# 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 3.633761629462242*${_u_distance}
variable latticeconst_converted equal 3.633761629462242*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.63376162946224
Lattice spacing in x,y,z = 3.63376 3.63376 3.63376
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.3376 36.3376 36.3376)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000466824 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim SNAP_ZuoChenLi_2019_Cu__MO_931672895580_000
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47981.0009909436    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47981.0009909436/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47981.0009909436/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47981.0009909436/(1*1*${_u_distance})
variable      V0_metal equal 47981.0009909436/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47981.0009909436*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47981.0009909436 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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16274.224   -16274.224    -16405.08    -16405.08       253.15       253.15    47981.001    47981.001    2913.0441    2913.0441 
    1000   -16135.997   -16135.997   -16265.761   -16265.761    251.03626    251.03626    48401.006    48401.006    1649.7448    1649.7448 
Loop time of 2920.34 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.030 ns/day, 811.207 hours/ns, 0.342 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2920       | 2920       | 2920       |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056341   | 0.056341   | 0.056341   |   0.0 |  0.00
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3085     | 0.3085     | 0.3085     |   0.0 |  0.01
Other   |            | 0.01791    |            |       |  0.00

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:  312000 ave 312000 max 312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
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) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16135.997   -16135.997   -16265.761   -16265.761    251.03626    251.03626    48401.006    48401.006    1649.7448    1649.7448 
    2000   -16145.649   -16145.649   -16279.828   -16279.828    259.57909    259.57909    48465.594    48465.594   -1380.3377   -1380.3377 
Loop time of 2825.01 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.031 ns/day, 784.725 hours/ns, 0.354 timesteps/s
60.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2824.7     | 2824.7     | 2824.7     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076408   | 0.076408   | 0.076408   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.22899    | 0.22899    | 0.22899    |   0.0 |  0.01
Other   |            | 0.01777    |            |       |  0.00

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:  312476 ave 312476 max 312476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312476
Ave neighs/atom = 78.119
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) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16145.649   -16145.649   -16279.828   -16279.828    259.57909    259.57909    48465.594    48465.594   -1380.3377   -1380.3377 
    3000   -16142.271   -16142.271   -16275.558   -16275.558    257.85326    257.85326    48441.953    48441.953   -258.55374   -258.55374 
Loop time of 2750.53 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.031 ns/day, 764.035 hours/ns, 0.364 timesteps/s
62.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2750.3     | 2750.3     | 2750.3     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036549   | 0.036549   | 0.036549   |   0.0 |  0.00
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.18369    | 0.18369    | 0.18369    |   0.0 |  0.01
Other   |            | 0.01805    |            |       |  0.00

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:  312368 ave 312368 max 312368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312368
Ave neighs/atom = 78.092
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) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16142.271   -16142.271   -16275.558   -16275.558    257.85326    257.85326    48441.953    48441.953   -258.55374   -258.55374 
    4000   -16143.061   -16143.061   -16270.445   -16270.445    246.43346    246.43346    48447.195    48447.195   -202.85898   -202.85898 
Loop time of 2579.31 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.033 ns/day, 716.476 hours/ns, 0.388 timesteps/s
66.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2578.8     | 2578.8     | 2578.8     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09656    | 0.09656    | 0.09656    |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.32981    | 0.32981    | 0.32981    |   0.0 |  0.01
Other   |            | 0.03797    |            |       |  0.00

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:  312306 ave 312306 max 312306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312306
Ave neighs/atom = 78.0765
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) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16143.061   -16143.061   -16270.445   -16270.445    246.43346    246.43346    48447.195    48447.195   -202.85898   -202.85898 
    5000    -16145.53    -16145.53   -16274.691   -16274.691    249.87002    249.87002    48442.823    48442.823   -351.15237   -351.15237 
Loop time of 2430.81 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.036 ns/day, 675.226 hours/ns, 0.411 timesteps/s
70.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2430.4     | 2430.4     | 2430.4     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036549   | 0.036549   | 0.036549   |   0.0 |  0.00
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.36932    | 0.36932    | 0.36932    |   0.0 |  0.02
Other   |            | 0.01805    |            |       |  0.00

