# 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 3.614999994635582*${_u_distance}
variable latticeconst_converted equal 3.614999994635582*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61499999463558
Lattice spacing in x,y,z = 3.615 3.615 3.615
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.15 36.15 36.15)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000473022 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_WilliamsMishinHamilton_2006_CuAg__MO_128703483589_005
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 47241.6331646897    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6331646897/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6331646897/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6331646897/(1*1*${_u_distance})
variable      V0_metal equal 47241.6331646897/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47241.6331646897*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47241.6331646897 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 = 7.99501
  ghost atom cutoff = 7.99501
  binsize = 3.99751, bins = 10 10 10
  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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13987.791   -13987.791       -14160       -14160       333.15       333.15    47241.633    47241.633    3893.6271    3893.6271 
    1000   -13800.465   -13800.465   -13977.244   -13977.244    341.99121    341.99121    47982.959    47982.959    937.52123    937.52123 
Loop time of 36.5075 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.367 ns/day, 10.141 hours/ns, 27.392 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.931     | 35.931     | 35.931     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15507    | 0.15507    | 0.15507    |   0.0 |  0.42
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.35937    | 0.35937    | 0.35937    |   0.0 |  0.98
Other   |            | 0.06176    |            |       |  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:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13800.465   -13800.465   -13977.244   -13977.244    341.99121    341.99121    47982.959    47982.959    937.52123    937.52123 
    2000   -13817.337   -13817.337   -13987.681   -13987.681    329.54257    329.54257    47989.947    47989.947   -630.30289   -630.30289 
Loop time of 38.3188 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.255 ns/day, 10.644 hours/ns, 26.097 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.765     | 37.765     | 37.765     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13486    | 0.13486    | 0.13486    |   0.0 |  0.35
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.35663    | 0.35663    | 0.35663    |   0.0 |  0.93
Other   |            | 0.06188    |            |       |  0.16

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:  716046 ave 716046 max 716046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716046
Ave neighs/atom = 179.012
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13817.337   -13817.337   -13987.681   -13987.681    329.54257    329.54257    47989.947    47989.947   -630.30289   -630.30289 
    3000   -13806.479   -13806.479   -13977.416   -13977.416    330.68937    330.68937    48035.358    48035.358   -824.13483   -824.13483 
Loop time of 38.2479 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.259 ns/day, 10.624 hours/ns, 26.145 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.638     | 37.638     | 37.638     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14432    | 0.14432    | 0.14432    |   0.0 |  0.38
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.38215    | 0.38215    | 0.38215    |   0.0 |  1.00
Other   |            | 0.08319    |            |       |  0.22

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:  715570 ave 715570 max 715570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715570
Ave neighs/atom = 178.893
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13806.479   -13806.479   -13977.416   -13977.416    330.68937    330.68937    48035.358    48035.358   -824.13483   -824.13483 
    4000   -13817.179   -13817.179   -13985.606   -13985.606    325.83331    325.83331    47969.732    47969.732    229.34517    229.34517 
Loop time of 36.9361 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.339 ns/day, 10.260 hours/ns, 27.074 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.343     | 36.343     | 36.343     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11475    | 0.11475    | 0.11475    |   0.0 |  0.31
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.43675    | 0.43675    | 0.43675    |   0.0 |  1.18
Other   |            | 0.04197    |            |       |  0.11

