# 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 3.9200808867812147*${_u_distance}
variable latticeconst_converted equal 3.9200808867812147*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.92008088678121
Lattice spacing in x,y,z = 3.92008 3.92008 3.92008
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.2008 39.2008 39.2008)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0204141 secs

variable mass_converted equal 195.078*${_u_mass}
variable mass_converted equal 195.078*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouWadleyJohnson_2001_Pt__MO_102190350384_005
pair_coeff    * * Pt
mass          1 ${mass_converted}
mass          1 195.078

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 60240.0168928467    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60240.0168928467/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60240.0168928467/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60240.0168928467/(1*1*${_u_distance})
variable      V0_metal equal 60240.0168928467/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60240.0168928467*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60240.0168928467 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 8.19819
  ghost atom cutoff = 8.19819
  binsize = 4.0991, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.19819
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -22918.119   -22918.119   -23079.989   -23079.989       313.15       313.15    60240.017    60240.017    2902.4334    2902.4334 
    1000   -22729.814   -22729.814   -22897.243   -22897.243    323.90356    323.90356    60924.469    60924.469    1371.6976    1371.6976 
Loop time of 24.169 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.575 ns/day, 6.714 hours/ns, 41.375 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    | 23.752     | 23.752     | 23.752     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0932     | 0.0932     | 0.0932     |   0.0 |  0.39
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.3026     | 0.3026     | 0.3026     |   0.0 |  1.25
Other   |            | 0.02117    |            |       |  0.09

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:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -22729.814   -22729.814   -22897.243   -22897.243    323.90356    323.90356    60924.469    60924.469    1371.6976    1371.6976 
    2000   -22752.819   -22752.819   -22901.364   -22901.364    287.36908    287.36908    60987.401    60987.401   -2256.8632   -2256.8632 
Loop time of 25.5943 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.376 ns/day, 7.110 hours/ns, 39.071 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    | 24.991     | 24.991     | 24.991     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20084    | 0.20084    | 0.20084    |   0.0 |  0.78
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.36132    | 0.36132    | 0.36132    |   0.0 |  1.41
Other   |            | 0.04124    |            |       |  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:  573818 ave 573818 max 573818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573818
Ave neighs/atom = 143.454
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -22752.819   -22752.819   -22901.364   -22901.364    287.36908    287.36908    60987.401    60987.401   -2256.8632   -2256.8632 
    3000   -22739.472   -22739.472   -22903.191   -22903.191    316.72469    316.72469    60950.199    60950.199   -838.75115   -838.75115 
Loop time of 26.0647 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.315 ns/day, 7.240 hours/ns, 38.366 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    | 25.576     | 25.576     | 25.576     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12425    | 0.12425    | 0.12425    |   0.0 |  0.48
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.34279    | 0.34279    | 0.34279    |   0.0 |  1.32
Other   |            | 0.02123    |            |       |  0.08

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:  572272 ave 572272 max 572272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572272
Ave neighs/atom = 143.068
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -22739.472   -22739.472   -22903.191   -22903.191    316.72469    316.72469    60950.199    60950.199   -838.75115   -838.75115 
    4000   -22750.156   -22750.156   -22910.102   -22910.102    309.42625    309.42625    60899.264    60899.264    351.96258    351.96258 
Loop time of 26.1176 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.308 ns/day, 7.255 hours/ns, 38.288 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.601     | 25.601     | 25.601     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17391    | 0.17391    | 0.17391    |   0.0 |  0.67
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.32195    | 0.32195    | 0.32195    |   0.0 |  1.23
Other   |            | 0.0212     |            |       |  0.08

