# 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 4.089999961853028*${_u_distance}
variable latticeconst_converted equal 4.089999961853028*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08999996185303
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 = 0.000496149 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_FoilesBaskesDaw_1986Universal3_Ag__MO_626948998302_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 68417.927085621    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68417.927085621/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68417.927085621/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 68417.927085621/(1*1*${_u_distance})
variable      V0_metal equal 68417.927085621/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 68417.927085621*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 68417.927085621 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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   -11269.144   -11269.144       -11400       -11400       253.15       253.15    68417.927    68417.927    2042.8523    2042.8523 
    1000   -11122.892   -11122.892   -11256.863   -11256.863    259.17588    259.17588    69438.509    69438.509    784.60698    784.60698 
Loop time of 19.1428 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.513 ns/day, 5.317 hours/ns, 52.239 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.65      | 18.65      | 18.65      |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097881   | 0.097881   | 0.097881   |   0.0 |  0.51
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.35484    | 0.35484    | 0.35484    |   0.0 |  1.85
Other   |            | 0.04002    |            |       |  0.21

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:  344000 ave 344000 max 344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 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 
    1000   -11122.892   -11122.892   -11256.863   -11256.863    259.17588    259.17588    69438.509    69438.509    784.60698    784.60698 
    2000   -11139.021   -11139.021   -11268.392   -11268.392    250.27767    250.27767    69392.784    69392.784    258.23004    258.23004 
Loop time of 21.0943 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.096 ns/day, 5.860 hours/ns, 47.406 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    | 20.525     | 20.525     | 20.525     |   0.0 | 97.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097646   | 0.097646   | 0.097646   |   0.0 |  0.46
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.42201    | 0.42201    | 0.42201    |   0.0 |  2.00
Other   |            | 0.0497     |            |       |  0.24

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:  365652 ave 365652 max 365652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 365652
Ave neighs/atom = 91.413
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   -11139.021   -11139.021   -11268.392   -11268.392    250.27767    250.27767    69392.784    69392.784    258.23004    258.23004 
    3000   -11130.952   -11130.952   -11263.103   -11263.103    255.65554    255.65554    69503.326    69503.326   -747.67235   -747.67235 
Loop time of 22.3868 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.859 ns/day, 6.219 hours/ns, 44.669 timesteps/s
34.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.677     | 21.677     | 21.677     |   0.0 | 96.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17328    | 0.17328    | 0.17328    |   0.0 |  0.77
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.49689    | 0.49689    | 0.49689    |   0.0 |  2.22
Other   |            | 0.03986    |            |       |  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:  364102 ave 364102 max 364102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 364102
Ave neighs/atom = 91.0255
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   -11130.952   -11130.952   -11263.103   -11263.103    255.65554    255.65554    69503.326    69503.326   -747.67235   -747.67235 
    4000   -11135.886   -11135.886   -11265.804   -11265.804    251.33535    251.33535    69436.507    69436.507   -62.703386   -62.703386 
Loop time of 20.9835 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.118 ns/day, 5.829 hours/ns, 47.656 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    | 20.459     | 20.459     | 20.459     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11754    | 0.11754    | 0.11754    |   0.0 |  0.56
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.32672    | 0.32672    | 0.32672    |   0.0 |  1.56
Other   |            | 0.07985    |            |       |  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:  363624 ave 363624 max 363624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363624
Ave neighs/atom = 90.906
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   -11135.886   -11135.886   -11265.804   -11265.804    251.33535    251.33535    69436.507    69436.507   -62.703386   -62.703386 
    5000   -11130.884   -11130.884    -11263.99    -11263.99    257.50322    257.50322    69516.432    69516.432   -1037.9951   -1037.9951 
Loop time of 21.8962 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.946 ns/day, 6.082 hours/ns, 45.670 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    | 21.362     | 21.362     | 21.362     |   0.0 | 97.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077596   | 0.077596   | 0.077596   |   0.0 |  0.35
Output  | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 |   0.0 |  0.00
Modify  | 0.41678    | 0.41678    | 0.41678    |   0.0 |  1.90
Other   |            | 0.0396     |            |       |  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:  363910 ave 363910 max 363910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363910
Ave neighs/atom = 90.9775
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 = 255.52587740019, Press = -454.54350253017
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   -11130.884   -11130.884    -11263.99    -11263.99    257.50322    257.50322    69516.432    69516.432   -1037.9951   -1037.9951 
    6000   -11136.591   -11136.591   -11267.963   -11267.963    254.14681    254.14681    69443.529    69443.529   -376.75084   -376.75084 
Loop time of 19.0833 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.528 ns/day, 5.301 hours/ns, 52.402 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.439     | 18.439     | 18.439     |   0.0 | 96.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10996    | 0.10996    | 0.10996    |   0.0 |  0.58
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.45526    | 0.45526    | 0.45526    |   0.0 |  2.39
Other   |            | 0.07873    |            |       |  0.41