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:  715598 ave 715598 max 715598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715598
Ave neighs/atom = 178.899
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13817.179   -13817.179   -13985.606   -13985.606    325.83331    325.83331    47969.732    47969.732    229.34517    229.34517 
    5000   -13806.656   -13806.656   -13981.335   -13981.335    337.92973    337.92973    47957.501    47957.501    1138.6928    1138.6928 
Loop time of 35.3788 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.442 ns/day, 9.827 hours/ns, 28.266 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.774     | 34.774     | 34.774     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17495    | 0.17495    | 0.17495    |   0.0 |  0.49
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40769    | 0.40769    | 0.40769    |   0.0 |  1.15
Other   |            | 0.02186    |            |       |  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:  715444 ave 715444 max 715444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715444
Ave neighs/atom = 178.861
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 = 338.576380273054, Press = -49.3709624481549
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13806.656   -13806.656   -13981.335   -13981.335    337.92973    337.92973    47957.501    47957.501    1138.6928    1138.6928 
    6000   -13815.255   -13815.255   -13983.671   -13983.671    325.81141    325.81141    47984.342    47984.342   -46.381262   -46.381262 
Loop time of 35.6849 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.421 ns/day, 9.912 hours/ns, 28.023 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.103     | 35.103     | 35.103     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13451    | 0.13451    | 0.13451    |   0.0 |  0.38
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4255     | 0.4255     | 0.4255     |   0.0 |  1.19
Other   |            | 0.02192    |            |       |  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:  716350 ave 716350 max 716350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716350
Ave neighs/atom = 179.088
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 = 333.173673070168, Press = 52.9298774039538
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13815.255   -13815.255   -13983.671   -13983.671    325.81141    325.81141    47984.342    47984.342   -46.381262   -46.381262 
    7000   -13809.037   -13809.037   -13982.056   -13982.056    334.71758    334.71758    48073.518    48073.518   -2447.9263   -2447.9263 
Loop time of 34.7318 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.488 ns/day, 9.648 hours/ns, 28.792 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.262     | 34.262     | 34.262     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074388   | 0.074388   | 0.074388   |   0.0 |  0.21
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36042    | 0.36042    | 0.36042    |   0.0 |  1.04
Other   |            | 0.03461    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  715676 ave 715676 max 715676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715676
Ave neighs/atom = 178.919
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 = 333.474069455887, Press = -3.36657246013194
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13809.037   -13809.037   -13982.056   -13982.056    334.71758    334.71758    48073.518    48073.518   -2447.9263   -2447.9263 
    8000    -13806.16    -13806.16   -13981.029   -13981.029    338.29555    338.29555    48014.741    48014.741   -532.67761   -532.67761 
Loop time of 33.4189 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.585 ns/day, 9.283 hours/ns, 29.923 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.981     | 32.981     | 32.981     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13538    | 0.13538    | 0.13538    |   0.0 |  0.41
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.28048    | 0.28048    | 0.28048    |   0.0 |  0.84
Other   |            | 0.02166    |            |       |  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:  714650 ave 714650 max 714650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714650
Ave neighs/atom = 178.662
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 = 333.195810254574, Press = -13.6146630649699
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -13806.16    -13806.16   -13981.029   -13981.029    338.29555    338.29555    48014.741    48014.741   -532.67761   -532.67761 
    9000   -13814.755   -13814.755   -13985.677   -13985.677    330.65968    330.65968     47926.52     47926.52    1515.0822    1515.0822 
Loop time of 34.4686 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.507 ns/day, 9.575 hours/ns, 29.012 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.039     | 34.039     | 34.039     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11584    | 0.11584    | 0.11584    |   0.0 |  0.34
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.27247    | 0.27247    | 0.27247    |   0.0 |  0.79
Other   |            | 0.04169    |            |       |  0.12

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:  715306 ave 715306 max 715306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715306
Ave neighs/atom = 178.827
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 = 333.319293888172, Press = -3.23281882111032
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13814.755   -13814.755   -13985.677   -13985.677    330.65968    330.65968     47926.52     47926.52    1515.0822    1515.0822 
   10000   -13803.409   -13803.409   -13978.229   -13978.229    338.20118    338.20118    47973.017    47973.017    1018.0891    1018.0891 
Loop time of 33.6621 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.567 ns/day, 9.351 hours/ns, 29.707 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    | 33.11      | 33.11      | 33.11      |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075034   | 0.075034   | 0.075034   |   0.0 |  0.22
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.4348     | 0.4348     | 0.4348     |   0.0 |  1.29
Other   |            | 0.04203    |            |       |  0.12

