# 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 3.614939033985138*${_u_distance}
variable latticeconst_converted equal 3.614939033985138*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61493903398514
Lattice spacing in x,y,z = 3.61494 3.61494 3.61494
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.1494 36.1494 36.1494)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000452042 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouWadleyJohnson_2001_CuTa__MO_547744193826_000
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47239.2432625104    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47239.2432625104/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47239.2432625104/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47239.2432625104/(1*1*${_u_distance})
variable      V0_metal equal 47239.2432625104/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47239.2432625104*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47239.2432625104 Angstroms^3

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

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.39534
  ghost atom cutoff = 8.39534
  binsize = 4.19767, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.39534
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13987.768   -13987.768   -14159.977   -14159.977       333.15       333.15    47239.243    47239.243    3893.7429    3893.7429 
    1000    -13789.97    -13789.97   -13968.483   -13968.483     345.3461     345.3461    48738.794    48738.794   -988.21374   -988.21374 
Loop time of 33.915 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.548 ns/day, 9.421 hours/ns, 29.485 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.447     | 33.447     | 33.447     |   0.0 | 98.62
Neigh   | 0.038056   | 0.038056   | 0.038056   |   0.0 |  0.11
Comm    | 0.1055     | 0.1055     | 0.1055     |   0.0 |  0.31
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.26353    | 0.26353    | 0.26353    |   0.0 |  0.78
Other   |            | 0.06127    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  804684 ave 804684 max 804684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804684
Ave neighs/atom = 201.171
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -13789.97    -13789.97   -13968.483   -13968.483     345.3461     345.3461    48738.794    48738.794   -988.21374   -988.21374 
    2000   -13811.262   -13811.262   -13979.753   -13979.753    325.95814    325.95814    48635.902    48635.902   -734.71634   -734.71634 
Loop time of 35.5027 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.434 ns/day, 9.862 hours/ns, 28.167 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    | 34.919     | 34.919     | 34.919     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092257   | 0.092257   | 0.092257   |   0.0 |  0.26
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.46973    | 0.46973    | 0.46973    |   0.0 |  1.32
Other   |            | 0.02164    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  804040 ave 804040 max 804040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804040
Ave neighs/atom = 201.01
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13811.262   -13811.262   -13979.753   -13979.753    325.95814    325.95814    48635.902    48635.902   -734.71634   -734.71634 
    3000   -13798.046   -13798.046       -13972       -13972    336.52693    336.52693    48624.715    48624.715    1274.8493    1274.8493 
Loop time of 35.5509 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.430 ns/day, 9.875 hours/ns, 28.129 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.823     | 34.823     | 34.823     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11226    | 0.11226    | 0.11226    |   0.0 |  0.32
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.53392    | 0.53392    | 0.53392    |   0.0 |  1.50
Other   |            | 0.08131    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  805146 ave 805146 max 805146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805146
Ave neighs/atom = 201.286
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13798.046   -13798.046       -13972       -13972    336.52693    336.52693    48624.715    48624.715    1274.8493    1274.8493 
    4000   -13806.807   -13806.807   -13976.556   -13976.556    328.39103    328.39103    48585.867    48585.867     1536.403     1536.403 
Loop time of 31.2748 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.763 ns/day, 8.687 hours/ns, 31.975 timesteps/s
51.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.819     | 30.819     | 30.819     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11204    | 0.11204    | 0.11204    |   0.0 |  0.36
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.32246    | 0.32246    | 0.32246    |   0.0 |  1.03
Other   |            | 0.02121    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  805378 ave 805378 max 805378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805378
Ave neighs/atom = 201.345
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13806.807   -13806.807   -13976.556   -13976.556    328.39103    328.39103    48585.867    48585.867     1536.403     1536.403 
    5000   -13800.801   -13800.801    -13975.52    -13975.52    338.00651    338.00651    48661.652    48661.652   -228.16111   -228.16111 
Loop time of 32.1562 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.687 ns/day, 8.932 hours/ns, 31.098 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.658     | 31.658     | 31.658     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092063   | 0.092063   | 0.092063   |   0.0 |  0.29
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.34491    | 0.34491    | 0.34491    |   0.0 |  1.07
Other   |            | 0.06144    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  805752 ave 805752 max 805752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805752
Ave neighs/atom = 201.438
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 = 337.026311868308, Press = -400.959206204172
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13800.801   -13800.801    -13975.52    -13975.52    338.00651    338.00651    48661.652    48661.652   -228.16111   -228.16111 
    6000   -13802.932   -13802.932   -13975.832   -13975.832    334.48567    334.48567    48655.257    48655.257   -562.36491   -562.36491 
Loop time of 32.385 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.668 ns/day, 8.996 hours/ns, 30.878 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.943     | 31.943     | 31.943     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09243    | 0.09243    | 0.09243    |   0.0 |  0.29
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.32862    | 0.32862    | 0.32862    |   0.0 |  1.01
Other   |            | 0.02139    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  805142 ave 805142 max 805142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805142
Ave neighs/atom = 201.286
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 = 332.956724736985, Press = -13.2116834741818
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13802.932   -13802.932   -13975.832   -13975.832    334.48567    334.48567    48655.257    48655.257   -562.36491   -562.36491 
    7000   -13800.489   -13800.489   -13973.508   -13973.508    334.71555    334.71555    48703.697    48703.697   -1075.7671   -1075.7671 
Loop time of 32.0609 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.695 ns/day, 8.906 hours/ns, 31.191 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.638     | 31.638     | 31.638     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052438   | 0.052438   | 0.052438   |   0.0 |  0.16
