# 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 4.081654928624631*${_u_distance}
variable latticeconst_converted equal 4.081654928624631*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08165492862463
Lattice spacing in x,y,z = 4.08165 4.08165 4.08165
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.8165 40.8165 40.8165)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000335932 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_ZhouWadleyJohnson_2001_Al__MO_049243498555_000
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 67999.991338878    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67999.991338878/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67999.991338878/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67999.991338878/(1*1*${_u_distance})
variable      V0_metal equal 67999.991338878/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67999.991338878*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67999.991338878 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 = 12.1025
  ghost atom cutoff = 12.1025
  binsize = 6.05125, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.1025
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14147.786   -14147.786   -14319.995   -14319.995       333.15       333.15    67999.991    67999.991     2704.973     2704.973 
    1000   -13933.446   -13933.446   -14116.104   -14116.104     353.3654     353.3654    69858.111    69858.111     228.3257     228.3257 
Loop time of 116.55 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.741 ns/day, 32.375 hours/ns, 8.580 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    | 115.16     | 115.16     | 115.16     |   0.0 | 98.81
Neigh   | 0.46835    | 0.46835    | 0.46835    |   0.0 |  0.40
Comm    | 0.27171    | 0.27171    | 0.27171    |   0.0 |  0.23
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.56523    | 0.56523    | 0.56523    |   0.0 |  0.48
Other   |            | 0.08342    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10985 ave 10985 max 10985 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:  1.65939e+06 ave 1.65939e+06 max 1.65939e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1659394
Ave neighs/atom = 414.849
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) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13933.446   -13933.446   -14116.104   -14116.104     353.3654     353.3654    69858.111    69858.111     228.3257     228.3257 
    2000   -13956.702   -13956.702   -14125.051   -14125.051    325.68194    325.68194    69738.621    69738.621    512.66073    512.66073 
Loop time of 121.414 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.712 ns/day, 33.726 hours/ns, 8.236 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.6      | 119.6      | 119.6      |   0.0 | 98.50
Neigh   | 1.1291     | 1.1291     | 1.1291     |   0.0 |  0.93
Comm    | 0.26384    | 0.26384    | 0.26384    |   0.0 |  0.22
Output  | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 |   0.0 |  0.00
Modify  | 0.3897     | 0.3897     | 0.3897     |   0.0 |  0.32
Other   |            | 0.03252    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10986 ave 10986 max 10986 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:  1.66297e+06 ave 1.66297e+06 max 1.66297e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1662974
Ave neighs/atom = 415.743
Neighbor list builds = 9
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) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13956.702   -13956.702   -14125.051   -14125.051    325.68194    325.68194    69738.621    69738.621    512.66073    512.66073 
    3000   -13950.382   -13950.382   -14123.885   -14123.885     335.6534     335.6534    69784.121    69784.121    207.83747    207.83747 
Loop time of 130.304 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.663 ns/day, 36.195 hours/ns, 7.674 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.68     | 128.68     | 128.68     |   0.0 | 98.75
Neigh   | 1.004      | 1.004      | 1.004      |   0.0 |  0.77
Comm    | 0.13192    | 0.13192    | 0.13192    |   0.0 |  0.10
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.40819    | 0.40819    | 0.40819    |   0.0 |  0.31
Other   |            | 0.08294    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11014 ave 11014 max 11014 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:  1.66312e+06 ave 1.66312e+06 max 1.66312e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1663116
Ave neighs/atom = 415.779
Neighbor list builds = 7
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) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13950.382   -13950.382   -14123.885   -14123.885     335.6534     335.6534    69784.121    69784.121    207.83747    207.83747 
    4000   -13945.216   -13945.216   -14121.892   -14121.892    341.79191    341.79191    69795.261    69795.261    422.04748    422.04748 
Loop time of 120.925 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.714 ns/day, 33.590 hours/ns, 8.270 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.43     | 119.43     | 119.43     |   0.0 | 98.77
Neigh   | 0.813      | 0.813      | 0.813      |   0.0 |  0.67
Comm    | 0.1739     | 0.1739     | 0.1739     |   0.0 |  0.14
