# 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 3.639085099101067*${_u_distance}
variable latticeconst_converted equal 3.639085099101067*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.63908509910107
Lattice spacing in x,y,z = 3.63909 3.63909 3.63909
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.3909 36.3909 36.3909)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000373125 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 EAM_Dynamo_MendelevSordeletKramer_2007_CuZr__MO_120596890176_005
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 48192.1869268995    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48192.1869268995/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48192.1869268995/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 48192.1869268995/(1*1*${_u_distance})
variable      V0_metal equal 48192.1869268995/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 48192.1869268995*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 48192.1869268995 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 9.6
  ghost atom cutoff = 9.6
  binsize = 4.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.671 | 8.671 | 8.671 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -12991.271   -12991.271   -13132.465   -13132.465       273.15       273.15    48192.187    48192.187     3129.419     3129.419 
    1000   -12840.245   -12840.245   -12984.973   -12984.973    279.98606    279.98606    48589.751    48589.751     1207.192     1207.192 
Loop time of 72.0469 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.199 ns/day, 20.013 hours/ns, 13.880 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.325     | 71.325     | 71.325     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1506     | 0.1506     | 0.1506     |   0.0 |  0.21
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.48754    | 0.48754    | 0.48754    |   0.0 |  0.68
Other   |            | 0.08371    |            |       |  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:  1.28e+06 ave 1.28e+06 max 1.28e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1280000
Ave neighs/atom = 320
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) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -12840.245   -12840.245   -12984.973   -12984.973    279.98606    279.98606    48589.751    48589.751     1207.192     1207.192 
    2000   -12851.339   -12851.339   -12985.979   -12985.979    260.47006    260.47006    48647.438    48647.438   -973.36657   -973.36657 
Loop time of 80.6692 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.071 ns/day, 22.408 hours/ns, 12.396 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.893     | 79.893     | 79.893     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20095    | 0.20095    | 0.20095    |   0.0 |  0.25
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.47914    | 0.47914    | 0.47914    |   0.0 |  0.59
Other   |            | 0.09598    |            |       |  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:  1.27911e+06 ave 1.27911e+06 max 1.27911e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279112
Ave neighs/atom = 319.778
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) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -12851.339   -12851.339   -12985.979   -12985.979    260.47006    260.47006    48647.438    48647.438   -973.36657   -973.36657 
    3000   -12846.348   -12846.348    -12982.39    -12982.39    263.18311    263.18311    48598.335    48598.335     722.2211     722.2211 
Loop time of 84.2468 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.026 ns/day, 23.402 hours/ns, 11.870 timesteps/s
34.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.426     | 83.426     | 83.426     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24922    | 0.24922    | 0.24922    |   0.0 |  0.30
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.50787    | 0.50787    | 0.50787    |   0.0 |  0.60
Other   |            | 0.06343    |            |       |  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:  1.27906e+06 ave 1.27906e+06 max 1.27906e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279064
Ave neighs/atom = 319.766
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) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -12846.348   -12846.348    -12982.39    -12982.39    263.18311    263.18311    48598.335    48598.335     722.2211     722.2211 
    4000   -12848.092   -12848.092   -12994.893   -12994.893    283.99632    283.99632    48585.367    48585.367    427.29587    427.29587 
Loop time of 84.5387 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.022 ns/day, 23.483 hours/ns, 11.829 timesteps/s
34.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.715     | 83.715     | 83.715     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27315    | 0.27315    | 0.27315    |   0.0 |  0.32
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.46732    | 0.46732    | 0.46732    |   0.0 |  0.55
Other   |            | 0.08363    |            |       |  0.10

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:  1.27898e+06 ave 1.27898e+06 max 1.27898e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278982
Ave neighs/atom = 319.745
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) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -12848.092   -12848.092   -12994.893   -12994.893    283.99632    283.99632    48585.367    48585.367    427.29587    427.29587 
    5000   -12849.247   -12849.247   -12993.767   -12993.767     279.5839     279.5839    48638.214    48638.214   -799.13621   -799.13621 
Loop time of 82.2993 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.050 ns/day, 22.861 hours/ns, 12.151 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.549     | 81.549     | 81.549     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18926    | 0.18926    | 0.18926    |   0.0 |  0.23
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.40746    | 0.40746    | 0.40746    |   0.0 |  0.50
Other   |            | 0.1537     |            |       |  0.19

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:  1.2794e+06 ave 1.2794e+06 max 1.2794e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279402
Ave neighs/atom = 319.851
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 = 268.271625164488, Press = 347.054294348848