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.30878    | 0.30878    | 0.30878    |   0.0 |  0.96
Other   |            | 0.06185    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  805186 ave 805186 max 805186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805186
Ave neighs/atom = 201.297
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.375339552024, Press = 4.6361195217749
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13800.489   -13800.489   -13973.508   -13973.508    334.71555    334.71555    48703.697    48703.697   -1075.7671   -1075.7671 
    8000   -13804.738   -13804.738   -13976.828   -13976.828    332.92046    332.92046    48691.164    48691.164   -1496.3087   -1496.3087 
Loop time of 31.9097 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.708 ns/day, 8.864 hours/ns, 31.338 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.389     | 31.389     | 31.389     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072088   | 0.072088   | 0.072088   |   0.0 |  0.23
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.40704    | 0.40704    | 0.40704    |   0.0 |  1.28
Other   |            | 0.04122    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  804764 ave 804764 max 804764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804764
Ave neighs/atom = 201.191
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.090697545131, Press = 8.30277521376239
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13804.738   -13804.738   -13976.828   -13976.828    332.92046    332.92046    48691.164    48691.164   -1496.3087   -1496.3087 
    9000   -13800.096   -13800.096   -13971.382   -13971.382     331.3636     331.3636    48678.775    48678.775   -239.73686   -239.73686 
Loop time of 32.2967 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.675 ns/day, 8.971 hours/ns, 30.963 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.874     | 31.874     | 31.874     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1128     | 0.1128     | 0.1128     |   0.0 |  0.35
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28834    | 0.28834    | 0.28834    |   0.0 |  0.89
Other   |            | 0.02121    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  804572 ave 804572 max 804572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804572
Ave neighs/atom = 201.143
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.162871383414, Press = -1.24369602822401
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13800.096   -13800.096   -13971.382   -13971.382     331.3636     331.3636    48678.775    48678.775   -239.73686   -239.73686 
   10000   -13797.043   -13797.043   -13971.538   -13971.538    337.57104    337.57104    48743.979    48743.979   -1610.6251   -1610.6251 
Loop time of 34.9615 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.471 ns/day, 9.712 hours/ns, 28.603 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.481     | 34.481     | 34.481     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1722     | 0.1722     | 0.1722     |   0.0 |  0.49
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.28727    | 0.28727    | 0.28727    |   0.0 |  0.82
Other   |            | 0.02142    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  804768 ave 804768 max 804768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804768
Ave neighs/atom = 201.192
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.233230539821, Press = -10.1623837444128
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13797.043   -13797.043   -13971.538   -13971.538    337.57104    337.57104    48743.979    48743.979   -1610.6251   -1610.6251 
   11000    -13802.95    -13802.95   -13977.426   -13977.426    337.53564    337.53564    48660.675    48660.675   -653.26473   -653.26473 
Loop time of 39.1373 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.208 ns/day, 10.871 hours/ns, 25.551 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    | 38.664     | 38.664     | 38.664     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05271    | 0.05271    | 0.05271    |   0.0 |  0.13
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.33891    | 0.33891    | 0.33891    |   0.0 |  0.87
Other   |            | 0.08142    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  804308 ave 804308 max 804308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804308
Ave neighs/atom = 201.077
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.4773540561, Press = -0.232828501947096
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -13802.95    -13802.95   -13977.426   -13977.426    337.53564    337.53564    48660.675    48660.675   -653.26473   -653.26473 
   12000   -13803.279   -13803.279   -13973.505   -13973.505    329.31397    329.31397    48640.279    48640.279    227.41937    227.41937 
Loop time of 45.5181 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.898 ns/day, 12.644 hours/ns, 21.969 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.807     | 44.807     | 44.807     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13437    | 0.13437    | 0.13437    |   0.0 |  0.30
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.46482    | 0.46482    | 0.46482    |   0.0 |  1.02
Other   |            | 0.1114     |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  804716 ave 804716 max 804716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804716
Ave neighs/atom = 201.179
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.334633725193, Press = -1.92201462357122
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13803.279   -13803.279   -13973.505   -13973.505    329.31397    329.31397    48640.279    48640.279    227.41937    227.41937 
   13000   -13801.598   -13801.598       -13972       -13972    329.65517    329.65517    48712.078    48712.078   -1305.4671   -1305.4671 
Loop time of 43.6077 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.981 ns/day, 12.113 hours/ns, 22.932 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    | 42.927     | 42.927     | 42.927     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092817   | 0.092817   | 0.092817   |   0.0 |  0.21
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.46598    | 0.46598    | 0.46598    |   0.0 |  1.07
Other   |            | 0.1216     |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  805218 ave 805218 max 805218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805218
Ave neighs/atom = 201.304
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.227626649474, Press = -4.15505662963418
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13801.598   -13801.598       -13972       -13972    329.65517    329.65517    48712.078    48712.078   -1305.4671   -1305.4671 
   14000   -13809.463   -13809.463   -13981.008   -13981.008    331.86726    331.86726    48682.096    48682.096   -1785.5903   -1785.5903 
Loop time of 44.0551 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.961 ns/day, 12.238 hours/ns, 22.699 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.411     | 43.411     | 43.411     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13328    | 0.13328    | 0.13328    |   0.0 |  0.30
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43695    | 0.43695    | 0.43695    |   0.0 |  0.99
Other   |            | 0.07364    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  804518 ave 804518 max 804518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804518
Ave neighs/atom = 201.13
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
48648.0204204288

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0