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.41981    | 0.41981    | 0.41981    |   0.0 |  0.35
Other   |            | 0.08405    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11025 ave 11025 max 11025 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:  1.66386e+06 ave 1.66386e+06 max 1.66386e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1663864
Ave neighs/atom = 415.966
Neighbor list builds = 7
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) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13945.216   -13945.216   -14121.892   -14121.892    341.79191    341.79191    69795.261    69795.261    422.04748    422.04748 
    5000   -13952.349   -13952.349   -14124.374   -14124.374    332.79528    332.79528    69809.455    69809.455   -107.71133   -107.71133 
Loop time of 112.01 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.771 ns/day, 31.114 hours/ns, 8.928 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    | 110.91     | 110.91     | 110.91     |   0.0 | 99.02
Neigh   | 0.55432    | 0.55432    | 0.55432    |   0.0 |  0.49
Comm    | 0.13259    | 0.13259    | 0.13259    |   0.0 |  0.12
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36069    | 0.36069    | 0.36069    |   0.0 |  0.32
Other   |            | 0.05306    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10999 ave 10999 max 10999 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:  1.66334e+06 ave 1.66334e+06 max 1.66334e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1663336
Ave neighs/atom = 415.834
Neighbor list builds = 5
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 = 327.080418736254, Press = -23.7074263658152
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13952.349   -13952.349   -14124.374   -14124.374    332.79528    332.79528    69809.455    69809.455   -107.71133   -107.71133 
    6000   -13948.504   -13948.504   -14121.717   -14121.717    335.09229    335.09229    69812.298    69812.298    194.44897    194.44897 
Loop time of 102.418 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.844 ns/day, 28.449 hours/ns, 9.764 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.81     | 100.81     | 100.81     |   0.0 | 98.43
Neigh   | 1.1395     | 1.1395     | 1.1395     |   0.0 |  1.11
Comm    | 0.15337    | 0.15337    | 0.15337    |   0.0 |  0.15
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.2953     | 0.2953     | 0.2953     |   0.0 |  0.29
Other   |            | 0.02321    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11031 ave 11031 max 11031 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:  1.66468e+06 ave 1.66468e+06 max 1.66468e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1664684
Ave neighs/atom = 416.171
Neighbor list builds = 9
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 = 332.828868159043, Press = 39.1101274676359
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13948.504   -13948.504   -14121.717   -14121.717    335.09229    335.09229    69812.298    69812.298    194.44897    194.44897 
    7000   -13951.769   -13951.769   -14121.579   -14121.579    328.50827    328.50827    69850.865    69850.865   -481.26015   -481.26015 
Loop time of 94.2914 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.916 ns/day, 26.192 hours/ns, 10.605 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.612     | 93.612     | 93.612     |   0.0 | 99.28
Neigh   | 0.10929    | 0.10929    | 0.10929    |   0.0 |  0.12
Comm    | 0.15046    | 0.15046    | 0.15046    |   0.0 |  0.16
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37554    | 0.37554    | 0.37554    |   0.0 |  0.40
Other   |            | 0.04372    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10994 ave 10994 max 10994 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:  1.66244e+06 ave 1.66244e+06 max 1.66244e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1662436
Ave neighs/atom = 415.609
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 = 333.06711784981, Press = -15.6277346738243
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13951.769   -13951.769   -14121.579   -14121.579    328.50827    328.50827    69850.865    69850.865   -481.26015   -481.26015 
    8000   -13951.491   -13951.491   -14124.217   -14124.217    334.15066    334.15066    69800.976    69800.976   -112.59532   -112.59532 
Loop time of 109.881 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.786 ns/day, 30.523 hours/ns, 9.101 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.11     | 108.11     | 108.11     |   0.0 | 98.39
Neigh   | 0.9939     | 0.9939     | 0.9939     |   0.0 |  0.90
Comm    | 0.24358    | 0.24358    | 0.24358    |   0.0 |  0.22
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.48281    | 0.48281    | 0.48281    |   0.0 |  0.44
Other   |            | 0.05073    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11040 ave 11040 max 11040 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:  1.66641e+06 ave 1.66641e+06 max 1.66641e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1666408
Ave neighs/atom = 416.602
Neighbor list builds = 9
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 = 332.954241615768, Press = 8.63134435412639
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13951.491   -13951.491   -14124.217   -14124.217    334.15066    334.15066    69800.976    69800.976   -112.59532   -112.59532 
