# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.089642539620402*${_u_distance}
variable latticeconst_converted equal 4.089642539620402*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.0896425396204
Lattice spacing in x,y,z = 4.08964 4.08964 4.08964
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.8964 40.8964 40.8964)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000485182 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_CuAgAu__MO_318213562153_000
pair_coeff    * * Ag
mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 68399.9916688615    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68399.9916688615/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68399.9916688615/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 68399.9916688615/(1*1*${_u_distance})
variable      V0_metal equal 68399.9916688615/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 68399.9916688615*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 68399.9916688615 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 = 8.46629
  ghost atom cutoff = 8.46629
  binsize = 4.23315, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.46629
      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   -11227.789   -11227.789   -11399.998   -11399.998       333.15       333.15    68399.992    68399.992    2689.2136    2689.2136 
    1000   -11031.321   -11031.321   -11210.041   -11210.041    345.74612    345.74612    70111.641    70111.641     267.3847     267.3847 
Loop time of 33.7841 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.557 ns/day, 9.384 hours/ns, 29.600 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.897     | 32.897     | 32.897     |   0.0 | 97.37
Neigh   | 0.057808   | 0.057808   | 0.057808   |   0.0 |  0.17
Comm    | 0.14126    | 0.14126    | 0.14126    |   0.0 |  0.42
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.60713    | 0.60713    | 0.60713    |   0.0 |  1.80
Other   |            | 0.08095    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8099 ave 8099 max 8099 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:  562262 ave 562262 max 562262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562262
Ave neighs/atom = 140.565
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) = 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   -11031.321   -11031.321   -11210.041   -11210.041    345.74612    345.74612    70111.641    70111.641     267.3847     267.3847 
    2000   -11054.825   -11054.825   -11223.584   -11223.584    326.47563    326.47563    69995.557    69995.557    193.10381    193.10381 
Loop time of 34.7673 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.485 ns/day, 9.658 hours/ns, 28.763 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.915     | 33.915     | 33.915     |   0.0 | 97.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1318     | 0.1318     | 0.1318     |   0.0 |  0.38
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.63902    | 0.63902    | 0.63902    |   0.0 |  1.84
Other   |            | 0.08145    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8098 ave 8098 max 8098 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:  562990 ave 562990 max 562990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562990
Ave neighs/atom = 140.748
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   -11054.825   -11054.825   -11223.584   -11223.584    326.47563    326.47563    69995.557    69995.557    193.10381    193.10381 
    3000   -11041.584   -11041.584    -11216.17    -11216.17    337.74849    337.74849    70103.708    70103.708    -387.4169    -387.4169 
Loop time of 31.5396 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.739 ns/day, 8.761 hours/ns, 31.706 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.892     | 30.892     | 30.892     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13752    | 0.13752    | 0.13752    |   0.0 |  0.44
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.43917    | 0.43917    | 0.43917    |   0.0 |  1.39
Other   |            | 0.07114    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8136 ave 8136 max 8136 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:  562326 ave 562326 max 562326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562326
Ave neighs/atom = 140.582
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   -11041.584   -11041.584    -11216.17    -11216.17    337.74849    337.74849    70103.708    70103.708    -387.4169    -387.4169 
    4000   -11051.248   -11051.248   -11218.889   -11218.889    324.31168    324.31168    70050.802    70050.802   -75.741926   -75.741926 
Loop time of 32.9304 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.624 ns/day, 9.147 hours/ns, 30.367 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.294     | 32.294     | 32.294     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052378   | 0.052378   | 0.052378   |   0.0 |  0.16
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.56213    | 0.56213    | 0.56213    |   0.0 |  1.71
Other   |            | 0.02157    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8157 ave 8157 max 8157 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:  562340 ave 562340 max 562340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562340
Ave neighs/atom = 140.585
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   -11051.248   -11051.248   -11218.889   -11218.889    324.31168    324.31168    70050.802    70050.802   -75.741926   -75.741926 
    5000   -11043.909   -11043.909   -11218.671   -11218.671    338.08965    338.08965    70006.568    70006.568    631.29481    631.29481 
Loop time of 33.3305 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.592 ns/day, 9.258 hours/ns, 30.003 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.679     | 32.679     | 32.679     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19219    | 0.19219    | 0.19219    |   0.0 |  0.58
