# 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 4.049763545393944*${_u_distance}
variable latticeconst_converted equal 4.049763545393944*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04976354539394
Lattice spacing in x,y,z = 4.04976 4.04976 4.04976
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.4976 40.4976 40.4976)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0205128 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_CaiYe_1996_AlCu__MO_942551040047_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 66418.4903392751    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66418.4903392751/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66418.4903392751/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66418.4903392751/(1*1*${_u_distance})
variable      V0_metal equal 66418.4903392751/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66418.4903392751*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66418.4903392751 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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 = 8.6825
  ghost atom cutoff = 8.6825
  binsize = 4.34125, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.6825
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -13101.06    -13101.06   -13273.269   -13273.269       333.15       333.15     66418.49     66418.49    2769.3907    2769.3907 
    1000   -12901.813   -12901.813   -13080.722   -13080.722    346.11224    346.11224    68574.253    68574.253   -715.97957   -715.97957 
Loop time of 54.4206 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.588 ns/day, 15.117 hours/ns, 18.375 timesteps/s
26.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.042     | 53.042     | 53.042     |   0.0 | 97.47
Neigh   | 0.20789    | 0.20789    | 0.20789    |   0.0 |  0.38
Comm    | 0.21494    | 0.21494    | 0.21494    |   0.0 |  0.39
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.77426    | 0.77426    | 0.77426    |   0.0 |  1.42
Other   |            | 0.1814     |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 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:  631504 ave 631504 max 631504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 631504
Ave neighs/atom = 157.876
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -12901.813   -12901.813   -13080.722   -13080.722    346.11224    346.11224    68574.253    68574.253   -715.97957   -715.97957 
    2000   -12926.598   -12926.598   -13094.831   -13094.831     325.4596     325.4596    68376.392    68376.392   -245.71992   -245.71992 
Loop time of 57.6386 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.499 ns/day, 16.011 hours/ns, 17.349 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.373     | 56.373     | 56.373     |   0.0 | 97.80
Neigh   | 0.28809    | 0.28809    | 0.28809    |   0.0 |  0.50
Comm    | 0.23411    | 0.23411    | 0.23411    |   0.0 |  0.41
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.66278    | 0.66278    | 0.66278    |   0.0 |  1.15
Other   |            | 0.08095    |            |       |  0.14

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:  632836 ave 632836 max 632836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 632836
Ave neighs/atom = 158.209
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -12926.598   -12926.598   -13094.831   -13094.831     325.4596     325.4596    68376.392    68376.392   -245.71992   -245.71992 
    3000   -12909.167   -12909.167   -13084.569   -13084.569    339.32618    339.32618    68472.526    68472.526    3.6513441    3.6513441 
Loop time of 57.0423 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.515 ns/day, 15.845 hours/ns, 17.531 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.758     | 55.758     | 55.758     |   0.0 | 97.75
Neigh   | 0.23681    | 0.23681    | 0.23681    |   0.0 |  0.42
Comm    | 0.26336    | 0.26336    | 0.26336    |   0.0 |  0.46
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.70308    | 0.70308    | 0.70308    |   0.0 |  1.23
Other   |            | 0.08106    |            |       |  0.14

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:  633500 ave 633500 max 633500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 633500
Ave neighs/atom = 158.375
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -12909.167   -12909.167   -13084.569   -13084.569    339.32618    339.32618    68472.526    68472.526    3.6513441    3.6513441 
    4000    -12923.04    -12923.04   -13093.252   -13093.252    329.28676    329.28676    68392.598    68392.598   -137.81603   -137.81603 
Loop time of 57.8089 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.495 ns/day, 16.058 hours/ns, 17.298 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.903     | 56.903     | 56.903     |   0.0 | 98.43
Neigh   | 0.15756    | 0.15756    | 0.15756    |   0.0 |  0.27
Comm    | 0.23393    | 0.23393    | 0.23393    |   0.0 |  0.40
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.46285    | 0.46285    | 0.46285    |   0.0 |  0.80
Other   |            | 0.05123    |            |       |  0.09