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:  312374 ave 312374 max 312374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312374
Ave neighs/atom = 78.0935
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 = 254.332367120561, Press = -415.519384588761
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -16145.53    -16145.53   -16274.691   -16274.691    249.87002    249.87002    48442.823    48442.823   -351.15237   -351.15237 
    6000   -16140.376   -16140.376   -16271.795   -16271.795    254.23934    254.23934    48407.456    48407.456    1036.7167    1036.7167 
Loop time of 2417.43 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.036 ns/day, 671.508 hours/ns, 0.414 timesteps/s
71.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2417.2     | 2417.2     | 2417.2     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05712    | 0.05712    | 0.05712    |   0.0 |  0.00
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.19457    | 0.19457    | 0.19457    |   0.0 |  0.01
Other   |            | 0.01801    |            |       |  0.00

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:  312444 ave 312444 max 312444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312444
Ave neighs/atom = 78.111
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 = 253.046682433438, Press = -25.502687103037
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -16140.376   -16140.376   -16271.795   -16271.795    254.23934    254.23934    48407.456    48407.456    1036.7167    1036.7167 
    7000    -16145.49    -16145.49   -16274.867   -16274.867    250.28882    250.28882    48373.837    48373.837    1648.2157    1648.2157 
Loop time of 2422.66 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.036 ns/day, 672.962 hours/ns, 0.413 timesteps/s
71.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2422.4     | 2422.4     | 2422.4     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036782   | 0.036782   | 0.036782   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.17507    | 0.17507    | 0.17507    |   0.0 |  0.01
Other   |            | 0.01789    |            |       |  0.00

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:  312402 ave 312402 max 312402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312402
Ave neighs/atom = 78.1005
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 = 253.082166155571, Press = 12.2582488593047
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -16145.49    -16145.49   -16274.867   -16274.867    250.28882    250.28882    48373.837    48373.837    1648.2157    1648.2157 
    8000   -16144.756   -16144.756   -16277.003   -16277.003    255.84057    255.84057    48422.733    48422.733    73.267046    73.267046 
Loop time of 2398.87 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.036 ns/day, 666.354 hours/ns, 0.417 timesteps/s
71.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2398.6     | 2398.6     | 2398.6     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036621   | 0.036621   | 0.036621   |   0.0 |  0.00
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.17445    | 0.17445    | 0.17445    |   0.0 |  0.01
Other   |            | 0.03789    |            |       |  0.00

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:  312402 ave 312402 max 312402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312402
Ave neighs/atom = 78.1005
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 = 253.193240626318, Press = 16.1886174853724
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16144.756   -16144.756   -16277.003   -16277.003    255.84057    255.84057    48422.733    48422.733    73.267046    73.267046 
    9000   -16142.444   -16142.444   -16273.842   -16273.842    254.19851    254.19851    48468.167    48468.167   -1041.9973   -1041.9973 
Loop time of 2416.06 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.036 ns/day, 671.128 hours/ns, 0.414 timesteps/s
71.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2415.6     | 2415.6     | 2415.6     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076276   | 0.076276   | 0.076276   |   0.0 |  0.00
Output  | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 |   0.0 |  0.00
Modify  | 0.28396    | 0.28396    | 0.28396    |   0.0 |  0.01
Other   |            | 0.07788    |            |       |  0.00

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:  312376 ave 312376 max 312376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312376
Ave neighs/atom = 78.094
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 = 253.095211843391, Press = -0.758084386133955
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16142.444   -16142.444   -16273.842   -16273.842    254.19851    254.19851    48468.167    48468.167   -1041.9973   -1041.9973 
   10000   -16144.213   -16144.213   -16275.483   -16275.483    253.95082    253.95082    48436.522    48436.522     -167.803     -167.803 
Loop time of 2540.14 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.034 ns/day, 705.595 hours/ns, 0.394 timesteps/s
71.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2539.8     | 2539.8     | 2539.8     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038557   | 0.038557   | 0.038557   |   0.0 |  0.00
Output  | 9.203e-05  | 9.203e-05  | 9.203e-05  |   0.0 |  0.00
Modify  | 0.30162    | 0.30162    | 0.30162    |   0.0 |  0.01
Other   |            | 0.03894    |            |       |  0.00

