# 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 4.090000152587891*${_u_distance}
variable latticeconst_converted equal 4.090000152587891*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.09000015258789
Lattice spacing in x,y,z = 4.09 4.09 4.09
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.9 40.9 40.9)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000458002 secs

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_WilliamsMishinHamilton_2006_CuAg__MO_128703483589_005
pair_coeff    * * Ag
mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 68417.9366575167    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68417.9366575167/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68417.9366575167/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 68417.9366575167/(1*1*${_u_distance})
variable      V0_metal equal 68417.9366575167/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 68417.9366575167*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 68417.9366575167 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.99501
  ghost atom cutoff = 7.99501
  binsize = 3.99751, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.99501
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11248.467   -11248.467       -11400       -11400       293.15       293.15    68417.937    68417.937    2365.6695    2365.6695 
    1000    -11092.24    -11092.24   -11245.792   -11245.792    297.05583    297.05583    69673.235    69673.235    101.56604    101.56604 
Loop time of 27.8546 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.102 ns/day, 7.737 hours/ns, 35.901 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.309     | 27.309     | 27.309     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11856    | 0.11856    | 0.11856    |   0.0 |  0.43
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.36661    | 0.36661    | 0.36661    |   0.0 |  1.32
Other   |            | 0.05998    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -11092.24    -11092.24   -11245.792   -11245.792    297.05583    297.05583    69673.235    69673.235    101.56604    101.56604 
    2000   -11105.698   -11105.698   -11255.093   -11255.093    289.01575    289.01575    69607.919    69607.919     -18.5087     -18.5087 
Loop time of 29.838 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.896 ns/day, 8.288 hours/ns, 33.514 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.261     | 29.261     | 29.261     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13849    | 0.13849    | 0.13849    |   0.0 |  0.46
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.35794    | 0.35794    | 0.35794    |   0.0 |  1.20
Other   |            | 0.08024    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5858 ave 5858 max 5858 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:  534678 ave 534678 max 534678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534678
Ave neighs/atom = 133.669
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11105.698   -11105.698   -11255.093   -11255.093    289.01575    289.01575    69607.919    69607.919     -18.5087     -18.5087 
    3000   -11097.492   -11097.492   -11251.894   -11251.894     298.7017     298.7017    69594.841    69594.841     740.7245     740.7245 
Loop time of 29.8738 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.892 ns/day, 8.298 hours/ns, 33.474 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.337     | 29.337     | 29.337     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078709   | 0.078709   | 0.078709   |   0.0 |  0.26
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.39785    | 0.39785    | 0.39785    |   0.0 |  1.33
Other   |            | 0.06012    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5859 ave 5859 max 5859 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:  535196 ave 535196 max 535196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535196
Ave neighs/atom = 133.799
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11097.492   -11097.492   -11251.894   -11251.894     298.7017     298.7017    69594.841    69594.841     740.7245     740.7245 
    4000   -11102.214   -11102.214   -11253.067   -11253.067    291.83508    291.83508    69612.777    69612.777    181.29049    181.29049 
Loop time of 29.7461 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.905 ns/day, 8.263 hours/ns, 33.618 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.179     | 29.179     | 29.179     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078777   | 0.078777   | 0.078777   |   0.0 |  0.26
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.40801    | 0.40801    | 0.40801    |   0.0 |  1.37
Other   |            | 0.08046    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 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:  535068 ave 535068 max 535068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535068
Ave neighs/atom = 133.767
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11102.214   -11102.214   -11253.067   -11253.067    291.83508    291.83508    69612.777    69612.777    181.29049    181.29049 
    5000   -11104.008   -11104.008   -11255.874   -11255.874    293.79568    293.79568    69571.676    69571.676    532.57057    532.57057 
Loop time of 28.4635 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.035 ns/day, 7.907 hours/ns, 35.133 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    | 27.911     | 27.911     | 27.911     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098302   | 0.098302   | 0.098302   |   0.0 |  0.35
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.43398    | 0.43398    | 0.43398    |   0.0 |  1.52
Other   |            | 0.02006    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5860 ave 5860 max 5860 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:  535180 ave 535180 max 535180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535180
Ave neighs/atom = 133.795
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 = 288.994466007291, Press = -285.423569321527