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:  633790 ave 633790 max 633790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 633790
Ave neighs/atom = 158.447
Neighbor list builds = 2
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -12923.04    -12923.04   -13093.252   -13093.252    329.28676    329.28676    68392.598    68392.598   -137.81603   -137.81603 
    5000   -12912.298   -12912.298   -13088.151   -13088.151    340.19858    340.19858    68434.718    68434.718    36.203828    36.203828 
Loop time of 55.8749 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.546 ns/day, 15.521 hours/ns, 17.897 timesteps/s
25.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.07      | 55.07      | 55.07      |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.144      | 0.144      | 0.144      |   0.0 |  0.26
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.63991    | 0.63991    | 0.63991    |   0.0 |  1.15
Other   |            | 0.0213     |            |       |  0.04

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:  633718 ave 633718 max 633718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 633718
Ave neighs/atom = 158.429
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 = 336.168744512061, Press = 190.296739794249
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -12912.298   -12912.298   -13088.151   -13088.151    340.19858    340.19858    68434.718    68434.718    36.203828    36.203828 
    6000   -12922.154   -12922.154   -13090.498   -13090.498    325.67267    325.67267    68399.254    68399.254    33.257528    33.257528 
Loop time of 54.3984 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.588 ns/day, 15.111 hours/ns, 18.383 timesteps/s
25.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.356     | 53.356     | 53.356     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25497    | 0.25497    | 0.25497    |   0.0 |  0.47
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.60589    | 0.60589    | 0.60589    |   0.0 |  1.11
Other   |            | 0.1815     |            |       |  0.33

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:  633094 ave 633094 max 633094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 633094
Ave neighs/atom = 158.274
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 = 333.405217037492, Press = -12.6235619394569
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -12922.154   -12922.154   -13090.498   -13090.498    325.67267    325.67267    68399.254    68399.254    33.257528    33.257528 
    7000   -12913.345   -12913.345     -13084.4     -13084.4    330.91716    330.91716    68401.358    68401.358     704.6874     704.6874 
Loop time of 55.4934 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.557 ns/day, 15.415 hours/ns, 18.020 timesteps/s
25.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.51      | 54.51      | 54.51      |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22314    | 0.22314    | 0.22314    |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.70902    | 0.70902    | 0.70902    |   0.0 |  1.28
Other   |            | 0.05153    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 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:  633340 ave 633340 max 633340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 633340
Ave neighs/atom = 158.335
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 = 333.238571695367, Press = 13.9968271572316
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -12913.345   -12913.345     -13084.4     -13084.4    330.91716    330.91716    68401.358    68401.358     704.6874     704.6874 
    8000   -12921.751   -12921.751   -13088.719   -13088.719    323.01109    323.01109    68501.731    68501.731    -826.5987    -826.5987 
Loop time of 56.9703 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.517 ns/day, 15.825 hours/ns, 17.553 timesteps/s
25.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.737     | 55.737     | 55.737     |   0.0 | 97.84
Neigh   | 0.079328   | 0.079328   | 0.079328   |   0.0 |  0.14
Comm    | 0.26948    | 0.26948    | 0.26948    |   0.0 |  0.47
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.80127    | 0.80127    | 0.80127    |   0.0 |  1.41
Other   |            | 0.08292    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8189 ave 8189 max 8189 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:  632734 ave 632734 max 632734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 632734
Ave neighs/atom = 158.184
Neighbor list builds = 1
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 = 333.073227731504, Press = -8.44919280337132
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -12921.751   -12921.751   -13088.719   -13088.719    323.01109    323.01109    68501.731    68501.731    -826.5987    -826.5987 
    9000   -12912.038   -12912.038   -13086.275   -13086.275    337.07203    337.07203    68307.363    68307.363    1557.0899    1557.0899 
Loop time of 57.1229 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.513 ns/day, 15.867 hours/ns, 17.506 timesteps/s
25.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.865     | 55.865     | 55.865     |   0.0 | 97.80
Neigh   | 0.20478    | 0.20478    | 0.20478    |   0.0 |  0.36
Comm    | 0.26402    | 0.26402    | 0.26402    |   0.0 |  0.46
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.73759    | 0.73759    | 0.73759    |   0.0 |  1.29
Other   |            | 0.0511     |            |       |  0.09