    9000   -13952.626   -13952.626   -14122.293   -14122.293    328.23142    328.23142    69858.974    69858.974   -519.91158   -519.91158 
Loop time of 122.131 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.707 ns/day, 33.925 hours/ns, 8.188 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.48     | 120.48     | 120.48     |   0.0 | 98.65
Neigh   | 0.91102    | 0.91102    | 0.91102    |   0.0 |  0.75
Comm    | 0.2323     | 0.2323     | 0.2323     |   0.0 |  0.19
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.42161    | 0.42161    | 0.42161    |   0.0 |  0.35
Other   |            | 0.0832     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11023 ave 11023 max 11023 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:  1.66671e+06 ave 1.66671e+06 max 1.66671e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1666714
Ave neighs/atom = 416.678
Neighbor list builds = 7
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 = 332.778380199993, Press = 1.09487780735166
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13952.626   -13952.626   -14122.293   -14122.293    328.23142    328.23142    69858.974    69858.974   -519.91158   -519.91158 
   10000   -13951.021   -13951.021   -14121.747   -14121.747    330.28148    330.28148    69718.354    69718.354    1088.0997    1088.0997 
Loop time of 120.763 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.715 ns/day, 33.545 hours/ns, 8.281 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.87     | 118.87     | 118.87     |   0.0 | 98.43
Neigh   | 0.96189    | 0.96189    | 0.96189    |   0.0 |  0.80
Comm    | 0.25304    | 0.25304    | 0.25304    |   0.0 |  0.21
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.5953     | 0.5953     | 0.5953     |   0.0 |  0.49
Other   |            | 0.08297    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10996 ave 10996 max 10996 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:  1.66389e+06 ave 1.66389e+06 max 1.66389e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1663886
Ave neighs/atom = 415.971
Neighbor list builds = 9
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 = 332.893545684579, Press = 2.85248672412179
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13951.021   -13951.021   -14121.747   -14121.747    330.28148    330.28148    69718.354    69718.354    1088.0997    1088.0997 
   11000   -13950.356   -13950.356   -14119.647   -14119.647    327.50391    327.50391    69955.622    69955.622   -1300.3629   -1300.3629 
Loop time of 118.934 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.726 ns/day, 33.037 hours/ns, 8.408 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.19     | 117.19     | 117.19     |   0.0 | 98.54
Neigh   | 1.193      | 1.193      | 1.193      |   0.0 |  1.00
Comm    | 0.15229    | 0.15229    | 0.15229    |   0.0 |  0.13
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35248    | 0.35248    | 0.35248    |   0.0 |  0.30
Other   |            | 0.04261    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10994 ave 10994 max 10994 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:  1.66202e+06 ave 1.66202e+06 max 1.66202e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1662016
Ave neighs/atom = 415.504
Neighbor list builds = 9
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 = 332.774300490702, Press = -2.10640699566828
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13950.356   -13950.356   -14119.647   -14119.647    327.50391    327.50391    69955.622    69955.622   -1300.3629   -1300.3629 
   12000   -13952.415   -13952.415   -14121.221   -14121.221    326.56616    326.56616    69747.342    69747.342    684.13894    684.13894 
Loop time of 109.034 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.792 ns/day, 30.287 hours/ns, 9.171 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.36     | 107.36     | 107.36     |   0.0 | 98.46
Neigh   | 1.0276     | 1.0276     | 1.0276     |   0.0 |  0.94
Comm    | 0.23345    | 0.23345    | 0.23345    |   0.0 |  0.21
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37293    | 0.37293    | 0.37293    |   0.0 |  0.34
Other   |            | 0.04307    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10998 ave 10998 max 10998 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:  1.6634e+06 ave 1.6634e+06 max 1.6634e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1663404
Ave neighs/atom = 415.851
Neighbor list builds = 9
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 = 332.720371903624, Press = 4.9709363721401
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13952.415   -13952.415   -14121.221   -14121.221    326.56616    326.56616    69747.342    69747.342    684.13894    684.13894 
   13000   -13947.189   -13947.189   -14119.216   -14119.216    332.79892    332.79892    69811.884    69811.884    387.30622    387.30622 
Loop time of 103.365 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.836 ns/day, 28.712 hours/ns, 9.674 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.76     | 101.76     | 101.76     |   0.0 | 98.45
Neigh   | 0.89552    | 0.89552    | 0.89552    |   0.0 |  0.87
Comm    | 0.21412    | 0.21412    | 0.21412    |   0.0 |  0.21
