# 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 4.089999943971635*${_u_distance}
variable latticeconst_converted equal 4.089999943971635*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08999994397163
Lattice spacing in x,y,z = 4.09 4.09 4.09
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.9 40.9 40.9)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000461102 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_AdamsFoilesWolfer_1989Universal6_Ag__MO_681640899874_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 68417.9261882555    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68417.9261882555/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68417.9261882555/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 68417.9261882555/(1*1*${_u_distance})
variable      V0_metal equal 68417.9261882555/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 68417.9261882555*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 68417.9261882555 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 = 7.55
  ghost atom cutoff = 7.55
  binsize = 3.775, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.55
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11227.791   -11227.791       -11400       -11400       333.15       333.15    68417.926    68417.926    2688.4295    2688.4295 
    1000   -11032.127   -11032.127   -11209.447   -11209.447    343.03764    343.03764    69821.963    69821.963    496.58632    496.58632 
Loop time of 18.495 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.672 ns/day, 5.137 hours/ns, 54.069 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.917     | 17.917     | 17.917     |   0.0 | 96.87
Neigh   | 0.055121   | 0.055121   | 0.055121   |   0.0 |  0.30
Comm    | 0.077812   | 0.077812   | 0.077812   |   0.0 |  0.42
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.38583    | 0.38583    | 0.38583    |   0.0 |  2.09
Other   |            | 0.0596     |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  366756 ave 366756 max 366756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 366756
Ave neighs/atom = 91.689
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) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11032.127   -11032.127   -11209.447   -11209.447    343.03764    343.03764    69821.963    69821.963    496.58632    496.58632 
    2000   -11055.892   -11055.892   -11225.361   -11225.361    327.84938    327.84938    69684.978    69684.978    785.53465    785.53465 
Loop time of 22.2866 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.877 ns/day, 6.191 hours/ns, 44.870 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.672     | 21.672     | 21.672     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10849    | 0.10849    | 0.10849    |   0.0 |  0.49
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.45549    | 0.45549    | 0.45549    |   0.0 |  2.04
Other   |            | 0.05035    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  368234 ave 368234 max 368234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368234
Ave neighs/atom = 92.0585
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) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11055.892   -11055.892   -11225.361   -11225.361    327.84938    327.84938    69684.978    69684.978    785.53465    785.53465 
    3000   -11043.193   -11043.193    -11215.85    -11215.85    334.01763    334.01763    69842.471    69842.471   -451.77172   -451.77172 
Loop time of 21.5089 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.017 ns/day, 5.975 hours/ns, 46.492 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    | 20.933     | 20.933     | 20.933     |   0.0 | 97.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11796    | 0.11796    | 0.11796    |   0.0 |  0.55
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.41751    | 0.41751    | 0.41751    |   0.0 |  1.94
Other   |            | 0.03995    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  367440 ave 367440 max 367440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367440
Ave neighs/atom = 91.86
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) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11043.193   -11043.193    -11215.85    -11215.85    334.01763    334.01763    69842.471    69842.471   -451.77172   -451.77172 
    4000   -11051.243   -11051.243   -11222.363   -11222.363    331.04415    331.04415    69821.785    69821.785   -792.56323   -792.56323 
Loop time of 21.3045 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.055 ns/day, 5.918 hours/ns, 46.939 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.793     | 20.793     | 20.793     |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092947   | 0.092947   | 0.092947   |   0.0 |  0.44
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.37876    | 0.37876    | 0.37876    |   0.0 |  1.78
Other   |            | 0.03981    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  366916 ave 366916 max 366916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 366916
Ave neighs/atom = 91.729
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) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11051.243   -11051.243   -11222.363   -11222.363    331.04415    331.04415    69821.785    69821.785   -792.56323   -792.56323 
    5000   -11044.958   -11044.958   -11219.835   -11219.835    338.31005    338.31005    69721.114    69721.114     967.1564     967.1564 
Loop time of 21.9409 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.938 ns/day, 6.095 hours/ns, 45.577 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.361     | 21.361     | 21.361     |   0.0 | 97.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099871   | 0.099871   | 0.099871   |   0.0 |  0.46
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41928    | 0.41928    | 0.41928    |   0.0 |  1.91
Other   |            | 0.06064    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  366198 ave 366198 max 366198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 366198
Ave neighs/atom = 91.5495
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 = 335.04613002969, Press = -272.712145200658
