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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.920000025629999*${_u_distance}
variable latticeconst_converted equal 3.920000025629999*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.92000002563
Lattice spacing in x,y,z = 3.92 3.92 3.92
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.2 39.2 39.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0326312 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Pt__MO_388062184209_000
pair_coeff    * * Pt
mass          1 ${mass_converted}
mass          1 195.078

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 60236.2891815225    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60236.2891815225/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60236.2891815225/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60236.2891815225/(1*1*${_u_distance})
variable      V0_metal equal 60236.2891815225/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60236.2891815225*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60236.2891815225 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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      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   -22949.144   -22949.144       -23080       -23080       253.15       253.15    60236.289    60236.289    2320.4211    2320.4211 
    1000   -22807.655   -22807.655   -22944.491   -22944.491    264.71818    264.71818    60539.501    60539.501    1820.2785    1820.2785 
Loop time of 17.6322 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.900 ns/day, 4.898 hours/ns, 56.714 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.939     | 16.939     | 16.939     |   0.0 | 96.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18755    | 0.18755    | 0.18755    |   0.0 |  1.06
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.46572    | 0.46572    | 0.46572    |   0.0 |  2.64
Other   |            | 0.03948    |            |       |  0.22

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) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -22807.655   -22807.655   -22944.491   -22944.491    264.71818    264.71818    60539.501    60539.501    1820.2785    1820.2785 
    2000   -22813.713   -22813.713   -22949.054   -22949.054    261.82628    261.82628      60577.4      60577.4   -62.217732   -62.217732 
Loop time of 23.0671 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.746 ns/day, 6.408 hours/ns, 43.352 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    | 22.441     | 22.441     | 22.441     |   0.0 | 97.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10007    | 0.10007    | 0.10007    |   0.0 |  0.43
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.48609    | 0.48609    | 0.48609    |   0.0 |  2.11
Other   |            | 0.03971    |            |       |  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:  406512 ave 406512 max 406512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406512
Ave neighs/atom = 101.628
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) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -22813.713   -22813.713   -22949.054   -22949.054    261.82628    261.82628      60577.4      60577.4   -62.217732   -62.217732 
    3000   -22815.893   -22815.893   -22942.656   -22942.656    245.23284    245.23284    60599.803    60599.803   -681.10154   -681.10154 
Loop time of 22.395 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.858 ns/day, 6.221 hours/ns, 44.653 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    | 21.92      | 21.92      | 21.92      |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13946    | 0.13946    | 0.13946    |   0.0 |  0.62
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.31594    | 0.31594    | 0.31594    |   0.0 |  1.41
Other   |            | 0.01969    |            |       |  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:  403830 ave 403830 max 403830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 403830
Ave neighs/atom = 100.957
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) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -22815.893   -22815.893   -22942.656   -22942.656    245.23284    245.23284    60599.803    60599.803   -681.10154   -681.10154 
    4000    -22814.42    -22814.42   -22945.482   -22945.482    253.54937    253.54937    60577.111    60577.111    156.45698    156.45698 
Loop time of 22.8148 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.787 ns/day, 6.337 hours/ns, 43.831 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.157     | 22.157     | 22.157     |   0.0 | 97.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099838   | 0.099838   | 0.099838   |   0.0 |  0.44
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.45845    | 0.45845    | 0.45845    |   0.0 |  2.01
Other   |            | 0.09963    |            |       |  0.44

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:  404494 ave 404494 max 404494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404494
Ave neighs/atom = 101.124
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) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -22814.42    -22814.42   -22945.482   -22945.482    253.54937    253.54937    60577.111    60577.111    156.45698    156.45698 
    5000   -22817.963   -22817.963   -22945.315   -22945.315    246.37021    246.37021    60603.258    60603.258   -1141.8587   -1141.8587 
Loop time of 23.0933 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.741 ns/day, 6.415 hours/ns, 43.303 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    | 22.475     | 22.475     | 22.475     |   0.0 | 97.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099805   | 0.099805   | 0.099805   |   0.0 |  0.43
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39704    | 0.39704    | 0.39704    |   0.0 |  1.72
Other   |            | 0.1215     |            |       |  0.53

