# 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 3.614999085664749*${_u_distance}
variable latticeconst_converted equal 3.614999085664749*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61499908566475
Lattice spacing in x,y,z = 3.615 3.615 3.615
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.15 36.15 36.15)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.010515 secs

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

# specify which KIM Model to use
pair_style adp
pair_coeff * * ./SM_667696763561_000-files/b'AlCu.adp' Cu
Reading potential file ./SM_667696763561_000-files/b'AlCu.adp' with DATE: 2011-06-20
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 47241.5975287927    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.5975287927/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.5975287927/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.5975287927/(1*1*${_u_distance})
variable      V0_metal equal 47241.5975287927/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47241.5975287927*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47241.5975287927 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.28721
  ghost atom cutoff = 8.28721
  binsize = 4.1436, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13987.791   -13987.791       -14160       -14160       333.15       333.15    47241.598    47241.598     3893.559     3893.559 
    1000   -13800.465   -13800.465   -13977.244   -13977.244    341.99153    341.99153    47982.961    47982.961    937.44664    937.44664 
Loop time of 49.8486 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.733 ns/day, 13.847 hours/ns, 20.061 timesteps/s
55.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.469     | 49.469     | 49.469     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081116   | 0.081116   | 0.081116   |   0.0 |  0.16
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.27742    | 0.27742    | 0.27742    |   0.0 |  0.56
Other   |            | 0.02085    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    400000 ave 400000 max 400000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 400000
Ave neighs/atom = 100
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) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13800.465   -13800.465   -13977.244   -13977.244    341.99153    341.99153    47982.961    47982.961    937.44664    937.44664 
    2000   -13817.337   -13817.337   -13987.681   -13987.681    329.54234    329.54234    47989.941    47989.941   -630.17229   -630.17229 
Loop time of 50.5036 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.711 ns/day, 14.029 hours/ns, 19.801 timesteps/s
54.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.236     | 50.236     | 50.236     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070614   | 0.070614   | 0.070614   |   0.0 |  0.14
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.17629    | 0.17629    | 0.17629    |   0.0 |  0.35
Other   |            | 0.02056    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    396581 ave 396581 max 396581 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396581
Ave neighs/atom = 99.1453
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) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13817.337   -13817.337   -13987.681   -13987.681    329.54234    329.54234    47989.941    47989.941   -630.17229   -630.17229 
    3000   -13806.479   -13806.479   -13977.416   -13977.416    330.68916    330.68916    48035.359    48035.359   -824.17097   -824.17097 
Loop time of 45.0228 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.919 ns/day, 12.506 hours/ns, 22.211 timesteps/s
62.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.564     | 44.564     | 44.564     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091282   | 0.091282   | 0.091282   |   0.0 |  0.20
Output  | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 |   0.0 |  0.00
Modify  | 0.34709    | 0.34709    | 0.34709    |   0.0 |  0.77
Other   |            | 0.02089    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    396565 ave 396565 max 396565 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396565
Ave neighs/atom = 99.1412
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) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13806.479   -13806.479   -13977.416   -13977.416    330.68916    330.68916    48035.359    48035.359   -824.17097   -824.17097 
    4000   -13817.179   -13817.179   -13985.606   -13985.606    325.83319    325.83319    47969.734    47969.734    229.20925    229.20925 
Loop time of 43.9393 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.966 ns/day, 12.205 hours/ns, 22.759 timesteps/s
64.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.65      | 43.65      | 43.65      |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051025   | 0.051025   | 0.051025   |   0.0 |  0.12
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.21696    | 0.21696    | 0.21696    |   0.0 |  0.49
Other   |            | 0.02082    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    396190 ave 396190 max 396190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396190
Ave neighs/atom = 99.0475
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) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13817.179   -13817.179   -13985.606   -13985.606    325.83319    325.83319    47969.734    47969.734    229.20925    229.20925 
    5000   -13806.656   -13806.656   -13981.335   -13981.335    337.93001    337.93001    47957.498    47957.498    1138.7308    1138.7308 
