# 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 4.050000071525574*${_u_distance}
variable latticeconst_converted equal 4.050000071525574*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.05000007152557
Lattice spacing in x,y,z = 4.05 4.05 4.05
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.5 40.5 40.5)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000494957 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66430.1285195946    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1285195946/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1285195946/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1285195946/(1*1*${_u_distance})
variable      V0_metal equal 66430.1285195946/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66430.1285195946*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66430.1285195946 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 = 8.28721
  ghost atom cutoff = 8.28721
  binsize = 4.1436, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.28721
      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   -13298.806   -13298.806       -13440       -13440       273.15       273.15    66430.129    66430.129    2270.1973    2270.1973 
    1000   -13151.259   -13151.259   -13302.589   -13302.589    292.75979    292.75979    67087.802    67087.802    199.64493    199.64493 
Loop time of 26.1825 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.300 ns/day, 7.273 hours/ns, 38.193 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.605     | 25.605     | 25.605     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19348    | 0.19348    | 0.19348    |   0.0 |  0.74
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.36157    | 0.36157    | 0.36157    |   0.0 |  1.38
Other   |            | 0.02194    |            |       |  0.08

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   -13151.259   -13151.259   -13302.589   -13302.589    292.75979    292.75979    67087.802    67087.802    199.64493    199.64493 
    2000    -13159.48    -13159.48   -13299.798   -13299.798    271.45501    271.45501     67142.72     67142.72   -753.94665   -753.94665 
Loop time of 26.6003 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.248 ns/day, 7.389 hours/ns, 37.594 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.978     | 25.978     | 25.978     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13342    | 0.13342    | 0.13342    |   0.0 |  0.50
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.38733    | 0.38733    | 0.38733    |   0.0 |  1.46
Other   |            | 0.1019     |            |       |  0.38