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41801    | 0.41801    | 0.41801    |   0.0 |  1.25
Other   |            | 0.04117    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8164 ave 8164 max 8164 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:  562204 ave 562204 max 562204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562204
Ave neighs/atom = 140.551
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 = 333.677459358841, Press = -103.625053957015
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   -11043.909   -11043.909   -11218.671   -11218.671    338.08965    338.08965    70006.568    70006.568    631.29481    631.29481 
    6000   -11048.223   -11048.223   -11220.709   -11220.709    333.68571    333.68571    70020.795    70020.795    192.79684    192.79684 
Loop time of 31.7611 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.720 ns/day, 8.823 hours/ns, 31.485 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.057     | 31.057     | 31.057     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1767     | 0.1767     | 0.1767     |   0.0 |  0.56
Output  | 0.020091   | 0.020091   | 0.020091   |   0.0 |  0.06
Modify  | 0.48596    | 0.48596    | 0.48596    |   0.0 |  1.53
Other   |            | 0.02084    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8136 ave 8136 max 8136 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:  562662 ave 562662 max 562662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562662
Ave neighs/atom = 140.666
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 = 333.729852006649, Press = 15.6007106164916
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   -11048.223   -11048.223   -11220.709   -11220.709    333.68571    333.68571    70020.795    70020.795    192.79684    192.79684 
    7000   -11049.084   -11049.084   -11219.465   -11219.465    329.61313    329.61313    70165.495    70165.495   -1832.6479   -1832.6479 
Loop time of 31.1546 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.773 ns/day, 8.654 hours/ns, 32.098 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.544     | 30.544     | 30.544     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1048     | 0.1048     | 0.1048     |   0.0 |  0.34
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.46469    | 0.46469    | 0.46469    |   0.0 |  1.49
Other   |            | 0.04102    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8156 ave 8156 max 8156 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:  562206 ave 562206 max 562206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562206
Ave neighs/atom = 140.552
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 = 333.096814727762, Press = 3.02261590615139
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   -11049.084   -11049.084   -11219.465   -11219.465    329.61313    329.61313    70165.495    70165.495   -1832.6479   -1832.6479 
    8000   -11045.646   -11045.646   -11217.684   -11217.684       332.82       332.82    70074.346    70074.346   -207.48752   -207.48752 
Loop time of 32.4286 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.664 ns/day, 9.008 hours/ns, 30.837 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.763     | 31.763     | 31.763     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17188    | 0.17188    | 0.17188    |   0.0 |  0.53
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.37233    | 0.37233    | 0.37233    |   0.0 |  1.15
Other   |            | 0.121      |            |       |  0.37

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8128 ave 8128 max 8128 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:  561762 ave 561762 max 561762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561762
Ave neighs/atom = 140.44
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 = 333.322005964564, Press = -9.83589286268774
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   -11045.646   -11045.646   -11217.684   -11217.684       332.82       332.82    70074.346    70074.346   -207.48752   -207.48752 
    9000   -11046.028   -11046.028   -11219.176   -11219.176    334.96659    334.96659    69998.325    69998.325     683.6275     683.6275 
Loop time of 32.7183 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.641 ns/day, 9.088 hours/ns, 30.564 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.082     | 32.082     | 32.082     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15204    | 0.15204    | 0.15204    |   0.0 |  0.46
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.44367    | 0.44367    | 0.44367    |   0.0 |  1.36
Other   |            | 0.04079    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8144 ave 8144 max 8144 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:  562416 ave 562416 max 562416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562416
Ave neighs/atom = 140.604
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 = 332.83327538622, Press = -2.48998431423519
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   -11046.028   -11046.028   -11219.176   -11219.176    334.96659    334.96659    69998.325    69998.325     683.6275     683.6275 
   10000   -11049.796   -11049.796   -11220.397   -11220.397    330.03856    330.03856    69960.136    69960.136    1038.0627    1038.0627 
Loop time of 32.7926 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.635 ns/day, 9.109 hours/ns, 30.495 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.075     | 32.075     | 32.075     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11234    | 0.11234    | 0.11234    |   0.0 |  0.34
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.56384    | 0.56384    | 0.56384    |   0.0 |  1.72