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:  312356 ave 312356 max 312356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312356
Ave neighs/atom = 78.089
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 = 253.240719428522, Press = -5.36496371626078
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16144.213   -16144.213   -16275.483   -16275.483    253.95082    253.95082    48436.522    48436.522     -167.803     -167.803 
   11000   -16137.807   -16137.807   -16271.082   -16271.082    257.82975    257.82975    48422.985    48422.985    619.82485    619.82485 
Loop time of 2319.97 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.037 ns/day, 644.435 hours/ns, 0.431 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2319.6     | 2319.6     | 2319.6     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039853   | 0.039853   | 0.039853   |   0.0 |  0.00
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.26908    | 0.26908    | 0.26908    |   0.0 |  0.01
Other   |            | 0.0185     |            |       |  0.00

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:  312398 ave 312398 max 312398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312398
Ave neighs/atom = 78.0995
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 = 253.340708820604, Press = -6.35038095813411
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16137.807   -16137.807   -16271.082   -16271.082    257.82975    257.82975    48422.985    48422.985    619.82485    619.82485 
   12000   -16146.067   -16146.067   -16275.291   -16275.291    249.99301    249.99301    48368.401    48368.401    1924.8196    1924.8196 
Loop time of 2246.99 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.038 ns/day, 624.164 hours/ns, 0.445 timesteps/s
76.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2246.7     | 2246.7     | 2246.7     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05679    | 0.05679    | 0.05679    |   0.0 |  0.00
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.17489    | 0.17489    | 0.17489    |   0.0 |  0.01
Other   |            | 0.03797    |            |       |  0.00

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:  312430 ave 312430 max 312430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312430
Ave neighs/atom = 78.1075
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 = 253.459666636166, Press = 2.50067871650423
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16146.067   -16146.067   -16275.291   -16275.291    249.99301    249.99301    48368.401    48368.401    1924.8196    1924.8196 
   13000   -16141.767   -16141.767   -16273.808   -16273.808    255.44287    255.44287    48429.823    48429.823    143.80873    143.80873 
Loop time of 2244.25 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.038 ns/day, 623.402 hours/ns, 0.446 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2244       | 2244       | 2244       |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056706   | 0.056706   | 0.056706   |   0.0 |  0.00
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.19516    | 0.19516    | 0.19516    |   0.0 |  0.01
Other   |            | 0.03792    |            |       |  0.00

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:  312454 ave 312454 max 312454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312454
Ave neighs/atom = 78.1135
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 = 253.299029330149, Press = 6.99420651705019
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16141.767   -16141.767   -16273.808   -16273.808    255.44287    255.44287    48429.823    48429.823    143.80873    143.80873 
   14000   -16147.094   -16147.094   -16275.694   -16275.694    248.78467    248.78467    48462.437    48462.437   -997.91253   -997.91253 
Loop time of 2332.27 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.037 ns/day, 647.853 hours/ns, 0.429 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2332       | 2332       | 2332       |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038129   | 0.038129   | 0.038129   |   0.0 |  0.00
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.19872    | 0.19872    | 0.19872    |   0.0 |  0.01
Other   |            | 0.01886    |            |       |  0.00

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:  312414 ave 312414 max 312414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312414
Ave neighs/atom = 78.1035
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 = 253.156985061462, Press = 0.226505165346294
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -16147.094   -16147.094   -16275.694   -16275.694    248.78467    248.78467    48462.437    48462.437   -997.91253   -997.91253 
   15000   -16141.258   -16141.258   -16274.108   -16274.108    257.00676    257.00676    48455.845    48455.845   -629.31692   -629.31692 
Loop time of 2237.85 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.039 ns/day, 621.625 hours/ns, 0.447 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2237.6     | 2237.6     | 2237.6     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036437   | 0.036437   | 0.036437   |   0.0 |  0.00
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.17431    | 0.17431    | 0.17431    |   0.0 |  0.01
Other   |            | 0.03664    |            |       |  0.00

