# 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 5.143477164208889*${_u_distance}
variable latticeconst_converted equal 5.143477164208889*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.14347716420889
Lattice spacing in x,y,z = 5.14348 5.14348 5.14348
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (51.4348 51.4348 51.4348)
  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 173.04*${_u_mass}
variable mass_converted equal 173.04*1

# specify which KIM Model to use
pair_style    kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
pair_coeff    * * Yb
mass          1 ${mass_converted}
mass          1 173.04

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 136072.526342787    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 136072.526342787/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 136072.526342787/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 136072.526342787/(1*1*${_u_distance})
variable      V0_metal equal 136072.526342787/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 136072.526342787*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 136072.526342787 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 20.5307
  ghost atom cutoff = 20.5307
  binsize = 10.2653, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 20.5307
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -4211.3812   -4211.3812   -4342.2373   -4342.2373       253.15       253.15    136072.53    136072.53    1027.1702    1027.1702 
    1000   -4061.1974   -4061.1974    -4193.597    -4193.597    256.13596    256.13596     139412.2     139412.2    473.57067    473.57067 
Loop time of 55.3837 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.560 ns/day, 15.384 hours/ns, 18.056 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.564     | 54.564     | 54.564     |   0.0 | 98.52
Neigh   | 0.15012    | 0.15012    | 0.15012    |   0.0 |  0.27
Comm    | 0.19387    | 0.19387    | 0.19387    |   0.0 |  0.35
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.36902    | 0.36902    | 0.36902    |   0.0 |  0.67
Other   |            | 0.1065     |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17511 ave 17511 max 17511 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:  4.13534e+06 ave 4.13534e+06 max 4.13534e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4135338
Ave neighs/atom = 1033.83
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -4061.1974   -4061.1974    -4193.597    -4193.597    256.13596    256.13596     139412.2     139412.2    473.57067    473.57067 
    2000   -4074.2602   -4074.2602   -4210.4464   -4210.4464    263.46154    263.46154    139276.61    139276.61   -143.77245   -143.77245 
Loop time of 52.5264 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.645 ns/day, 14.591 hours/ns, 19.038 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.771     | 51.771     | 51.771     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29864    | 0.29864    | 0.29864    |   0.0 |  0.57
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.4109     | 0.4109     | 0.4109     |   0.0 |  0.78
Other   |            | 0.04631    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17495 ave 17495 max 17495 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:  4.13477e+06 ave 4.13477e+06 max 4.13477e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4134774
Ave neighs/atom = 1033.69
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) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -4074.2602   -4074.2602   -4210.4464   -4210.4464    263.46154    263.46154    139276.61    139276.61   -143.77245   -143.77245 
    3000   -4074.2804   -4074.2804   -4203.7208   -4203.7208    250.41122    250.41122     139376.6     139376.6   -76.392895   -76.392895 
Loop time of 53.949 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.602 ns/day, 14.986 hours/ns, 18.536 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.4       | 53.4       | 53.4       |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14239    | 0.14239    | 0.14239    |   0.0 |  0.26
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.34012    | 0.34012    | 0.34012    |   0.0 |  0.63
Other   |            | 0.06631    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17483 ave 17483 max 17483 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:  4.14798e+06 ave 4.14798e+06 max 4.14798e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4147980
Ave neighs/atom = 1036.99
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) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -4074.2804   -4074.2804   -4203.7208   -4203.7208    250.41122    250.41122     139376.6     139376.6   -76.392895   -76.392895 
    4000   -4076.1661   -4076.1661   -4206.5788   -4206.5788    252.29207    252.29207    139272.67    139272.67    55.564125    55.564125 
Loop time of 51.2063 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.687 ns/day, 14.224 hours/ns, 19.529 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.557     | 50.557     | 50.557     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26347    | 0.26347    | 0.26347    |   0.0 |  0.51
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.33943    | 0.33943    | 0.33943    |   0.0 |  0.66
Other   |            | 0.04663    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17490 ave 17490 max 17490 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:  4.14067e+06 ave 4.14067e+06 max 4.14067e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4140672
Ave neighs/atom = 1035.17