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:  572336 ave 572336 max 572336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572336
Ave neighs/atom = 143.084
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -22750.156   -22750.156   -22910.102   -22910.102    309.42625    309.42625    60899.264    60899.264    351.96258    351.96258 
    5000   -22748.314   -22748.314   -22909.126   -22909.126    311.10056    311.10056    60880.837    60880.837    1174.4744    1174.4744 
Loop time of 26.044 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.317 ns/day, 7.234 hours/ns, 38.397 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    | 25.526     | 25.526     | 25.526     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11405    | 0.11405    | 0.11405    |   0.0 |  0.44
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36297    | 0.36297    | 0.36297    |   0.0 |  1.39
Other   |            | 0.04108    |            |       |  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:  572466 ave 572466 max 572466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572466
Ave neighs/atom = 143.117
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 = 314.846522559058, Press = 265.700909228295
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -22748.314   -22748.314   -22909.126   -22909.126    311.10056    311.10056    60880.837    60880.837    1174.4744    1174.4744 
    6000   -22749.547   -22749.547    -22909.36    -22909.36     309.1685     309.1685    60918.495    60918.495   -450.63734   -450.63734 
Loop time of 25.0371 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.451 ns/day, 6.955 hours/ns, 39.941 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.446     | 24.446     | 24.446     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1634     | 0.1634     | 0.1634     |   0.0 |  0.65
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.38615    | 0.38615    | 0.38615    |   0.0 |  1.54
Other   |            | 0.04139    |            |       |  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:  572940 ave 572940 max 572940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572940
Ave neighs/atom = 143.235
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 = 313.261069113516, Press = -23.100805150964
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -22749.547   -22749.547    -22909.36    -22909.36     309.1685     309.1685    60918.495    60918.495   -450.63734   -450.63734 
    7000   -22743.892   -22743.892   -22908.958   -22908.958    319.33107    319.33107     60911.46     60911.46   -103.84853   -103.84853 
Loop time of 25.3432 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.409 ns/day, 7.040 hours/ns, 39.458 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    | 24.87      | 24.87      | 24.87      |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1035     | 0.1035     | 0.1035     |   0.0 |  0.41
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.30816    | 0.30816    | 0.30816    |   0.0 |  1.22
Other   |            | 0.0613     |            |       |  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:  572684 ave 572684 max 572684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572684
Ave neighs/atom = 143.171
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 = 313.189560316206, Press = -29.7095311199829
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -22743.892   -22743.892   -22908.958   -22908.958    319.33107    319.33107     60911.46     60911.46   -103.84853   -103.84853 
    8000     -22743.3     -22743.3    -22908.07    -22908.07    318.75999    318.75999    60859.822    60859.822    2154.0433    2154.0433 
Loop time of 25.459 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.394 ns/day, 7.072 hours/ns, 39.279 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.016     | 25.016     | 25.016     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1464     | 0.1464     | 0.1464     |   0.0 |  0.58
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.27492    | 0.27492    | 0.27492    |   0.0 |  1.08
Other   |            | 0.02119    |            |       |  0.08

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:  572232 ave 572232 max 572232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572232
Ave neighs/atom = 143.058
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 = 313.229593397647, Press = -11.0779240220152
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000     -22743.3     -22743.3    -22908.07    -22908.07    318.75999    318.75999    60859.822    60859.822    2154.0433    2154.0433 
    9000   -22747.187   -22747.187   -22910.343   -22910.343    315.63718    315.63718    60855.233    60855.233    2097.6073    2097.6073 
Loop time of 25.6728 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.365 ns/day, 7.131 hours/ns, 38.952 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    | 25.132     | 25.132     | 25.132     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15352    | 0.15352    | 0.15352    |   0.0 |  0.60
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32594    | 0.32594    | 0.32594    |   0.0 |  1.27
Other   |            | 0.06129    |            |       |  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:  573146 ave 573146 max 573146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573146
Ave neighs/atom = 143.286
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 = 312.986308759229, Press = -3.05447746416747
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -22747.187   -22747.187   -22910.343   -22910.343    315.63718    315.63718    60855.233    60855.233    2097.6073    2097.6073 
   10000   -22743.975   -22743.975   -22911.301   -22911.301    323.70281    323.70281    60901.302    60901.302   -132.47771   -132.47771 
Loop time of 23.6359 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.655 ns/day, 6.566 hours/ns, 42.309 timesteps/s
51.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.076     | 23.076     | 23.076     |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13391    | 0.13391    | 0.13391    |   0.0 |  0.57
Output  | 0.017261   | 0.017261   | 0.017261   |   0.0 |  0.07
Modify  | 0.36748    | 0.36748    | 0.36748    |   0.0 |  1.55
Other   |            | 0.04147    |            |       |  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:  572728 ave 572728 max 572728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572728
Ave neighs/atom = 143.182
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 = 313.168748180142, Press = -1.61152958360138
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -22743.975   -22743.975   -22911.301   -22911.301    323.70281    323.70281    60901.302    60901.302   -132.47771   -132.47771 
   11000   -22748.247   -22748.247   -22907.588   -22907.588     308.2556     308.2556    60883.699    60883.699    1136.5712    1136.5712 
Loop time of 25.026 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.452 ns/day, 6.952 hours/ns, 39.958 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    | 24.664     | 24.664     | 24.664     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073619   | 0.073619   | 0.073619   |   0.0 |  0.29
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.2667     | 0.2667     | 0.2667     |   0.0 |  1.07
Other   |            | 0.02119    |            |       |  0.08

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:  572206 ave 572206 max 572206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572206
Ave neighs/atom = 143.052
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 = 313.261643107962, Press = -6.3794250068345
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -22748.247   -22748.247   -22907.588   -22907.588     308.2556     308.2556    60883.699    60883.699    1136.5712    1136.5712 
   12000   -22745.555   -22745.555   -22907.274   -22907.274    312.85462    312.85462    60897.244    60897.244    612.57793    612.57793 
Loop time of 24.5336 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.522 ns/day, 6.815 hours/ns, 40.760 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.021     | 24.021     | 24.021     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073681   | 0.073681   | 0.073681   |   0.0 |  0.30
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.37674    | 0.37674    | 0.37674    |   0.0 |  1.54
Other   |            | 0.06181    |            |       |  0.25