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.43379    | 0.43379    | 0.43379    |   0.0 |  0.42
Other   |            | 0.06283    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10995 ave 10995 max 10995 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:  1.66324e+06 ave 1.66324e+06 max 1.66324e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1663236
Ave neighs/atom = 415.809
Neighbor list builds = 9
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 = 332.922732021594, Press = 0.853969481060723
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13947.189   -13947.189   -14119.216   -14119.216    332.79892    332.79892    69811.884    69811.884    387.30622    387.30622 
   14000   -13951.831   -13951.831   -14123.055   -14123.055    331.24414    331.24414     69843.12     69843.12   -388.20834   -388.20834 
Loop time of 112.331 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.769 ns/day, 31.203 hours/ns, 8.902 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.66     | 110.66     | 110.66     |   0.0 | 98.51
Neigh   | 1.1133     | 1.1133     | 1.1133     |   0.0 |  0.99
Comm    | 0.13409    | 0.13409    | 0.13409    |   0.0 |  0.12
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.38345    | 0.38345    | 0.38345    |   0.0 |  0.34
Other   |            | 0.04308    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11008 ave 11008 max 11008 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:  1.66266e+06 ave 1.66266e+06 max 1.66266e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1662658
Ave neighs/atom = 415.664
Neighbor list builds = 10
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 = 333.065413389794, Press = 0.224987637612008
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13951.831   -13951.831   -14123.055   -14123.055    331.24414    331.24414     69843.12     69843.12   -388.20834   -388.20834 
   15000   -13944.742   -13944.742   -14122.298   -14122.298    343.49436    343.49436    69795.462    69795.462    323.92064    323.92064 
Loop time of 108.23 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.798 ns/day, 30.064 hours/ns, 9.240 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.57     | 106.57     | 106.57     |   0.0 | 98.47
Neigh   | 1.0374     | 1.0374     | 1.0374     |   0.0 |  0.96
Comm    | 0.20486    | 0.20486    | 0.20486    |   0.0 |  0.19
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35471    | 0.35471    | 0.35471    |   0.0 |  0.33
Other   |            | 0.0635     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11005 ave 11005 max 11005 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:  1.66251e+06 ave 1.66251e+06 max 1.66251e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1662506
Ave neighs/atom = 415.627
Neighbor list builds = 9
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 = 333.170167338719, Press = 0.395356466737912
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13944.742   -13944.742   -14122.298   -14122.298    343.49436    343.49436    69795.462    69795.462    323.92064    323.92064 
   16000   -13952.332   -13952.332    -14125.64    -14125.64     335.2758     335.2758    69808.774    69808.774      -200.81      -200.81 
Loop time of 116.283 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.743 ns/day, 32.301 hours/ns, 8.600 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.71     | 114.71     | 114.71     |   0.0 | 98.65
Neigh   | 0.91179    | 0.91179    | 0.91179    |   0.0 |  0.78
Comm    | 0.18518    | 0.18518    | 0.18518    |   0.0 |  0.16
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41112    | 0.41112    | 0.41112    |   0.0 |  0.35
Other   |            | 0.06364    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11016 ave 11016 max 11016 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:  1.6633e+06 ave 1.6633e+06 max 1.6633e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1663300
Ave neighs/atom = 415.825
Neighbor list builds = 8
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 = 333.294207571174, Press = 0.845611008129776
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13952.332   -13952.332    -14125.64    -14125.64     335.2758     335.2758    69808.774    69808.774      -200.81      -200.81 
   17000   -13954.422   -13954.422   -14125.643   -14125.643    331.23694    331.23694    69702.332    69702.332    837.85417    837.85417 
Loop time of 113.81 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.759 ns/day, 31.614 hours/ns, 8.787 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    | 112.09     | 112.09     | 112.09     |   0.0 | 98.49
Neigh   | 1.0322     | 1.0322     | 1.0322     |   0.0 |  0.91
Comm    | 0.11492    | 0.11492    | 0.11492    |   0.0 |  0.10
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.52497    | 0.52497    | 0.52497    |   0.0 |  0.46
Other   |            | 0.04357    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11008 ave 11008 max 11008 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:  1.6658e+06 ave 1.6658e+06 max 1.6658e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1665798
Ave neighs/atom = 416.45
Neighbor list builds = 9
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
69811.7183845172

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0