# 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 4.080054295063022*${_u_distance}
variable latticeconst_converted equal 4.080054295063022*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08005429506302
Lattice spacing in x,y,z = 4.08005 4.08005 4.08005
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.8005 40.8005 40.8005)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000344038 secs

variable mass_converted equal 196.96655*${_u_mass}
variable mass_converted equal 196.96655*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouJohnsonWadley_2004_Au__MO_468407568810_005
pair_coeff    * * Au
mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67920.0234880943    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67920.0234880943/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67920.0234880943/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67920.0234880943/(1*1*${_u_distance})
variable      V0_metal equal 67920.0234880943/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67920.0234880943*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67920.0234880943 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 = 8.45113
  ghost atom cutoff = 8.45113
  binsize = 4.22557, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.45113
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15568.488   -15568.488   -15720.021   -15720.021       293.15       293.15    67920.023    67920.023    2395.1026    2395.1026 
    1000   -15396.268   -15396.268   -15550.171   -15550.171    297.73688    297.73688    69103.346    69103.346   -2133.4804   -2133.4804 
Loop time of 23.6571 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.652 ns/day, 6.571 hours/ns, 42.271 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.131     | 23.131     | 23.131     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092912   | 0.092912   | 0.092912   |   0.0 |  0.39
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.37179    | 0.37179    | 0.37179    |   0.0 |  1.57
Other   |            | 0.06151    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15396.268   -15396.268   -15550.171   -15550.171    297.73688    297.73688    69103.346    69103.346   -2133.4804   -2133.4804 
    2000    -15419.09    -15419.09   -15567.185   -15567.185    286.49995    286.49995     68881.82     68881.82    726.94252    726.94252 
Loop time of 23.4898 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.678 ns/day, 6.525 hours/ns, 42.572 timesteps/s
51.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.155     | 23.155     | 23.155     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073129   | 0.073129   | 0.073129   |   0.0 |  0.31
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.24038    | 0.24038    | 0.24038    |   0.0 |  1.02
Other   |            | 0.02106    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8164 ave 8164 max 8164 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:  564496 ave 564496 max 564496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564496
Ave neighs/atom = 141.124
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -15419.09    -15419.09   -15567.185   -15567.185    286.49995    286.49995     68881.82     68881.82    726.94252    726.94252 
    3000   -15407.374   -15407.374   -15562.743   -15562.743    300.57034    300.57034    68917.407    68917.407    518.28786    518.28786 
Loop time of 23.0298 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.752 ns/day, 6.397 hours/ns, 43.422 timesteps/s
52.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.564     | 22.564     | 22.564     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13345    | 0.13345    | 0.13345    |   0.0 |  0.58
Output  | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 |   0.0 |  0.00
Modify  | 0.31132    | 0.31132    | 0.31132    |   0.0 |  1.35
Other   |            | 0.02107    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8166 ave 8166 max 8166 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:  564786 ave 564786 max 564786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564786
Ave neighs/atom = 141.196
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -15407.374   -15407.374   -15562.743   -15562.743    300.57034    300.57034    68917.407    68917.407    518.28786    518.28786 
    4000   -15416.861   -15416.861   -15563.867   -15563.867    284.39331    284.39331    68948.506    68948.506   -451.84708   -451.84708 
Loop time of 24.0468 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.593 ns/day, 6.680 hours/ns, 41.586 timesteps/s
51.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.455     | 23.455     | 23.455     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1559     | 0.1559     | 0.1559     |   0.0 |  0.65
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.39426    | 0.39426    | 0.39426    |   0.0 |  1.64
Other   |            | 0.04159    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8176 ave 8176 max 8176 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:  564402 ave 564402 max 564402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564402
Ave neighs/atom = 141.101
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -15416.861   -15416.861   -15563.867   -15563.867    284.39331    284.39331    68948.506    68948.506   -451.84708   -451.84708 
    5000   -15412.675   -15412.675   -15563.686   -15563.686    292.14074    292.14074    68942.372    68942.372    -199.5244    -199.5244 
Loop time of 20.8603 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.142 ns/day, 5.795 hours/ns, 47.938 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    | 20.466     | 20.466     | 20.466     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1334     | 0.1334     | 0.1334     |   0.0 |  0.64
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.21996    | 0.21996    | 0.21996    |   0.0 |  1.05
Other   |            | 0.04108    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8179 ave 8179 max 8179 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:  564162 ave 564162 max 564162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564162
Ave neighs/atom = 141.041
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 = 287.091126511759, Press = -167.141094070608
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -15412.675   -15412.675   -15563.686   -15563.686    292.14074    292.14074    68942.372    68942.372    -199.5244    -199.5244 
    6000   -15414.514   -15414.514    -15567.18    -15567.18    295.34358    295.34358    68888.187    68888.187    615.15366    615.15366 
Loop time of 21.2525 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.065 ns/day, 5.903 hours/ns, 47.053 timesteps/s
57.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.852     | 20.852     | 20.852     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093372   | 0.093372   | 0.093372   |   0.0 |  0.44
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28603    | 0.28603    | 0.28603    |   0.0 |  1.35
Other   |            | 0.0214     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8151 ave 8151 max 8151 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:  564456 ave 564456 max 564456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564456
Ave neighs/atom = 141.114
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 = 293.335807494839, Press = -21.7076883647489
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -15414.514   -15414.514    -15567.18    -15567.18    295.34358    295.34358    68888.187    68888.187    615.15366    615.15366 