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) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -4076.1661   -4076.1661   -4206.5788   -4206.5788    252.29207    252.29207    139272.67    139272.67    55.564125    55.564125 
    5000   -4072.4837   -4072.4837   -4207.7488   -4207.7488    261.67955    261.67955    139154.88    139154.88    349.91045    349.91045 
Loop time of 50.5956 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.708 ns/day, 14.054 hours/ns, 19.765 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    | 49.884     | 49.884     | 49.884     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32369    | 0.32369    | 0.32369    |   0.0 |  0.64
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32091    | 0.32091    | 0.32091    |   0.0 |  0.63
Other   |            | 0.06663    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17490 ave 17490 max 17490 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:  4.14454e+06 ave 4.14454e+06 max 4.14454e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4144542
Ave neighs/atom = 1036.14
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 = 257.402083218036, Press = -114.377654303101
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -4072.4837   -4072.4837   -4207.7488   -4207.7488    261.67955    261.67955    139154.88    139154.88    349.91045    349.91045 
    6000    -4076.816    -4076.816   -4205.8103   -4205.8103    249.54823    249.54823    139317.33    139317.33   -33.454677   -33.454677 
Loop time of 50.2844 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.718 ns/day, 13.968 hours/ns, 19.887 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.735     | 49.735     | 49.735     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20259    | 0.20259    | 0.20259    |   0.0 |  0.40
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30034    | 0.30034    | 0.30034    |   0.0 |  0.60
Other   |            | 0.04659    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17494 ave 17494 max 17494 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:  4.15182e+06 ave 4.15182e+06 max 4.15182e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4151820
Ave neighs/atom = 1037.95
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 = 253.319611238714, Press = -2.54285290569805
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -4076.816    -4076.816   -4205.8103   -4205.8103    249.54823    249.54823    139317.33    139317.33   -33.454677   -33.454677 
    7000   -4073.1036   -4073.1036   -4204.2143   -4204.2143    253.64247    253.64247     139416.6     139416.6   -187.19593   -187.19593 
Loop time of 51.2179 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.687 ns/day, 14.227 hours/ns, 19.524 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.626     | 50.626     | 50.626     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20185    | 0.20185    | 0.20185    |   0.0 |  0.39
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.36359    | 0.36359    | 0.36359    |   0.0 |  0.71
Other   |            | 0.02616    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17515 ave 17515 max 17515 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:  4.14197e+06 ave 4.14197e+06 max 4.14197e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4141970
Ave neighs/atom = 1035.49
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 = 253.379595783049, Press = -4.7350252672109
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -4073.1036   -4073.1036   -4204.2143   -4204.2143    253.64247    253.64247     139416.6     139416.6   -187.19593   -187.19593 
    8000   -4074.9955   -4074.9955   -4206.6251   -4206.6251     254.6463     254.6463    139294.17    139294.17    5.0022136    5.0022136 
Loop time of 50.0598 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.726 ns/day, 13.905 hours/ns, 19.976 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.367     | 49.367     | 49.367     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2345     | 0.2345     | 0.2345     |   0.0 |  0.47
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.37494    | 0.37494    | 0.37494    |   0.0 |  0.75
Other   |            | 0.08357    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17494 ave 17494 max 17494 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:  4.14109e+06 ave 4.14109e+06 max 4.14109e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4141086
Ave neighs/atom = 1035.27
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 = 253.166594218826, Press = 1.25446703713517
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -4074.9955   -4074.9955   -4206.6251   -4206.6251     254.6463     254.6463    139294.17    139294.17    5.0022136    5.0022136 
    9000   -4072.4141   -4072.4141   -4201.8324   -4201.8324    250.36849    250.36849    139367.07    139367.07    80.865739    80.865739 
Loop time of 49.6564 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.740 ns/day, 13.793 hours/ns, 20.138 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.066     | 49.066     | 49.066     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27991    | 0.27991    | 0.27991    |   0.0 |  0.56
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.2643     | 0.2643     | 0.2643     |   0.0 |  0.53
Other   |            | 0.0464     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17490 ave 17490 max 17490 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:  4.14417e+06 ave 4.14417e+06 max 4.14417e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4144174
Ave neighs/atom = 1036.04
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 = 253.111038026916, Press = -0.703220247879874