Other   |            | 0.04133    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8163 ave 8163 max 8163 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:  562408 ave 562408 max 562408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562408
Ave neighs/atom = 140.602
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 = 333.036385367069, Press = 6.05613700464105
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   -11049.796   -11049.796   -11220.397   -11220.397    330.03856    330.03856    69960.136    69960.136    1038.0627    1038.0627 
   11000   -11046.302   -11046.302   -11220.764   -11220.764    337.50771    337.50771     70115.06     70115.06   -1078.6289   -1078.6289 
Loop time of 30.858 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.800 ns/day, 8.572 hours/ns, 32.406 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.29      | 30.29      | 30.29      |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13206    | 0.13206    | 0.13206    |   0.0 |  0.43
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.37498    | 0.37498    | 0.37498    |   0.0 |  1.22
Other   |            | 0.06131    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8156 ave 8156 max 8156 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:  562552 ave 562552 max 562552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562552
Ave neighs/atom = 140.638
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 = 333.124977034763, Press = 4.2971016184193
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   -11046.302   -11046.302   -11220.764   -11220.764    337.50771    337.50771     70115.06     70115.06   -1078.6289   -1078.6289 
   12000   -11049.393   -11049.393   -11220.261   -11220.261    330.55545    330.55545    70003.657    70003.657    412.34417    412.34417 
Loop time of 32.7037 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.642 ns/day, 9.084 hours/ns, 30.578 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    | 32.17      | 32.17      | 32.17      |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11237    | 0.11237    | 0.11237    |   0.0 |  0.34
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.38019    | 0.38019    | 0.38019    |   0.0 |  1.16
Other   |            | 0.04114    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8129 ave 8129 max 8129 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:  562076 ave 562076 max 562076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562076
Ave neighs/atom = 140.519
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 = 333.100448257235, Press = -2.91946371631547
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   -11049.393   -11049.393   -11220.261   -11220.261    330.55545    330.55545    70003.657    70003.657    412.34417    412.34417 
   13000   -11050.335   -11050.335   -11220.948   -11220.948    330.06358    330.06358    69977.141    69977.141    721.45931    721.45931 
Loop time of 33.0275 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.616 ns/day, 9.174 hours/ns, 30.278 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.43      | 32.43      | 32.43      |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071732   | 0.071732   | 0.071732   |   0.0 |  0.22
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.46457    | 0.46457    | 0.46457    |   0.0 |  1.41
Other   |            | 0.06129    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8143 ave 8143 max 8143 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:  562344 ave 562344 max 562344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562344
Ave neighs/atom = 140.586
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 = 333.097554935171, Press = 1.22707570437445
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   -11050.335   -11050.335   -11220.948   -11220.948    330.06358    330.06358    69977.141    69977.141    721.45931    721.45931 
   14000    -11043.59    -11043.59   -11215.243   -11215.243    332.07513    332.07513    70095.115    70095.115   -214.93177   -214.93177 
Loop time of 33.562 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.574 ns/day, 9.323 hours/ns, 29.796 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.885     | 32.885     | 32.885     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11221    | 0.11221    | 0.11221    |   0.0 |  0.33
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.54371    | 0.54371    | 0.54371    |   0.0 |  1.62
Other   |            | 0.02129    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8132 ave 8132 max 8132 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:  562452 ave 562452 max 562452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562452
Ave neighs/atom = 140.613
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 = 333.241310678431, Press = -4.12765330241936
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    -11043.59    -11043.59   -11215.243   -11215.243    332.07513    332.07513    70095.115    70095.115   -214.93177   -214.93177 
   15000   -11047.899   -11047.899   -11221.401   -11221.401    335.65055    335.65055    70046.921    70046.921   -206.91758   -206.91758 
Loop time of 33.0795 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.612 ns/day, 9.189 hours/ns, 30.230 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    | 32.353     | 32.353     | 32.353     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27235    | 0.27235    | 0.27235    |   0.0 |  0.82
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.41302    | 0.41302    | 0.41302    |   0.0 |  1.25
Other   |            | 0.04154    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8149 ave 8149 max 8149 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:  562536 ave 562536 max 562536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562536
Ave neighs/atom = 140.634
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
70047.6552469163

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0