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:  363300 ave 363300 max 363300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363300
Ave neighs/atom = 90.825
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 = 253.381313924171, Press = -35.238261437978
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   -11136.591   -11136.591   -11267.963   -11267.963    254.14681    254.14681    69443.529    69443.529   -376.75084   -376.75084 
    7000    -11131.18    -11131.18   -11263.921   -11263.921    256.79805    256.79805    69439.747    69439.747    74.216473    74.216473 
Loop time of 20.9157 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.131 ns/day, 5.810 hours/ns, 47.811 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.205     | 20.205     | 20.205     |   0.0 | 96.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068478   | 0.068478   | 0.068478   |   0.0 |  0.33
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.60252    | 0.60252    | 0.60252    |   0.0 |  2.88
Other   |            | 0.03978    |            |       |  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:  363470 ave 363470 max 363470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363470
Ave neighs/atom = 90.8675
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 = 253.157966699832, Press = -8.37940815702392
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    -11131.18    -11131.18   -11263.921   -11263.921    256.79805    256.79805    69439.747    69439.747    74.216473    74.216473 
    8000    -11137.36    -11137.36   -11267.593   -11267.593    251.94536    251.94536      69450.9      69450.9   -509.34482   -509.34482 
Loop time of 21.405 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.036 ns/day, 5.946 hours/ns, 46.718 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    | 20.784     | 20.784     | 20.784     |   0.0 | 97.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078454   | 0.078454   | 0.078454   |   0.0 |  0.37
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.50273    | 0.50273    | 0.50273    |   0.0 |  2.35
Other   |            | 0.04022    |            |       |  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:  364328 ave 364328 max 364328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 364328
Ave neighs/atom = 91.082
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 = 253.208461219986, Press = -7.69291984341436
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    -11137.36    -11137.36   -11267.593   -11267.593    251.94536    251.94536      69450.9      69450.9   -509.34482   -509.34482 
    9000   -11131.137   -11131.137   -11262.953   -11262.953    255.00648    255.00648    69458.211    69458.211   -122.65465   -122.65465 
Loop time of 21.4095 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.036 ns/day, 5.947 hours/ns, 46.708 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.926     | 20.926     | 20.926     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11842    | 0.11842    | 0.11842    |   0.0 |  0.55
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.30188    | 0.30188    | 0.30188    |   0.0 |  1.41
Other   |            | 0.06282    |            |       |  0.29

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:  363468 ave 363468 max 363468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363468
Ave neighs/atom = 90.867
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 = 253.289137588132, Press = -10.9534413104137
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   -11131.137   -11131.137   -11262.953   -11262.953    255.00648    255.00648    69458.211    69458.211   -122.65465   -122.65465 
   10000   -11138.196   -11138.196   -11266.193   -11266.193    247.61875    247.61875    69455.372    69455.372   -465.11853   -465.11853 
Loop time of 20.5114 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.212 ns/day, 5.698 hours/ns, 48.753 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.863     | 19.863     | 19.863     |   0.0 | 96.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11789    | 0.11789    | 0.11789    |   0.0 |  0.57
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.49064    | 0.49064    | 0.49064    |   0.0 |  2.39
Other   |            | 0.04015    |            |       |  0.20