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -4072.4141   -4072.4141   -4201.8324   -4201.8324    250.36849    250.36849    139367.07    139367.07    80.865739    80.865739 
   10000   -4074.5455   -4074.5455    -4206.576    -4206.576    255.42209    255.42209    139399.71    139399.71   -278.53451   -278.53451 
Loop time of 48.7719 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.772 ns/day, 13.548 hours/ns, 20.504 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.158     | 48.158     | 48.158     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2228     | 0.2228     | 0.2228     |   0.0 |  0.46
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.32442    | 0.32442    | 0.32442    |   0.0 |  0.67
Other   |            | 0.06635    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17538 ave 17538 max 17538 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:  4.13825e+06 ave 4.13825e+06 max 4.13825e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4138248
Ave neighs/atom = 1034.56
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 = 253.20201219093, Press = -0.555049661947292
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -4074.5455   -4074.5455    -4206.576    -4206.576    255.42209    255.42209    139399.71    139399.71   -278.53451   -278.53451 
   11000   -4074.2592   -4074.2592   -4203.9109   -4203.9109    250.82001    250.82001    139437.87    139437.87   -240.44878   -240.44878 
Loop time of 47.4249 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.822 ns/day, 13.174 hours/ns, 21.086 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.937     | 46.937     | 46.937     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16342    | 0.16342    | 0.16342    |   0.0 |  0.34
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.25813    | 0.25813    | 0.25813    |   0.0 |  0.54
Other   |            | 0.06638    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17482 ave 17482 max 17482 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:  4.14247e+06 ave 4.14247e+06 max 4.14247e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4142468
Ave neighs/atom = 1035.62
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 = 253.125122162597, Press = -1.34732399858688
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -4074.2592   -4074.2592   -4203.9109   -4203.9109    250.82001    250.82001    139437.87    139437.87   -240.44878   -240.44878 
   12000   -4074.5075   -4074.5075   -4205.7898   -4205.7898    253.97466    253.97466    139171.33    139171.33    394.39229    394.39229 
Loop time of 47.6387 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.814 ns/day, 13.233 hours/ns, 20.991 timesteps/s
50.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.006     | 47.006     | 47.006     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20272    | 0.20272    | 0.20272    |   0.0 |  0.43
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36375    | 0.36375    | 0.36375    |   0.0 |  0.76
Other   |            | 0.06657    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17521 ave 17521 max 17521 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:  4.13843e+06 ave 4.13843e+06 max 4.13843e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4138434
Ave neighs/atom = 1034.61
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 = 253.120898593553, Press = -0.772104705886858
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -4074.5075   -4074.5075   -4205.7898   -4205.7898    253.97466    253.97466    139171.33    139171.33    394.39229    394.39229 
   13000   -4077.8655   -4077.8655   -4207.2617   -4207.2617    250.32569    250.32569    139125.41    139125.41    416.22112    416.22112 
Loop time of 49.8064 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.735 ns/day, 13.835 hours/ns, 20.078 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.065     | 49.065     | 49.065     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2514     | 0.2514     | 0.2514     |   0.0 |  0.50
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.46332    | 0.46332    | 0.46332    |   0.0 |  0.93
Other   |            | 0.02675    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17514 ave 17514 max 17514 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:  4.14904e+06 ave 4.14904e+06 max 4.14904e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4149038
Ave neighs/atom = 1037.26
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 = 253.106822406872, Press = 2.33790044580231
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -4077.8655   -4077.8655   -4207.2617   -4207.2617    250.32569    250.32569    139125.41    139125.41    416.22112    416.22112 
   14000   -4069.8761   -4069.8761    -4202.257    -4202.257    256.09985    256.09985    139549.61    139549.61   -440.08257   -440.08257 
Loop time of 50.9871 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.695 ns/day, 14.163 hours/ns, 19.613 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.31      | 50.31      | 50.31      |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2227     | 0.2227     | 0.2227     |   0.0 |  0.44
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.40771    | 0.40771    | 0.40771    |   0.0 |  0.80
Other   |            | 0.04626    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17531 ave 17531 max 17531 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:  4.15222e+06 ave 4.15222e+06 max 4.15222e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4152224
Ave neighs/atom = 1038.06
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
139327.181542654

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0