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -12849.247   -12849.247   -12993.767   -12993.767     279.5839     279.5839    48638.214    48638.214   -799.13621   -799.13621 
    6000   -12845.492   -12845.492   -12986.511   -12986.511    272.81025    272.81025     48652.63     48652.63   -1051.1465   -1051.1465 
Loop time of 79.5822 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.086 ns/day, 22.106 hours/ns, 12.566 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.876     | 78.876     | 78.876     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13019    | 0.13019    | 0.13019    |   0.0 |  0.16
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.47274    | 0.47274    | 0.47274    |   0.0 |  0.59
Other   |            | 0.1035     |            |       |  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:  1.27921e+06 ave 1.27921e+06 max 1.27921e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279208
Ave neighs/atom = 319.802
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 = 272.574434261414, Press = -21.1735177278386
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -12845.492   -12845.492   -12986.511   -12986.511    272.81025    272.81025     48652.63     48652.63   -1051.1465   -1051.1465 
    7000   -12850.303   -12850.303   -12989.258   -12989.258    268.81778    268.81778    48583.664    48583.664     801.8898     801.8898 
Loop time of 77.9247 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.109 ns/day, 21.646 hours/ns, 12.833 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.253     | 77.253     | 77.253     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1891     | 0.1891     | 0.1891     |   0.0 |  0.24
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41954    | 0.41954    | 0.41954    |   0.0 |  0.54
Other   |            | 0.06345    |            |       |  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:  1.279e+06 ave 1.279e+06 max 1.279e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278996
Ave neighs/atom = 319.749
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 = 272.932163914964, Press = 19.9692529612835
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -12850.303   -12850.303   -12989.258   -12989.258    268.81778    268.81778    48583.664    48583.664     801.8898     801.8898 
    8000   -12846.312   -12846.312   -12987.525   -12987.525    273.18514    273.18514     48553.44     48553.44    1835.6766    1835.6766 
Loop time of 78.0571 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.107 ns/day, 21.683 hours/ns, 12.811 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.363     | 77.363     | 77.363     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18958    | 0.18958    | 0.18958    |   0.0 |  0.24
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.48167    | 0.48167    | 0.48167    |   0.0 |  0.62
Other   |            | 0.02326    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27919e+06 ave 1.27919e+06 max 1.27919e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279188
Ave neighs/atom = 319.797
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 = 272.908367642902, Press = 2.04098627518879
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -12846.312   -12846.312   -12987.525   -12987.525    273.18514    273.18514     48553.44     48553.44    1835.6766    1835.6766 
    9000   -12846.526   -12846.526   -12988.071   -12988.071    273.82845    273.82845    48596.196    48596.196    429.98803    429.98803 
Loop time of 78.694 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.098 ns/day, 21.859 hours/ns, 12.707 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.967     | 77.967     | 77.967     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20994    | 0.20994    | 0.20994    |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41293    | 0.41293    | 0.41293    |   0.0 |  0.52
Other   |            | 0.1037     |            |       |  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:  1.27917e+06 ave 1.27917e+06 max 1.27917e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279174
Ave neighs/atom = 319.793
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 = 272.864126119913, Press = -1.59350563273077
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -12846.526   -12846.526   -12988.071   -12988.071    273.82845    273.82845    48596.196    48596.196    429.98803    429.98803 
   10000   -12848.651   -12848.651    -12989.32    -12989.32    272.13285    272.13285    48637.309    48637.309   -711.61546   -711.61546 
Loop time of 78.7312 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.097 ns/day, 21.870 hours/ns, 12.701 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.995     | 77.995     | 77.995     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20968    | 0.20968    | 0.20968    |   0.0 |  0.27
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.47275    | 0.47275    | 0.47275    |   0.0 |  0.60
Other   |            | 0.05426    |            |       |  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:  1.27935e+06 ave 1.27935e+06 max 1.27935e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279346
Ave neighs/atom = 319.837
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 = 273.041802747708, Press = -1.46947736119571
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -12848.651   -12848.651    -12989.32    -12989.32    272.13285    272.13285    48637.309    48637.309   -711.61546   -711.61546 
   11000   -12847.388   -12847.388    -12989.22    -12989.22    274.38395    274.38395    48597.607    48597.607    471.03192    471.03192 
Loop time of 75.592 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.143 ns/day, 20.998 hours/ns, 13.229 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.907     | 74.907     | 74.907     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1786     | 0.1786     | 0.1786     |   0.0 |  0.24
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.42266    | 0.42266    | 0.42266    |   0.0 |  0.56
Other   |            | 0.08327    |            |       |  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:  1.27904e+06 ave 1.27904e+06 max 1.27904e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279044
Ave neighs/atom = 319.761
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 = 273.07625718566, Press = 6.06625616330637