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8094 ave 8094 max 8094 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:  558172 ave 558172 max 558172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558172
Ave neighs/atom = 139.543
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    -13159.48    -13159.48   -13299.798   -13299.798    271.45501    271.45501     67142.72     67142.72   -753.94665   -753.94665 
    3000   -13159.533   -13159.533   -13298.752   -13298.752    269.32938    269.32938    67094.311    67094.311   -6.3624296   -6.3624296 
Loop time of 26.5458 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.255 ns/day, 7.374 hours/ns, 37.671 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.124     | 26.124     | 26.124     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073411   | 0.073411   | 0.073411   |   0.0 |  0.28
Output  | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 |   0.0 |  0.00
Modify  | 0.30635    | 0.30635    | 0.30635    |   0.0 |  1.15
Other   |            | 0.04195    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8091 ave 8091 max 8091 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:  557856 ave 557856 max 557856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557856
Ave neighs/atom = 139.464
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   -13159.533   -13159.533   -13298.752   -13298.752    269.32938    269.32938    67094.311    67094.311   -6.3624296   -6.3624296 
    4000   -13155.102   -13155.102   -13299.372   -13299.372    279.09917    279.09917    67059.857    67059.857     486.9729     486.9729 
Loop time of 25.2574 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.421 ns/day, 7.016 hours/ns, 39.592 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.785     | 24.785     | 24.785     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092665   | 0.092665   | 0.092665   |   0.0 |  0.37
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.33786    | 0.33786    | 0.33786    |   0.0 |  1.34
Other   |            | 0.04154    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8098 ave 8098 max 8098 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:  557982 ave 557982 max 557982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557982
Ave neighs/atom = 139.495
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   -13155.102   -13155.102   -13299.372   -13299.372    279.09917    279.09917    67059.857    67059.857     486.9729     486.9729 
    5000   -13161.079   -13161.079   -13300.601   -13300.601     269.9149     269.9149    67079.032    67079.032    69.572794    69.572794 
Loop time of 26.0981 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.311 ns/day, 7.249 hours/ns, 38.317 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.553     | 25.553     | 25.553     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13382    | 0.13382    | 0.13382    |   0.0 |  0.51
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34958    | 0.34958    | 0.34958    |   0.0 |  1.34
Other   |            | 0.06196    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8113 ave 8113 max 8113 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:  557992 ave 557992 max 557992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557992
Ave neighs/atom = 139.498
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 = 271.021458511721, Press = 531.73309342111
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   -13161.079   -13161.079   -13300.601   -13300.601     269.9149     269.9149    67079.032    67079.032    69.572794    69.572794 
    6000   -13155.453   -13155.453   -13295.885   -13295.885    271.67455    271.67455    67211.454    67211.454   -1217.1851   -1217.1851 
Loop time of 26.4374 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.268 ns/day, 7.344 hours/ns, 37.825 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.77      | 25.77      | 25.77      |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11313    | 0.11313    | 0.11313    |   0.0 |  0.43
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.53241    | 0.53241    | 0.53241    |   0.0 |  2.01
Other   |            | 0.02161    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8108 ave 8108 max 8108 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:  558072 ave 558072 max 558072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558072
Ave neighs/atom = 139.518
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 = 272.862620800196, Press = 27.033888422116
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   -13155.453   -13155.453   -13295.885   -13295.885    271.67455    271.67455    67211.454    67211.454   -1217.1851   -1217.1851 
    7000   -13161.297   -13161.297   -13300.478   -13300.478    269.25419    269.25419    67106.626    67106.626   -287.54613   -287.54613 
Loop time of 25.8098 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.348 ns/day, 7.169 hours/ns, 38.745 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.113     | 25.113     | 25.113     |   0.0 | 97.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16318    | 0.16318    | 0.16318    |   0.0 |  0.63
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.4521     | 0.4521     | 0.4521     |   0.0 |  1.75
Other   |            | 0.08182    |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8056 ave 8056 max 8056 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:  557732 ave 557732 max 557732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557732
Ave neighs/atom = 139.433
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 = 272.999442978894, Press = -9.25182829959542
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   -13161.297   -13161.297   -13300.478   -13300.478    269.25419    269.25419    67106.626    67106.626   -287.54613   -287.54613 
    8000   -13157.605   -13157.605   -13299.492   -13299.492    274.48938    274.48938    67046.077    67046.077    578.01387    578.01387 
Loop time of 24.2534 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.562 ns/day, 6.737 hours/ns, 41.231 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    | 23.765     | 23.765     | 23.765     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093687   | 0.093687   | 0.093687   |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35314    | 0.35314    | 0.35314    |   0.0 |  1.46
Other   |            | 0.04186    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8127 ave 8127 max 8127 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:  558026 ave 558026 max 558026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558026
Ave neighs/atom = 139.506
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 = 272.947773902278, Press = 8.54455028441018
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   -13157.605   -13157.605   -13299.492   -13299.492    274.48938    274.48938    67046.077    67046.077    578.01387    578.01387 
    9000   -13159.545   -13159.545   -13301.807   -13301.807    275.21652    275.21652    67087.551    67087.551    2.0394782    2.0394782 
Loop time of 24.5497 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.519 ns/day, 6.819 hours/ns, 40.734 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    | 24.142     | 24.142     | 24.142     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093447   | 0.093447   | 0.093447   |   0.0 |  0.38
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.27273    | 0.27273    | 0.27273    |   0.0 |  1.11
Other   |            | 0.04187    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8063 ave 8063 max 8063 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:  558158 ave 558158 max 558158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558158
Ave neighs/atom = 139.54
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 = 272.617301081632, Press = 9.83330635772665
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   -13159.545   -13159.545   -13301.807   -13301.807    275.21652    275.21652    67087.551    67087.551    2.0394782    2.0394782 
   10000   -13159.841   -13159.841   -13300.055   -13300.055    271.25388    271.25388    67120.464    67120.464   -407.41494   -407.41494 
Loop time of 26.6184 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.246 ns/day, 7.394 hours/ns, 37.568 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.172     | 26.172     | 26.172     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11353    | 0.11353    | 0.11353    |   0.0 |  0.43
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.291      | 0.291      | 0.291      |   0.0 |  1.09
Other   |            | 0.04177    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8108 ave 8108 max 8108 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:  557964 ave 557964 max 557964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557964
Ave neighs/atom = 139.491
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 = 272.95390749933, Press = 6.68413145772247
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   -13159.841   -13159.841   -13300.055   -13300.055    271.25388    271.25388    67120.464    67120.464   -407.41494   -407.41494 
   11000   -13156.745   -13156.745   -13297.175   -13297.175    271.67172    271.67172    67131.907    67131.907   -320.34765   -320.34765 
Loop time of 29.6768 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.911 ns/day, 8.244 hours/ns, 33.696 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.029     | 29.029     | 29.029     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13363    | 0.13363    | 0.13363    |   0.0 |  0.45
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.47281    | 0.47281    | 0.47281    |   0.0 |  1.59
Other   |            | 0.04176    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8052 ave 8052 max 8052 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:  557982 ave 557982 max 557982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557982
Ave neighs/atom = 139.495
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 = 273.164930782636, Press = 0.862951380912334
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   -13156.745   -13156.745   -13297.175   -13297.175    271.67172    271.67172    67131.907    67131.907   -320.34765   -320.34765 
   12000   -13159.954   -13159.954    -13300.62    -13300.62    272.12609    272.12609    66998.513    66998.513    1057.5003    1057.5003 
Loop time of 29.5829 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.921 ns/day, 8.217 hours/ns, 33.803 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.984     | 28.984     | 28.984     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092818   | 0.092818   | 0.092818   |   0.0 |  0.31
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.46394    | 0.46394    | 0.46394    |   0.0 |  1.57
Other   |            | 0.04164    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8066 ave 8066 max 8066 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:  558030 ave 558030 max 558030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558030
Ave neighs/atom = 139.507
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
67092.3441071567

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0