    7000   -15408.339   -15408.339   -15561.833   -15561.833    296.94395    296.94395    68912.025    68912.025    732.40657    732.40657 
Loop time of 20.5531 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.204 ns/day, 5.709 hours/ns, 48.654 timesteps/s
59.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.083     | 20.083     | 20.083     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14333    | 0.14333    | 0.14333    |   0.0 |  0.70
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28566    | 0.28566    | 0.28566    |   0.0 |  1.39
Other   |            | 0.04147    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8190 ave 8190 max 8190 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:  564258 ave 564258 max 564258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564258
Ave neighs/atom = 141.065
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 = 293.044305131052, Press = 18.1789316869002
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -15408.339   -15408.339   -15561.833   -15561.833    296.94395    296.94395    68912.025    68912.025    732.40657    732.40657 
    8000   -15414.137   -15414.137   -15564.714   -15564.714    291.30307    291.30307    68978.546    68978.546   -1280.3513   -1280.3513 
Loop time of 18.611 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.642 ns/day, 5.170 hours/ns, 53.732 timesteps/s
65.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.19      | 18.19      | 18.19      |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11607    | 0.11607    | 0.11607    |   0.0 |  0.62
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28404    | 0.28404    | 0.28404    |   0.0 |  1.53
Other   |            | 0.02126    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8174 ave 8174 max 8174 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:  564488 ave 564488 max 564488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564488
Ave neighs/atom = 141.122
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 = 293.133696091883, Press = -1.19726893927953
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -15414.137   -15414.137   -15564.714   -15564.714    291.30307    291.30307    68978.546    68978.546   -1280.3513   -1280.3513 
    9000   -15411.194   -15411.194   -15560.988   -15560.988    289.78595    289.78595    68935.893    68935.893    254.17713    254.17713 
Loop time of 21.3233 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.052 ns/day, 5.923 hours/ns, 46.897 timesteps/s
56.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.876     | 20.876     | 20.876     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13712    | 0.13712    | 0.13712    |   0.0 |  0.64
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.28851    | 0.28851    | 0.28851    |   0.0 |  1.35
Other   |            | 0.02129    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8167 ave 8167 max 8167 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:  564258 ave 564258 max 564258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564258
Ave neighs/atom = 141.065
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 = 293.45032623694, Press = -8.56833209186201
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -15411.194   -15411.194   -15560.988   -15560.988    289.78595    289.78595    68935.893    68935.893    254.17713    254.17713 
   10000   -15412.979   -15412.979   -15564.751   -15564.751    293.61143    293.61143    68954.277    68954.277   -661.13459   -661.13459 
Loop time of 18.2317 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.739 ns/day, 5.064 hours/ns, 54.849 timesteps/s
65.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.836     | 17.836     | 17.836     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07296    | 0.07296    | 0.07296    |   0.0 |  0.40
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.28178    | 0.28178    | 0.28178    |   0.0 |  1.55
Other   |            | 0.04077    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8175 ave 8175 max 8175 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:  564528 ave 564528 max 564528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564528
Ave neighs/atom = 141.132
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 = 293.440588861153, Press = 0.488136654819735
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15412.979   -15412.979   -15564.751   -15564.751    293.61143    293.61143    68954.277    68954.277   -661.13459   -661.13459 
   11000   -15411.413   -15411.413   -15562.256   -15562.256    291.81733    291.81733    68974.425    68974.425   -830.78727   -830.78727 
Loop time of 20.5288 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.209 ns/day, 5.702 hours/ns, 48.712 timesteps/s
58.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.121     | 20.121     | 20.121     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093182   | 0.093182   | 0.093182   |   0.0 |  0.45
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26394    | 0.26394    | 0.26394    |   0.0 |  1.29
Other   |            | 0.05114    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8179 ave 8179 max 8179 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:  564188 ave 564188 max 564188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564188
Ave neighs/atom = 141.047
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 = 293.481326866925, Press = -1.92512253230333
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15411.413   -15411.413   -15562.256   -15562.256    291.81733    291.81733    68974.425    68974.425   -830.78727   -830.78727 
   12000   -15418.042   -15418.042   -15566.663   -15566.663    287.51789    287.51789    68884.829    68884.829    689.63898    689.63898 
Loop time of 27.2536 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.170 ns/day, 7.570 hours/ns, 36.692 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.699     | 26.699     | 26.699     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17792    | 0.17792    | 0.17792    |   0.0 |  0.65
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.352      | 0.352      | 0.352      |   0.0 |  1.29
Other   |            | 0.02436    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8179 ave 8179 max 8179 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:  564278 ave 564278 max 564278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564278
Ave neighs/atom = 141.07
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 = 293.430399568201, Press = -1.22418521071597
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -15418.042   -15418.042   -15566.663   -15566.663    287.51789    287.51789    68884.829    68884.829    689.63898    689.63898 
   13000   -15414.801   -15414.801   -15567.611   -15567.611    295.62279    295.62279    68891.131    68891.131    493.48844    493.48844 
Loop time of 26.0227 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.320 ns/day, 7.229 hours/ns, 38.428 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.586     | 25.586     | 25.586     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072376   | 0.072376   | 0.072376   |   0.0 |  0.28
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.34342    | 0.34342    | 0.34342    |   0.0 |  1.32
Other   |            | 0.02099    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8181 ave 8181 max 8181 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:  564652 ave 564652 max 564652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564652
Ave neighs/atom = 141.163
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
68932.852738324

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0