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:  312342 ave 312342 max 312342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312342
Ave neighs/atom = 78.0855
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 = 253.10834430225, Press = -1.95298233475886
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -16141.258   -16141.258   -16274.108   -16274.108    257.00676    257.00676    48455.845    48455.845   -629.31692   -629.31692 
   16000   -16142.337   -16142.337   -16273.232   -16273.232     253.2252     253.2252    48418.128    48418.128    587.36027    587.36027 
Loop time of 2226.61 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.039 ns/day, 618.503 hours/ns, 0.449 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2226.3     | 2226.3     | 2226.3     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036535   | 0.036535   | 0.036535   |   0.0 |  0.00
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.21404    | 0.21404    | 0.21404    |   0.0 |  0.01
Other   |            | 0.03791    |            |       |  0.00

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:  312368 ave 312368 max 312368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312368
Ave neighs/atom = 78.092
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 = 253.182237257826, Press = -1.89518649702857
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -16142.337   -16142.337   -16273.232   -16273.232     253.2252     253.2252    48418.128    48418.128    587.36027    587.36027 
   17000   -16144.757   -16144.757   -16276.497   -16276.497    254.86044    254.86044    48389.483    48389.483    1136.9149    1136.9149 
Loop time of 2233.92 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.039 ns/day, 620.535 hours/ns, 0.448 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2233.7     | 2233.7     | 2233.7     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05644    | 0.05644    | 0.05644    |   0.0 |  0.00
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.19385    | 0.19385    | 0.19385    |   0.0 |  0.01
Other   |            | 0.01785    |            |       |  0.00

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:  312418 ave 312418 max 312418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312418
Ave neighs/atom = 78.1045
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 = 253.176657828994, Press = -1.61047260096116
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -16144.757   -16144.757   -16276.497   -16276.497    254.86044    254.86044    48389.483    48389.483    1136.9149    1136.9149 
   18000   -16142.336   -16142.336   -16272.575   -16272.575    251.95675    251.95675    48372.374    48372.374    1896.4185    1896.4185 
Loop time of 2228.32 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.039 ns/day, 618.978 hours/ns, 0.449 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2228.1     | 2228.1     | 2228.1     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036271   | 0.036271   | 0.036271   |   0.0 |  0.00
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.19377    | 0.19377    | 0.19377    |   0.0 |  0.01
Other   |            | 0.01777    |            |       |  0.00

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:  312356 ave 312356 max 312356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312356
Ave neighs/atom = 78.089
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 = 253.127356109872, Press = 1.54146875188872
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -16142.336   -16142.336   -16272.575   -16272.575    251.95675    251.95675    48372.374    48372.374    1896.4185    1896.4185 
   19000   -16145.359   -16145.359   -16275.621   -16275.621    252.00156    252.00156    48419.743    48419.743    286.78585    286.78585 
Loop time of 2231.49 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.039 ns/day, 619.859 hours/ns, 0.448 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2231.2     | 2231.2     | 2231.2     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036429   | 0.036429   | 0.036429   |   0.0 |  0.00
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.21436    | 0.21436    | 0.21436    |   0.0 |  0.01
Other   |            | 0.01785    |            |       |  0.00

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:  312424 ave 312424 max 312424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312424
Ave neighs/atom = 78.106
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 = 253.06310225802, Press = 2.63839129003677
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -16145.359   -16145.359   -16275.621   -16275.621    252.00156    252.00156    48419.743    48419.743    286.78585    286.78585 
   20000   -16144.946   -16144.946   -16275.217   -16275.217    252.01845    252.01845      48455.2      48455.2   -781.04425   -781.04425 
Loop time of 2252.14 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.038 ns/day, 625.593 hours/ns, 0.444 timesteps/s
76.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2251.8     | 2251.8     | 2251.8     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052051   | 0.052051   | 0.052051   |   0.0 |  0.00
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.22501    | 0.22501    | 0.22501    |   0.0 |  0.01
Other   |            | 0.01785    |            |       |  0.00

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:  312374 ave 312374 max 312374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312374
Ave neighs/atom = 78.0935
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
48433.6729882608

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0