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:  716052 ave 716052 max 716052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716052
Ave neighs/atom = 179.013
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 = 333.590326597292, Press = 4.9943116436377
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13803.409   -13803.409   -13978.229   -13978.229    338.20118    338.20118    47973.017    47973.017    1018.0891    1018.0891 
   11000   -13811.734   -13811.734   -13983.051   -13983.051    331.42313    331.42313    48011.656    48011.656   -703.92806   -703.92806 
Loop time of 33.0755 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.612 ns/day, 9.188 hours/ns, 30.234 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.579     | 32.579     | 32.579     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12478    | 0.12478    | 0.12478    |   0.0 |  0.38
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35055    | 0.35055    | 0.35055    |   0.0 |  1.06
Other   |            | 0.0216     |            |       |  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:  716030 ave 716030 max 716030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716030
Ave neighs/atom = 179.007
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 = 333.684746909878, Press = 3.32240104974912
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13811.734   -13811.734   -13983.051   -13983.051    331.42313    331.42313    48011.656    48011.656   -703.92806   -703.92806 
   12000   -13812.751   -13812.751   -13986.503   -13986.503    336.13592    336.13592    48021.847    48021.847    -1335.131    -1335.131 
Loop time of 31.9003 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.708 ns/day, 8.861 hours/ns, 31.348 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.42      | 31.42      | 31.42      |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11619    | 0.11619    | 0.11619    |   0.0 |  0.36
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.30224    | 0.30224    | 0.30224    |   0.0 |  0.95
Other   |            | 0.06219    |            |       |  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:  715382 ave 715382 max 715382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715382
Ave neighs/atom = 178.845
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 = 333.774581107616, Press = -5.37488768217747
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13812.751   -13812.751   -13986.503   -13986.503    336.13592    336.13592    48021.847    48021.847    -1335.131    -1335.131 
   13000   -13814.631   -13814.631   -13986.432   -13986.432     332.3601     332.3601    47923.215    47923.215     1540.344     1540.344 
Loop time of 33.436 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.584 ns/day, 9.288 hours/ns, 29.908 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    | 32.973     | 32.973     | 32.973     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1094     | 0.1094     | 0.1094     |   0.0 |  0.33
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.3318     | 0.3318     | 0.3318     |   0.0 |  0.99
Other   |            | 0.02227    |            |       |  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:  715026 ave 715026 max 715026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715026
Ave neighs/atom = 178.756
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 = 333.683927057969, Press = -7.44445630127133
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13814.631   -13814.631   -13986.432   -13986.432     332.3601     332.3601    47923.215    47923.215     1540.344     1540.344 
   14000   -13810.423   -13810.423   -13983.999   -13983.999    335.79306    335.79306    47929.235    47929.235    1654.8883    1654.8883 
Loop time of 33.4026 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.587 ns/day, 9.278 hours/ns, 29.938 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.963     | 32.963     | 32.963     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07445    | 0.07445    | 0.07445    |   0.0 |  0.22
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.32308    | 0.32308    | 0.32308    |   0.0 |  0.97
Other   |            | 0.04206    |            |       |  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:  716242 ave 716242 max 716242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716242
Ave neighs/atom = 179.06
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"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.616215631462, Press = 5.54152290594569
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13810.423   -13810.423   -13983.999   -13983.999    335.79306    335.79306    47929.235    47929.235    1654.8883    1654.8883 
   15000   -13811.077   -13811.077   -13985.938   -13985.938    338.28088    338.28088    48002.343    48002.343   -688.85742   -688.85742 
Loop time of 31.7215 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.724 ns/day, 8.812 hours/ns, 31.524 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    | 31.262     | 31.262     | 31.262     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077508   | 0.077508   | 0.077508   |   0.0 |  0.24
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.34044    | 0.34044    | 0.34044    |   0.0 |  1.07
Other   |            | 0.04183    |            |       |  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:  716532 ave 716532 max 716532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716532
Ave neighs/atom = 179.133
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 = 333.510617209686, Press = 2.59240108776338
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13811.077   -13811.077   -13985.938   -13985.938    338.28088    338.28088    48002.343    48002.343   -688.85742   -688.85742 
   16000    -13813.81    -13813.81   -13984.389   -13984.389    329.99621    329.99621     48002.96     48002.96   -606.81138   -606.81138 
Loop time of 33.9365 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.546 ns/day, 9.427 hours/ns, 29.467 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.299     | 33.299     | 33.299     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13475    | 0.13475    | 0.13475    |   0.0 |  0.40
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.44148    | 0.44148    | 0.44148    |   0.0 |  1.30
Other   |            | 0.06167    |            |       |  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:  715576 ave 715576 max 715576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715576
Ave neighs/atom = 178.894
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
47986.448320606

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0