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -12847.388   -12847.388    -12989.22    -12989.22    274.38395    274.38395    48597.607    48597.607    471.03192    471.03192 
   12000   -12848.527   -12848.527   -12989.627   -12989.627    272.96729    272.96729    48568.263    48568.263    1271.6113    1271.6113 
Loop time of 77.3 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.118 ns/day, 21.472 hours/ns, 12.937 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.563     | 76.563     | 76.563     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19978    | 0.19978    | 0.19978    |   0.0 |  0.26
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.45341    | 0.45341    | 0.45341    |   0.0 |  0.59
Other   |            | 0.08349    |            |       |  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:  1.27913e+06 ave 1.27913e+06 max 1.27913e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279126
Ave neighs/atom = 319.781
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 = 273.021501561339, Press = -1.09424778229951
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -12848.527   -12848.527   -12989.627   -12989.627    272.96729    272.96729    48568.263    48568.263    1271.6113    1271.6113 
   13000   -12844.553   -12844.553   -12986.192   -12986.192    274.00976    274.00976    48539.715    48539.715    2446.8834    2446.8834 
Loop time of 73.886 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.169 ns/day, 20.524 hours/ns, 13.534 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.241     | 73.241     | 73.241     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18974    | 0.18974    | 0.18974    |   0.0 |  0.26
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.41231    | 0.41231    | 0.41231    |   0.0 |  0.56
Other   |            | 0.04339    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27923e+06 ave 1.27923e+06 max 1.27923e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279230
Ave neighs/atom = 319.808
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 = 273.093666271322, Press = -6.18712128046795
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -12844.553   -12844.553   -12986.192   -12986.192    274.00976    274.00976    48539.715    48539.715    2446.8834    2446.8834 
   14000   -12848.772   -12848.772   -12987.812   -12987.812    268.98207    268.98207    48598.531    48598.531     583.6304     583.6304 
Loop time of 72.5928 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.190 ns/day, 20.165 hours/ns, 13.775 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.018     | 72.018     | 72.018     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13908    | 0.13908    | 0.13908    |   0.0 |  0.19
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.41243    | 0.41243    | 0.41243    |   0.0 |  0.57
Other   |            | 0.02333    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27922e+06 ave 1.27922e+06 max 1.27922e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279224
Ave neighs/atom = 319.806
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 = 273.207131612931, Press = -1.01147644207183
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -12848.772   -12848.772   -12987.812   -12987.812    268.98207    268.98207    48598.531    48598.531     583.6304     583.6304 
   15000   -12848.539   -12848.539   -12988.537   -12988.537    270.83571    270.83571    48627.186    48627.186   -314.51555   -314.51555 
Loop time of 69.0345 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.252 ns/day, 19.176 hours/ns, 14.486 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.367     | 68.367     | 68.367     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088739   | 0.088739   | 0.088739   |   0.0 |  0.13
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.53176    | 0.53176    | 0.53176    |   0.0 |  0.77
Other   |            | 0.04707    |            |       |  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:  1.27905e+06 ave 1.27905e+06 max 1.27905e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279052
Ave neighs/atom = 319.763
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 = 273.238188468057, Press = -1.02445744259748
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -12848.539   -12848.539   -12988.537   -12988.537    270.83571    270.83571    48627.186    48627.186   -314.51555   -314.51555 
   16000   -12851.092   -12851.092   -12989.321   -12989.321    267.41235    267.41235    48605.794    48605.794    22.569277    22.569277 
Loop time of 69.2994 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.247 ns/day, 19.250 hours/ns, 14.430 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.763     | 68.763     | 68.763     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12912    | 0.12912    | 0.12912    |   0.0 |  0.19
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.37358    | 0.37358    | 0.37358    |   0.0 |  0.54
Other   |            | 0.03372    |            |       |  0.05

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:  1.27902e+06 ave 1.27902e+06 max 1.27902e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279022
Ave neighs/atom = 319.755
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 = 273.23202635206, Press = 0.430032633638994
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -12851.092   -12851.092   -12989.321   -12989.321    267.41235    267.41235    48605.794    48605.794    22.569277    22.569277 
   17000   -12848.009   -12848.009   -12990.634   -12990.634    275.91773    275.91773    48638.996    48638.996   -769.51696   -769.51696 
Loop time of 67.2703 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.284 ns/day, 18.686 hours/ns, 14.865 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.631     | 66.631     | 66.631     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18918    | 0.18918    | 0.18918    |   0.0 |  0.28
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.41195    | 0.41195    | 0.41195    |   0.0 |  0.61
Other   |            | 0.03797    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27919e+06 ave 1.27919e+06 max 1.27919e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279192
Ave neighs/atom = 319.798
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
48612.4182468521

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0