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:  404624 ave 404624 max 404624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404624
Ave neighs/atom = 101.156
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 = 257.235356139251, Press = 60.9991231814882
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -22817.963   -22817.963   -22945.315   -22945.315    246.37021    246.37021    60603.258    60603.258   -1141.8587   -1141.8587 
    6000   -22812.535   -22812.535   -22942.425   -22942.425    251.28139    251.28139    60569.773    60569.773    788.14814    788.14814 
Loop time of 21.3284 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.051 ns/day, 5.925 hours/ns, 46.886 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.798     | 20.798     | 20.798     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11384    | 0.11384    | 0.11384    |   0.0 |  0.53
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.37683    | 0.37683    | 0.37683    |   0.0 |  1.77
Other   |            | 0.03967    |            |       |  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:  403888 ave 403888 max 403888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 403888
Ave neighs/atom = 100.972
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 = 253.749087592628, Press = 31.2996377195568
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -22812.535   -22812.535   -22942.425   -22942.425    251.28139    251.28139    60569.773    60569.773    788.14814    788.14814 
    7000   -22818.826   -22818.826   -22946.144   -22946.144    246.30595    246.30595     60570.81     60570.81    245.26272    245.26272 
Loop time of 23.2185 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.721 ns/day, 6.450 hours/ns, 43.069 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.445     | 22.445     | 22.445     |   0.0 | 96.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099771   | 0.099771   | 0.099771   |   0.0 |  0.43
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.594      | 0.594      | 0.594      |   0.0 |  2.56
Other   |            | 0.07977    |            |       |  0.34

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:  405362 ave 405362 max 405362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405362
Ave neighs/atom = 101.341
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 = 253.192596884872, Press = -11.7162179978161
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -22818.826   -22818.826   -22946.144   -22946.144    246.30595    246.30595     60570.81     60570.81    245.26272    245.26272 
    8000    -22817.24    -22817.24   -22947.184   -22947.184    251.38574    251.38574    60616.427    60616.427   -1935.0323   -1935.0323 
Loop time of 23.9517 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.607 ns/day, 6.653 hours/ns, 41.751 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    | 23.25      | 23.25      | 23.25      |   0.0 | 97.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11978    | 0.11978    | 0.11978    |   0.0 |  0.50
Output  | 0.020081   | 0.020081   | 0.020081   |   0.0 |  0.08
Modify  | 0.50231    | 0.50231    | 0.50231    |   0.0 |  2.10
Other   |            | 0.05977    |            |       |  0.25

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:  404856 ave 404856 max 404856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404856
Ave neighs/atom = 101.214
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 = 253.135930732501, Press = 12.9362757527307
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -22817.24    -22817.24   -22947.184   -22947.184    251.38574    251.38574    60616.427    60616.427   -1935.0323   -1935.0323 
    9000   -22816.172   -22816.172   -22947.554   -22947.554    254.16763    254.16763    60546.207    60546.207    1330.2677    1330.2677 
Loop time of 23.6642 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.651 ns/day, 6.573 hours/ns, 42.258 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.983     | 22.983     | 22.983     |   0.0 | 97.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099467   | 0.099467   | 0.099467   |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.56209    | 0.56209    | 0.56209    |   0.0 |  2.38
Other   |            | 0.01956    |            |       |  0.08

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:  403324 ave 403324 max 403324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 403324
Ave neighs/atom = 100.831
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 = 253.057568843093, Press = 4.0184436660421
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -22816.172   -22816.172   -22947.554   -22947.554    254.16763    254.16763    60546.207    60546.207    1330.2677    1330.2677 
   10000   -22814.281   -22814.281   -22948.332   -22948.332    259.33141    259.33141    60582.109    60582.109    -400.6896    -400.6896 
Loop time of 23.1084 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.739 ns/day, 6.419 hours/ns, 43.274 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    | 22.529     | 22.529     | 22.529     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099823   | 0.099823   | 0.099823   |   0.0 |  0.43
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.44028    | 0.44028    | 0.44028    |   0.0 |  1.91
Other   |            | 0.03966    |            |       |  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:  405582 ave 405582 max 405582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405582
Ave neighs/atom = 101.395
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 = 253.222566223118, Press = 1.39569458792231
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -22814.281   -22814.281   -22948.332   -22948.332    259.33141    259.33141    60582.109    60582.109    -400.6896    -400.6896 
   11000   -22817.513   -22817.513   -22946.321   -22946.321    249.18726    249.18726    60571.412    60571.412    269.91588    269.91588 
Loop time of 22.8172 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.787 ns/day, 6.338 hours/ns, 43.827 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    | 22.271     | 22.271     | 22.271     |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099994   | 0.099994   | 0.099994   |   0.0 |  0.44
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40602    | 0.40602    | 0.40602    |   0.0 |  1.78
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:  404598 ave 404598 max 404598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404598
Ave neighs/atom = 101.15
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 = 253.199416402725, Press = 4.17023486293929
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -22817.513   -22817.513   -22946.321   -22946.321    249.18726    249.18726    60571.412    60571.412    269.91588    269.91588 
   12000   -22816.948   -22816.948   -22946.904   -22946.904    251.40753    251.40753    60564.664    60564.664    586.92342    586.92342 
Loop time of 22.6165 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.820 ns/day, 6.282 hours/ns, 44.216 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    | 22.065     | 22.065     | 22.065     |   0.0 | 97.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06987    | 0.06987    | 0.06987    |   0.0 |  0.31
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.42209    | 0.42209    | 0.42209    |   0.0 |  1.87
Other   |            | 0.05949    |            |       |  0.26