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:  572504 ave 572504 max 572504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572504
Ave neighs/atom = 143.126
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 = 313.176612368618, Press = -3.16517541309161
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -22745.555   -22745.555   -22907.274   -22907.274    312.85462    312.85462    60897.244    60897.244    612.57793    612.57793 
   13000   -22749.853   -22749.853   -22907.239   -22907.239    304.47384    304.47384    60919.194    60919.194   -297.29991   -297.29991 
Loop time of 24.4222 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.538 ns/day, 6.784 hours/ns, 40.946 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.84      | 23.84      | 23.84      |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19382    | 0.19382    | 0.19382    |   0.0 |  0.79
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.36733    | 0.36733    | 0.36733    |   0.0 |  1.50
Other   |            | 0.02119    |            |       |  0.09

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:  572418 ave 572418 max 572418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572418
Ave neighs/atom = 143.105
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 = 312.880409112303, Press = -3.15669067167165
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -22749.853   -22749.853   -22907.239   -22907.239    304.47384    304.47384    60919.194    60919.194   -297.29991   -297.29991 
   14000   -22739.877   -22739.877   -22906.239   -22906.239    321.83857    321.83857    60901.419    60901.419    792.89111    792.89111 
Loop time of 24.0065 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.599 ns/day, 6.668 hours/ns, 41.655 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.463     | 23.463     | 23.463     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15389    | 0.15389    | 0.15389    |   0.0 |  0.64
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34779    | 0.34779    | 0.34779    |   0.0 |  1.45
Other   |            | 0.0413     |            |       |  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:  572204 ave 572204 max 572204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572204
Ave neighs/atom = 143.051
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 = 313.00533471502, Press = -1.51673233554327
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -22739.877   -22739.877   -22906.239   -22906.239    321.83857    321.83857    60901.419    60901.419    792.89111    792.89111 
   15000   -22742.686   -22742.686   -22908.803   -22908.803    321.36386    321.36386    60906.992    60906.992    48.005571    48.005571 
Loop time of 27.9253 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.094 ns/day, 7.757 hours/ns, 35.810 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    | 27.429     | 27.429     | 27.429     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13406    | 0.13406    | 0.13406    |   0.0 |  0.48
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34093    | 0.34093    | 0.34093    |   0.0 |  1.22
Other   |            | 0.02109    |            |       |  0.08

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:  572484 ave 572484 max 572484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572484
Ave neighs/atom = 143.121
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 = 313.099680692643, Press = 1.49359649896403
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -22742.686   -22742.686   -22908.803   -22908.803    321.36386    321.36386    60906.992    60906.992    48.005571    48.005571 
   16000   -22747.936   -22747.936   -22908.947   -22908.947    311.48719    311.48719    60946.398    60946.398   -1491.3426   -1491.3426 
Loop time of 29.3989 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.939 ns/day, 8.166 hours/ns, 34.015 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.99      | 28.99      | 28.99      |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11468    | 0.11468    | 0.11468    |   0.0 |  0.39
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.27309    | 0.27309    | 0.27309    |   0.0 |  0.93
Other   |            | 0.02074    |            |       |  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:  572118 ave 572118 max 572118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572118
Ave neighs/atom = 143.03
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 = 313.054212106345, Press = -2.12290829469162
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -22747.936   -22747.936   -22908.947   -22908.947    311.48719    311.48719    60946.398    60946.398   -1491.3426   -1491.3426 
   17000   -22747.933   -22747.933   -22909.077   -22909.077    311.74511    311.74511    60818.501    60818.501    3841.4667    3841.4667 
Loop time of 29.7941 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.900 ns/day, 8.276 hours/ns, 33.564 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.196     | 29.196     | 29.196     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09278    | 0.09278    | 0.09278    |   0.0 |  0.31
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.44415    | 0.44415    | 0.44415    |   0.0 |  1.49
Other   |            | 0.06102    |            |       |  0.20

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:  572126 ave 572126 max 572126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572126
Ave neighs/atom = 143.031
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 = 313.174194867098, Press = -2.40211019509961
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -22747.933   -22747.933   -22909.077   -22909.077    311.74511    311.74511    60818.501    60818.501    3841.4667    3841.4667 
   18000   -22745.155   -22745.155   -22910.159   -22910.159    319.21047    319.21047    60901.248    60901.248    163.33366    163.33366 
Loop time of 27.5524 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.136 ns/day, 7.653 hours/ns, 36.294 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.075     | 27.075     | 27.075     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07293    | 0.07293    | 0.07293    |   0.0 |  0.26
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.36346    | 0.36346    | 0.36346    |   0.0 |  1.32
Other   |            | 0.04085    |            |       |  0.15

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:  573488 ave 573488 max 573488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573488
Ave neighs/atom = 143.372
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
60912.5730859781

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0