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:  364182 ave 364182 max 364182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 364182
Ave neighs/atom = 91.0455
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 = 253.193826598974, Press = -5.34171716502531
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   -11138.196   -11138.196   -11266.193   -11266.193    247.61875    247.61875    69455.372    69455.372   -465.11853   -465.11853 
   11000   -11132.799   -11132.799   -11263.678   -11263.678    253.19401    253.19401    69461.005    69461.005   -214.06822   -214.06822 
Loop time of 20.6692 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.180 ns/day, 5.741 hours/ns, 48.381 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.151     | 20.151     | 20.151     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11813    | 0.11813    | 0.11813    |   0.0 |  0.57
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.36018    | 0.36018    | 0.36018    |   0.0 |  1.74
Other   |            | 0.04014    |            |       |  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:  363682 ave 363682 max 363682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363682
Ave neighs/atom = 90.9205
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 = 252.856649010793, Press = -4.58555287597226
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   -11132.799   -11132.799   -11263.678   -11263.678    253.19401    253.19401    69461.005    69461.005   -214.06822   -214.06822 
   12000   -11135.025   -11135.025   -11265.614   -11265.614    252.63324    252.63324    69427.234    69427.234    51.569383    51.569383 
Loop time of 20.7757 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.159 ns/day, 5.771 hours/ns, 48.133 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.378     | 20.378     | 20.378     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07745    | 0.07745    | 0.07745    |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30039    | 0.30039    | 0.30039    |   0.0 |  1.45
Other   |            | 0.02       |            |       |  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:  363672 ave 363672 max 363672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363672
Ave neighs/atom = 90.918
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 = 252.885501013657, Press = -6.02504136733162
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   -11135.025   -11135.025   -11265.614   -11265.614    252.63324    252.63324    69427.234    69427.234    51.569383    51.569383 
   13000   -11131.461   -11131.461   -11264.769   -11264.769    257.89447    257.89447    69419.229    69419.229    299.18152    299.18152 
Loop time of 20.0664 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.306 ns/day, 5.574 hours/ns, 49.835 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.56      | 19.56      | 19.56      |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098477   | 0.098477   | 0.098477   |   0.0 |  0.49
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.36809    | 0.36809    | 0.36809    |   0.0 |  1.83
Other   |            | 0.0402     |            |       |  0.20

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:  363778 ave 363778 max 363778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363778
Ave neighs/atom = 90.9445
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 = 252.947646237014, Press = 1.26124267527747
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   -11131.461   -11131.461   -11264.769   -11264.769    257.89447    257.89447    69419.229    69419.229    299.18152    299.18152 
   14000    -11135.17    -11135.17   -11266.034   -11266.034    253.16623    253.16623    69413.458    69413.458    273.80047    273.80047 
Loop time of 19.8929 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.343 ns/day, 5.526 hours/ns, 50.269 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.356     | 19.356     | 19.356     |   0.0 | 97.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077334   | 0.077334   | 0.077334   |   0.0 |  0.39
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4197     | 0.4197     | 0.4197     |   0.0 |  2.11
Other   |            | 0.03992    |            |       |  0.20

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:  364658 ave 364658 max 364658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 364658
Ave neighs/atom = 91.1645
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 = 252.934938291917, Press = 0.677730651419396
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    -11135.17    -11135.17   -11266.034   -11266.034    253.16623    253.16623    69413.458    69413.458    273.80047    273.80047 
   15000   -11131.012   -11131.012   -11263.492   -11263.492    256.29058    256.29058    69556.211    69556.211   -1583.2866   -1583.2866 
Loop time of 20.4179 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.232 ns/day, 5.672 hours/ns, 48.977 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.839     | 19.839     | 19.839     |   0.0 | 97.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097839   | 0.097839   | 0.097839   |   0.0 |  0.48
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.38128    | 0.38128    | 0.38128    |   0.0 |  1.87
Other   |            | 0.09982    |            |       |  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:  364020 ave 364020 max 364020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 364020
Ave neighs/atom = 91.005
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 = 252.97539455454, Press = -0.779409410320104
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   -11131.012   -11131.012   -11263.492   -11263.492    256.29058    256.29058    69556.211    69556.211   -1583.2866   -1583.2866 
   16000   -11134.049   -11134.049   -11265.289   -11265.289    253.89366    253.89366    69451.252    69451.252    -246.5505    -246.5505 
Loop time of 20.5126 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.212 ns/day, 5.698 hours/ns, 48.751 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.842     | 19.842     | 19.842     |   0.0 | 96.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15807    | 0.15807    | 0.15807    |   0.0 |  0.77
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.47273    | 0.47273    | 0.47273    |   0.0 |  2.30
Other   |            | 0.0399     |            |       |  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:  362564 ave 362564 max 362564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 362564
Ave neighs/atom = 90.641
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
69436.0537730526

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0