.65845 
   10000   -7759.3309   -7759.3309   -7909.5639   -7909.5639    290.63595    290.63595    125316.97    125316.97   -96.869671   -96.869671 
Loop time of 25.1396 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.437 ns/day, 6.983 hours/ns, 39.778 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    | 24.628     | 24.628     | 24.628     |   0.0 | 97.97
Neigh   | 0.14782    | 0.14782    | 0.14782    |   0.0 |  0.59
Comm    | 0.043286   | 0.043286   | 0.043286   |   0.0 |  0.17
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.30091    | 0.30091    | 0.30091    |   0.0 |  1.20
Other   |            | 0.01947    |            |       |  0.08

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:  535032 ave 535032 max 535032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535032
Ave neighs/atom = 133.758
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 = 292.996923949501, Press = -1.75397306035978
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   -7759.3309   -7759.3309   -7909.5639   -7909.5639    290.63595    290.63595    125316.97    125316.97   -96.869671   -96.869671 
   11000    -7766.524    -7766.524   -7915.2343   -7915.2343    287.69012    287.69012    125212.92    125212.92   -170.16724   -170.16724 
Loop time of 25.3843 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.404 ns/day, 7.051 hours/ns, 39.394 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    | 24.833     | 24.833     | 24.833     |   0.0 | 97.83
Neigh   | 0.10503    | 0.10503    | 0.10503    |   0.0 |  0.41
Comm    | 0.11382    | 0.11382    | 0.11382    |   0.0 |  0.45
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.25285    | 0.25285    | 0.25285    |   0.0 |  1.00
Other   |            | 0.07985    |            |       |  0.31

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:  535964 ave 535964 max 535964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535964
Ave neighs/atom = 133.991
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
125160.370777469

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0