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11104.008   -11104.008   -11255.874   -11255.874    293.79568    293.79568    69571.676    69571.676    532.57057    532.57057 
    6000   -11098.522   -11098.522     -11252.7     -11252.7    298.26708    298.26708    69621.741    69621.741    157.29766    157.29766 
Loop time of 29.9256 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.887 ns/day, 8.313 hours/ns, 33.416 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.251     | 29.251     | 29.251     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1194     | 0.1194     | 0.1194     |   0.0 |  0.40
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.51407    | 0.51407    | 0.51407    |   0.0 |  1.72
Other   |            | 0.0406     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5863 ave 5863 max 5863 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:  535210 ave 535210 max 535210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535210
Ave neighs/atom = 133.803
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 = 292.922215429329, Press = -48.2291712561371
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11098.522   -11098.522     -11252.7     -11252.7    298.26708    298.26708    69621.741    69621.741    157.29766    157.29766 
    7000   -11103.621   -11103.621   -11255.368   -11255.368    293.56541    293.56541    69598.942    69598.942    204.00829    204.00829 
Loop time of 29.4608 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.933 ns/day, 8.184 hours/ns, 33.943 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.84      | 28.84      | 28.84      |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11868    | 0.11868    | 0.11868    |   0.0 |  0.40
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.42218    | 0.42218    | 0.42218    |   0.0 |  1.43
Other   |            | 0.08029    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5856 ave 5856 max 5856 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:  535186 ave 535186 max 535186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535186
Ave neighs/atom = 133.797
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.947314467719, Press = -21.0282262824666
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11103.621   -11103.621   -11255.368   -11255.368    293.56541    293.56541    69598.942    69598.942    204.00829    204.00829 
    8000   -11097.456   -11097.456   -11250.484   -11250.484    296.04444    296.04444    69743.831    69743.831   -1491.2198   -1491.2198 
Loop time of 29.6033 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.919 ns/day, 8.223 hours/ns, 33.780 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.986     | 28.986     | 28.986     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098195   | 0.098195   | 0.098195   |   0.0 |  0.33
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.48213    | 0.48213    | 0.48213    |   0.0 |  1.63
Other   |            | 0.03654    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5846 ave 5846 max 5846 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:  535118 ave 535118 max 535118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535118
Ave neighs/atom = 133.78
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.143180479015, Press = -10.9705612668808
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11097.456   -11097.456   -11250.484   -11250.484    296.04444    296.04444    69743.831    69743.831   -1491.2198   -1491.2198 
    9000   -11105.424   -11105.424    -11256.09    -11256.09     291.4751     291.4751     69678.49     69678.49   -1211.6946   -1211.6946 
Loop time of 29.6388 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.915 ns/day, 8.233 hours/ns, 33.740 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.158     | 29.158     | 29.158     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058293   | 0.058293   | 0.058293   |   0.0 |  0.20
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.38283    | 0.38283    | 0.38283    |   0.0 |  1.29
Other   |            | 0.04001    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5850 ave 5850 max 5850 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:  534810 ave 534810 max 534810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534810
Ave neighs/atom = 133.702
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 = 292.818234946242, Press = -0.849427131625672
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11105.424   -11105.424    -11256.09    -11256.09     291.4751     291.4751     69678.49     69678.49   -1211.6946   -1211.6946 
   10000   -11101.809   -11101.809   -11254.166   -11254.166    294.74474    294.74474    69601.143    69601.143    203.95889    203.95889 
Loop time of 29.6708 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.912 ns/day, 8.242 hours/ns, 33.703 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.03      | 29.03      | 29.03      |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18845    | 0.18845    | 0.18845    |   0.0 |  0.64
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.41271    | 0.41271    | 0.41271    |   0.0 |  1.39
Other   |            | 0.03973    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5851 ave 5851 max 5851 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:  535074 ave 535074 max 535074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535074
Ave neighs/atom = 133.768
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 = 292.898241848513, Press = -0.912652226529942
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11101.809   -11101.809   -11254.166   -11254.166    294.74474    294.74474    69601.143    69601.143    203.95889    203.95889 
   11000   -11098.943   -11098.943   -11252.266   -11252.266    296.61402    296.61402    69657.118    69657.118   -371.40194   -371.40194 
Loop time of 27.4378 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.149 ns/day, 7.622 hours/ns, 36.446 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.814     | 26.814     | 26.814     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12653    | 0.12653    | 0.12653    |   0.0 |  0.46