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:  635050 ave 635050 max 635050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 635050
Ave neighs/atom = 158.762
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.102822749569, Press = 3.81008923622577
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -12912.038   -12912.038   -13086.275   -13086.275    337.07203    337.07203    68307.363    68307.363    1557.0899    1557.0899 
   10000   -12915.163   -12915.163    -13086.92    -13086.92    332.27488    332.27488    68478.153    68478.153   -439.04301   -439.04301 
Loop time of 56.7572 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.522 ns/day, 15.766 hours/ns, 17.619 timesteps/s
25.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.479     | 55.479     | 55.479     |   0.0 | 97.75
Neigh   | 0.15776    | 0.15776    | 0.15776    |   0.0 |  0.28
Comm    | 0.31201    | 0.31201    | 0.31201    |   0.0 |  0.55
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.7073     | 0.7073     | 0.7073     |   0.0 |  1.25
Other   |            | 0.1012     |            |       |  0.18

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:  634330 ave 634330 max 634330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 634330
Ave neighs/atom = 158.583
Neighbor list builds = 2
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 = 333.433978423703, Press = 3.07059746755213
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -12915.163   -12915.163    -13086.92    -13086.92    332.27488    332.27488    68478.153    68478.153   -439.04301   -439.04301 
   11000   -12917.382   -12917.382   -13088.492   -13088.492    331.02344    331.02344    68375.404    68375.404    536.79719    536.79719 
Loop time of 53.7607 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.607 ns/day, 14.934 hours/ns, 18.601 timesteps/s
26.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.911     | 52.911     | 52.911     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12245    | 0.12245    | 0.12245    |   0.0 |  0.23
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.67525    | 0.67525    | 0.67525    |   0.0 |  1.26
Other   |            | 0.05154    |            |       |  0.10

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:  632408 ave 632408 max 632408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 632408
Ave neighs/atom = 158.102
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 = 333.4567760518, Press = 0.530891471191453
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -12917.382   -12917.382   -13088.492   -13088.492    331.02344    331.02344    68375.404    68375.404    536.79719    536.79719 
   12000   -12918.014   -12918.014   -13090.718   -13090.718    334.10868    334.10868    68409.338    68409.338    7.3554894    7.3554894 
Loop time of 53.7706 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.607 ns/day, 14.936 hours/ns, 18.598 timesteps/s
26.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.768     | 52.768     | 52.768     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19217    | 0.19217    | 0.19217    |   0.0 |  0.36
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.72838    | 0.72838    | 0.72838    |   0.0 |  1.35
Other   |            | 0.08152    |            |       |  0.15

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:  634258 ave 634258 max 634258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 634258
Ave neighs/atom = 158.565
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 = 333.474131523089, Press = 3.46363593271188
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -12918.014   -12918.014   -13090.718   -13090.718    334.10868    334.10868    68409.338    68409.338    7.3554894    7.3554894 
   13000   -12916.385   -12916.385   -13090.204   -13090.204    336.26376    336.26376    68466.027    68466.027   -497.47833   -497.47833 
Loop time of 50.1206 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.724 ns/day, 13.922 hours/ns, 19.952 timesteps/s
28.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.053     | 49.053     | 49.053     |   0.0 | 97.87
Neigh   | 0.15601    | 0.15601    | 0.15601    |   0.0 |  0.31
Comm    | 0.24292    | 0.24292    | 0.24292    |   0.0 |  0.48
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.56791    | 0.56791    | 0.56791    |   0.0 |  1.13
Other   |            | 0.1011     |            |       |  0.20

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:  632680 ave 632680 max 632680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 632680
Ave neighs/atom = 158.17
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
68417.7950468541

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0