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:  404872 ave 404872 max 404872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404872
Ave neighs/atom = 101.218
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 = 253.177713620164, Press = -0.74128725689745
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -22816.948   -22816.948   -22946.904   -22946.904    251.40753    251.40753    60564.664    60564.664    586.92342    586.92342 
   13000   -22813.226   -22813.226    -22945.45    -22945.45    255.79667    255.79667    60623.241    60623.241   -1938.7592   -1938.7592 
Loop time of 23.2793 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.711 ns/day, 6.466 hours/ns, 42.957 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    | 22.744     | 22.744     | 22.744     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10001    | 0.10001    | 0.10001    |   0.0 |  0.43
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39592    | 0.39592    | 0.39592    |   0.0 |  1.70
Other   |            | 0.0397     |            |       |  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:  404988 ave 404988 max 404988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404988
Ave neighs/atom = 101.247
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 = 253.008706836684, Press = 2.65639422903706
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -22813.226   -22813.226    -22945.45    -22945.45    255.79667    255.79667    60623.241    60623.241   -1938.7592   -1938.7592 
   14000   -22817.903   -22817.903    -22947.87    -22947.87    251.42994    251.42994     60537.17     60537.17    1772.2271    1772.2271 
Loop time of 21.7384 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.975 ns/day, 6.038 hours/ns, 46.002 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    | 21.06      | 21.06      | 21.06      |   0.0 | 96.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13916    | 0.13916    | 0.13916    |   0.0 |  0.64
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.46023    | 0.46023    | 0.46023    |   0.0 |  2.12
Other   |            | 0.07922    |            |       |  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:  403166 ave 403166 max 403166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 403166
Ave neighs/atom = 100.791
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 = 253.188263913779, Press = 4.53828490182582
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -22817.903   -22817.903    -22947.87    -22947.87    251.42994    251.42994     60537.17     60537.17    1772.2271    1772.2271 
   15000   -22819.174   -22819.174    -22948.76    -22948.76    250.69328    250.69328    60581.062    60581.062   -420.01118   -420.01118 
Loop time of 21.9892 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.929 ns/day, 6.108 hours/ns, 45.477 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    | 21.39      | 21.39      | 21.39      |   0.0 | 97.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039299   | 0.039299   | 0.039299   |   0.0 |  0.18
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.44002    | 0.44002    | 0.44002    |   0.0 |  2.00
Other   |            | 0.1197     |            |       |  0.54

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:  405458 ave 405458 max 405458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405458
Ave neighs/atom = 101.365
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 = 253.185216143332, Press = -0.911666677628029
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -22819.174   -22819.174    -22948.76    -22948.76    250.69328    250.69328    60581.062    60581.062   -420.01118   -420.01118 
   16000   -22813.674   -22813.674   -22947.573   -22947.573    259.03775    259.03775    60588.917    60588.917   -536.88324   -536.88324 
Loop time of 22.2771 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.878 ns/day, 6.188 hours/ns, 44.889 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.637     | 21.637     | 21.637     |   0.0 | 97.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13959    | 0.13959    | 0.13959    |   0.0 |  0.63
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.42125    | 0.42125    | 0.42125    |   0.0 |  1.89
Other   |            | 0.07968    |            |       |  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:  404438 ave 404438 max 404438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404438
Ave neighs/atom = 101.109
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 = 253.097702531121, Press = 2.91727279159007
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -22813.674   -22813.674   -22947.573   -22947.573    259.03775    259.03775    60588.917    60588.917   -536.88324   -536.88324 
   17000   -22816.141   -22816.141   -22945.087   -22945.087    249.45424    249.45424    60549.501    60549.501    1373.7821    1373.7821 
Loop time of 22.5273 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.835 ns/day, 6.258 hours/ns, 44.391 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.947     | 21.947     | 21.947     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11985    | 0.11985    | 0.11985    |   0.0 |  0.53
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.38051    | 0.38051    | 0.38051    |   0.0 |  1.69
Other   |            | 0.07966    |            |       |  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:  403834 ave 403834 max 403834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 403834
Ave neighs/atom = 100.959
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 = 253.05735950436, Press = 0.637448763998426
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -22816.141   -22816.141   -22945.087   -22945.087    249.45424    249.45424    60549.501    60549.501    1373.7821    1373.7821 
   18000   -22817.597   -22817.597       -22948       -22948    252.27303    252.27303    60610.868    60610.868   -1704.8683   -1704.8683 
Loop time of 22.2604 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.881 ns/day, 6.183 hours/ns, 44.923 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.741     | 21.741     | 21.741     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089929   | 0.089929   | 0.089929   |   0.0 |  0.40
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.41026    | 0.41026    | 0.41026    |   0.0 |  1.84
Other   |            | 0.01959    |            |       |  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:  405350 ave 405350 max 405350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405350
Ave neighs/atom = 101.338
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 = 253.07283365041, Press = 0.452476345904834
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -22817.597   -22817.597       -22948       -22948    252.27303    252.27303    60610.868    60610.868   -1704.8683   -1704.8683 
   19000   -22814.512   -22814.512   -22945.986   -22945.986    254.34538    254.34538    60528.708    60528.708    2297.7712    2297.7712 
Loop time of 22.6113 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.821 ns/day, 6.281 hours/ns, 44.226 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    | 21.791     | 21.791     | 21.791     |   0.0 | 96.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19992    | 0.19992    | 0.19992    |   0.0 |  0.88
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.52041    | 0.52041    | 0.52041    |   0.0 |  2.30
Other   |            | 0.09959    |            |       |  0.44