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11044.958   -11044.958   -11219.835   -11219.835    338.31005    338.31005    69721.114    69721.114     967.1564     967.1564 
    6000   -11048.882   -11048.882   -11222.635   -11222.635    336.13771    336.13771    69689.553    69689.553    1058.5569    1058.5569 
Loop time of 21.9761 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.932 ns/day, 6.104 hours/ns, 45.504 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    | 21.397     | 21.397     | 21.397     |   0.0 | 97.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13805    | 0.13805    | 0.13805    |   0.0 |  0.63
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.40142    | 0.40142    | 0.40142    |   0.0 |  1.83
Other   |            | 0.04012    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  367130 ave 367130 max 367130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367130
Ave neighs/atom = 91.7825
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 = 333.768742430425, Press = -1.81569551052551
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11048.882   -11048.882   -11222.635   -11222.635    336.13771    336.13771    69689.553    69689.553    1058.5569    1058.5569 
    7000   -11047.557   -11047.557   -11220.222   -11220.222    334.03303    334.03303    69814.561    69814.561   -543.48353   -543.48353 
Loop time of 21.9602 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.934 ns/day, 6.100 hours/ns, 45.537 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    | 21.421     | 21.421     | 21.421     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07759    | 0.07759    | 0.07759    |   0.0 |  0.35
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.4212     | 0.4212     | 0.4212     |   0.0 |  1.92
Other   |            | 0.04045    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  367834 ave 367834 max 367834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367834
Ave neighs/atom = 91.9585
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 = 333.239029156954, Press = -10.8938521460661
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11047.557   -11047.557   -11220.222   -11220.222    334.03303    334.03303    69814.561    69814.561   -543.48353   -543.48353 
    8000   -11045.504   -11045.504   -11218.498   -11218.498    334.66984    334.66984    69843.817    69843.817   -745.63202   -745.63202 
Loop time of 22.3686 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.863 ns/day, 6.214 hours/ns, 44.705 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.88      | 21.88      | 21.88      |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078124   | 0.078124   | 0.078124   |   0.0 |  0.35
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.39078    | 0.39078    | 0.39078    |   0.0 |  1.75
Other   |            | 0.01982    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  366578 ave 366578 max 366578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 366578
Ave neighs/atom = 91.6445
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 = 333.426874525691, Press = -4.51978435185566
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11045.504   -11045.504   -11218.498   -11218.498    334.66984    334.66984    69843.817    69843.817   -745.63202   -745.63202 
    9000   -11048.664   -11048.664   -11219.313   -11219.313    330.13286    330.13286    69850.671    69850.671   -957.13568   -957.13568 
Loop time of 22.5073 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.839 ns/day, 6.252 hours/ns, 44.430 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    | 21.867     | 21.867     | 21.867     |   0.0 | 97.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12775    | 0.12775    | 0.12775    |   0.0 |  0.57
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.43302    | 0.43302    | 0.43302    |   0.0 |  1.92
Other   |            | 0.07997    |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  366436 ave 366436 max 366436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 366436
Ave neighs/atom = 91.609
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 = 333.659242167405, Press = -4.80885489096711
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11048.664   -11048.664   -11219.313   -11219.313    330.13286    330.13286    69850.671    69850.671   -957.13568   -957.13568 
   10000   -11044.685   -11044.685   -11218.943   -11218.943    337.11444    337.11444    69795.815    69795.815   -56.002422   -56.002422 
Loop time of 22.1082 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.908 ns/day, 6.141 hours/ns, 45.232 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.45      | 21.45      | 21.45      |   0.0 | 97.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057441   | 0.057441   | 0.057441   |   0.0 |  0.26
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.54083    | 0.54083    | 0.54083    |   0.0 |  2.45
Other   |            | 0.05983    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  365906 ave 365906 max 365906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 365906
Ave neighs/atom = 91.4765
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 = 333.801519396459, Press = -14.7244358790026
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11044.685   -11044.685   -11218.943   -11218.943    337.11444    337.11444    69795.815    69795.815   -56.002422   -56.002422 
   11000   -11047.656   -11047.656   -11220.563   -11220.563    334.50041    334.50041    69735.382    69735.382    600.93305    600.93305 
Loop time of 22.2241 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.888 ns/day, 6.173 hours/ns, 44.996 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    | 21.585     | 21.585     | 21.585     |   0.0 | 97.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11793    | 0.11793    | 0.11793    |   0.0 |  0.53
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.44168    | 0.44168    | 0.44168    |   0.0 |  1.99
Other   |            | 0.07997    |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  366586 ave 366586 max 366586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 366586
Ave neighs/atom = 91.6465
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 = 333.671414871935, Press = -2.07568269646253