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.43871    | 0.43871    | 0.43871    |   0.0 |  1.60
Other   |            | 0.05875    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5865 ave 5865 max 5865 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:  535110 ave 535110 max 535110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535110
Ave neighs/atom = 133.778
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.909461659068, Press = -4.33581936004614
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11098.943   -11098.943   -11252.266   -11252.266    296.61402    296.61402    69657.118    69657.118   -371.40194   -371.40194 
   12000   -11101.396   -11101.396   -11253.117   -11253.117    293.51528    293.51528    69645.399    69645.399   -332.97237   -332.97237 
Loop time of 29.3155 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.947 ns/day, 8.143 hours/ns, 34.112 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.653     | 28.653     | 28.653     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098553   | 0.098553   | 0.098553   |   0.0 |  0.34
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.50414    | 0.50414    | 0.50414    |   0.0 |  1.72
Other   |            | 0.06017    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5861 ave 5861 max 5861 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:  534874 ave 534874 max 534874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534874
Ave neighs/atom = 133.719
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 = 292.894212292862, Press = -0.433142128752796
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11101.396   -11101.396   -11253.117   -11253.117    293.51528    293.51528    69645.399    69645.399   -332.97237   -332.97237 
   13000   -11094.693   -11094.693       -11250       -11250    300.45187    300.45187     69618.58     69618.58    536.41817    536.41817 
Loop time of 29.9366 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.886 ns/day, 8.316 hours/ns, 33.404 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.469     | 29.469     | 29.469     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098496   | 0.098496   | 0.098496   |   0.0 |  0.33
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32888    | 0.32888    | 0.32888    |   0.0 |  1.10
Other   |            | 0.03981    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5854 ave 5854 max 5854 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:  535022 ave 535022 max 535022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535022
Ave neighs/atom = 133.756
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.00867365203, Press = -1.67856857540518
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11094.693   -11094.693       -11250       -11250    300.45187    300.45187     69618.58     69618.58    536.41817    536.41817 
   14000   -11100.787   -11100.787    -11254.51    -11254.51    297.38756    297.38756     69624.14     69624.14   -119.91391   -119.91391 
Loop time of 30.324 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.849 ns/day, 8.423 hours/ns, 32.977 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.905     | 29.905     | 29.905     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058474   | 0.058474   | 0.058474   |   0.0 |  0.19
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.34026    | 0.34026    | 0.34026    |   0.0 |  1.12
Other   |            | 0.02008    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 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:  535138 ave 535138 max 535138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535138
Ave neighs/atom = 133.785
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.034310570036, Press = -3.97048780129589
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11100.787   -11100.787    -11254.51    -11254.51    297.38756    297.38756     69624.14     69624.14   -119.91391   -119.91391 
   15000   -11103.421   -11103.421   -11251.843   -11251.843     287.1316     287.1316    69631.272    69631.272    12.035386    12.035386 
Loop time of 30.5147 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.831 ns/day, 8.476 hours/ns, 32.771 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.883     | 29.883     | 29.883     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058104   | 0.058104   | 0.058104   |   0.0 |  0.19
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.46975    | 0.46975    | 0.46975    |   0.0 |  1.54
Other   |            | 0.1042     |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5850 ave 5850 max 5850 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:  535132 ave 535132 max 535132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535132
Ave neighs/atom = 133.783
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.016180162073, Press = -2.28108817127388
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11103.421   -11103.421   -11251.843   -11251.843     287.1316     287.1316    69631.272    69631.272    12.035386    12.035386 
   16000    -11098.29    -11098.29   -11251.076   -11251.076    295.57679    295.57679    69722.577    69722.577   -1244.2109   -1244.2109 
Loop time of 30.3763 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.844 ns/day, 8.438 hours/ns, 32.920 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.514     | 29.514     | 29.514     |   0.0 | 97.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23914    | 0.23914    | 0.23914    |   0.0 |  0.79
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.60351    | 0.60351    | 0.60351    |   0.0 |  1.99
Other   |            | 0.02009    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5865 ave 5865 max 5865 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:  535090 ave 535090 max 535090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535090
Ave neighs/atom = 133.773
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
69628.543414202

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0