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:  403478 ave 403478 max 403478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 403478
Ave neighs/atom = 100.87
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 = 253.091806493581, Press = 4.54092124997097
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -22814.512   -22814.512   -22945.986   -22945.986    254.34538    254.34538    60528.708    60528.708    2297.7712    2297.7712 
   20000   -22813.155   -22813.155   -22944.507   -22944.507    254.10949    254.10949     60580.22     60580.22     140.0489     140.0489 
Loop time of 22.889 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.775 ns/day, 6.358 hours/ns, 43.689 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.179     | 22.179     | 22.179     |   0.0 | 96.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089589   | 0.089589   | 0.089589   |   0.0 |  0.39
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.58082    | 0.58082    | 0.58082    |   0.0 |  2.54
Other   |            | 0.03966    |            |       |  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:  405444 ave 405444 max 405444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405444
Ave neighs/atom = 101.361
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 = 253.210042281051, Press = -0.904769563303633
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -22813.155   -22813.155   -22944.507   -22944.507    254.10949    254.10949     60580.22     60580.22     140.0489     140.0489 
   21000   -22816.865   -22816.865   -22944.543   -22944.543    247.00204    247.00204    60614.155    60614.155   -1456.4091   -1456.4091 
Loop time of 21.7702 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.969 ns/day, 6.047 hours/ns, 45.934 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.28      | 21.28      | 21.28      |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10951    | 0.10951    | 0.10951    |   0.0 |  0.50
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34055    | 0.34055    | 0.34055    |   0.0 |  1.56
Other   |            | 0.0397     |            |       |  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:  404648 ave 404648 max 404648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404648
Ave neighs/atom = 101.162
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 = 253.262933180009, Press = 1.23370907838401
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -22816.865   -22816.865   -22944.543   -22944.543    247.00204    247.00204    60614.155    60614.155   -1456.4091   -1456.4091 
   22000   -22816.334   -22816.334   -22947.203   -22947.203    253.17484    253.17484    60560.181    60560.181    737.90919    737.90919 
Loop time of 22.2848 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.877 ns/day, 6.190 hours/ns, 44.874 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.767     | 21.767     | 21.767     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10582    | 0.10582    | 0.10582    |   0.0 |  0.47
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.35214    | 0.35214    | 0.35214    |   0.0 |  1.58
Other   |            | 0.05981    |            |       |  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:  403448 ave 403448 max 403448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 403448
Ave neighs/atom = 100.862
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 = 253.280527038142, Press = 1.58789878940132
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -22816.334   -22816.334   -22947.203   -22947.203    253.17484    253.17484    60560.181    60560.181    737.90919    737.90919 
   23000   -22812.453   -22812.453   -22943.731   -22943.731    253.96664    253.96664    60589.671    60589.671   -322.79153   -322.79153 
Loop time of 21.5717 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.005 ns/day, 5.992 hours/ns, 46.357 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.143     | 21.143     | 21.143     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099684   | 0.099684   | 0.099684   |   0.0 |  0.46
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.30972    | 0.30972    | 0.30972    |   0.0 |  1.44
Other   |            | 0.01961    |            |       |  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:  404614 ave 404614 max 404614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404614
Ave neighs/atom = 101.153
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
60578.013751889

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0