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11047.656   -11047.656   -11220.563   -11220.563    334.50041    334.50041    69735.382    69735.382    600.93305    600.93305 
   12000   -11049.219   -11049.219   -11220.609   -11220.609    331.56627    331.56627    69814.675    69814.675   -539.77111   -539.77111 
Loop time of 21.2199 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.072 ns/day, 5.894 hours/ns, 47.126 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.664     | 20.664     | 20.664     |   0.0 | 97.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077991   | 0.077991   | 0.077991   |   0.0 |  0.37
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.41846    | 0.41846    | 0.41846    |   0.0 |  1.97
Other   |            | 0.05995    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  367444 ave 367444 max 367444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367444
Ave neighs/atom = 91.861
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 = 333.404527198571, Press = 0.382564109926785
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11049.219   -11049.219   -11220.609   -11220.609    331.56627    331.56627    69814.675    69814.675   -539.77111   -539.77111 
   13000   -11039.484   -11039.484   -11211.523   -11211.523     332.8208     332.8208    69894.823    69894.823   -808.29523   -808.29523 
Loop time of 22.7585 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.796 ns/day, 6.322 hours/ns, 43.940 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.981     | 21.981     | 21.981     |   0.0 | 96.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11821    | 0.11821    | 0.11821    |   0.0 |  0.52
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.57965    | 0.57965    | 0.57965    |   0.0 |  2.55
Other   |            | 0.07985    |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  366438 ave 366438 max 366438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 366438
Ave neighs/atom = 91.6095
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 = 333.572470803486, Press = -1.73487769909122
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11039.484   -11039.484   -11211.523   -11211.523     332.8208     332.8208    69894.823    69894.823   -808.29523   -808.29523 
   14000   -11051.539   -11051.539   -11224.992   -11224.992    335.55737    335.55737    69825.104    69825.104   -1010.3484   -1010.3484 
Loop time of 19.5134 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.428 ns/day, 5.420 hours/ns, 51.247 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.087     | 19.087     | 19.087     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067899   | 0.067899   | 0.067899   |   0.0 |  0.35
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.33862    | 0.33862    | 0.33862    |   0.0 |  1.74
Other   |            | 0.02015    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  366722 ave 366722 max 366722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 366722
Ave neighs/atom = 91.6805
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 = 333.583163284103, Press = -5.3990232639727
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11051.539   -11051.539   -11224.992   -11224.992    335.55737    335.55737    69825.104    69825.104   -1010.3484   -1010.3484 
   15000   -11049.902   -11049.902   -11222.007   -11222.007    332.95026    332.95026    69716.588    69716.588    744.96384    744.96384 
Loop time of 21.1569 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.084 ns/day, 5.877 hours/ns, 47.266 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.546     | 20.546     | 20.546     |   0.0 | 97.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098466   | 0.098466   | 0.098466   |   0.0 |  0.47
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43216    | 0.43216    | 0.43216    |   0.0 |  2.04
Other   |            | 0.08018    |            |       |  0.38

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  364988 ave 364988 max 364988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 364988
Ave neighs/atom = 91.247
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 = 333.314947138208, Press = -5.99518407356903
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11049.902   -11049.902   -11222.007   -11222.007    332.95026    332.95026    69716.588    69716.588    744.96384    744.96384 
   16000   -11049.773   -11049.773   -11222.904   -11222.904    334.93464    334.93464     69658.02     69658.02     1506.834     1506.834 
Loop time of 22.5313 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.835 ns/day, 6.259 hours/ns, 44.383 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.98      | 21.98      | 21.98      |   0.0 | 97.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037816   | 0.037816   | 0.037816   |   0.0 |  0.17
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40275    | 0.40275    | 0.40275    |   0.0 |  1.79
Other   |            | 0.1102     |            |       |  0.49

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  367432 ave 367432 max 367432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367432
Ave neighs/atom = 91.858
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 = 333.276972376406, Press = -2.66934677719022
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11049.773   -11049.773   -11222.904   -11222.904    334.93464    334.93464     69658.02     69658.02     1506.834     1506.834 
   17000   -11049.501   -11049.501   -11221.117   -11221.117    332.00209    332.00209    69732.931    69732.931    559.45381    559.45381 
Loop time of 22.9009 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.773 ns/day, 6.361 hours/ns, 43.666 timesteps/s
33.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.192     | 22.192     | 22.192     |   0.0 | 96.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077785   | 0.077785   | 0.077785   |   0.0 |  0.34
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.59078    | 0.59078    | 0.59078    |   0.0 |  2.58
Other   |            | 0.03992    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  367638 ave 367638 max 367638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367638
Ave neighs/atom = 91.9095
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
69780.0803320963

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0