Loop time of 43.5773 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.983 ns/day, 12.105 hours/ns, 22.948 timesteps/s
64.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.247     | 43.247     | 43.247     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051199   | 0.051199   | 0.051199   |   0.0 |  0.12
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.23775    | 0.23775    | 0.23775    |   0.0 |  0.55
Other   |            | 0.04106    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    396787 ave 396787 max 396787 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396787
Ave neighs/atom = 99.1967
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 = 338.576652843173, Press = -49.4787270648171
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13806.656   -13806.656   -13981.335   -13981.335    337.93001    337.93001    47957.498    47957.498    1138.7308    1138.7308 
    6000   -13815.255   -13815.255    -13983.67    -13983.67    325.81071    325.81071    47984.334    47984.334   -46.168188   -46.168188 
Loop time of 42.97 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.011 ns/day, 11.936 hours/ns, 23.272 timesteps/s
65.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.615     | 42.615     | 42.615     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091321   | 0.091321   | 0.091321   |   0.0 |  0.21
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.20273    | 0.20273    | 0.20273    |   0.0 |  0.47
Other   |            | 0.061      |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    396609 ave 396609 max 396609 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396609
Ave neighs/atom = 99.1522
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.173670507942, Press = 52.9253901189468
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13815.255   -13815.255    -13983.67    -13983.67    325.81071    325.81071    47984.334    47984.334   -46.168188   -46.168188 
    7000   -13809.037   -13809.037   -13982.057   -13982.057    334.71858    334.71858    48073.517    48073.517   -2448.0115   -2448.0115 
Loop time of 37.8068 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.285 ns/day, 10.502 hours/ns, 26.450 timesteps/s
75.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.531     | 37.531     | 37.531     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051837   | 0.051837   | 0.051837   |   0.0 |  0.14
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.20331    | 0.20331    | 0.20331    |   0.0 |  0.54
Other   |            | 0.02088    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    396535 ave 396535 max 396535 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396535
Ave neighs/atom = 99.1338
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.474064496965, Press = -3.36482980991512
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13809.037   -13809.037   -13982.057   -13982.057    334.71858    334.71858    48073.517    48073.517   -2448.0115   -2448.0115 
    8000   -13806.162   -13806.162   -13981.029   -13981.029    338.29352    338.29352    48014.744    48014.744   -532.87923   -532.87923 
Loop time of 40.2313 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.148 ns/day, 11.175 hours/ns, 24.856 timesteps/s
70.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.936     | 39.936     | 39.936     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071903   | 0.071903   | 0.071903   |   0.0 |  0.18
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.18262    | 0.18262    | 0.18262    |   0.0 |  0.45
Other   |            | 0.04105    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    396038 ave 396038 max 396038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396038
Ave neighs/atom = 99.0095
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.195702669822, Press = -13.6159545607388
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13806.162   -13806.162   -13981.029   -13981.029    338.29352    338.29352    48014.744    48014.744   -532.87923   -532.87923 
    9000   -13814.755   -13814.755   -13985.677   -13985.677    330.65922    330.65922    47926.525    47926.525    1515.0389    1515.0389 
Loop time of 40.7768 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.119 ns/day, 11.327 hours/ns, 24.524 timesteps/s
69.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.397     | 40.397     | 40.397     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081928   | 0.081928   | 0.081928   |   0.0 |  0.20
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.21663    | 0.21663    | 0.21663    |   0.0 |  0.53
Other   |            | 0.08092    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    396397 ave 396397 max 396397 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396397
Ave neighs/atom = 99.0992
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.319217540192, Press = -3.23454180949683
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13814.755   -13814.755   -13985.677   -13985.677    330.65922    330.65922    47926.525    47926.525    1515.0389    1515.0389 
   10000   -13803.409   -13803.409    -13978.23    -13978.23    338.20397    338.20397    47973.018    47973.018    1017.9697    1017.9697 
Loop time of 39.1005 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.210 ns/day, 10.861 hours/ns, 25.575 timesteps/s
72.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.864     | 38.864     | 38.864     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051962   | 0.051962   | 0.051962   |   0.0 |  0.13
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.16348    | 0.16348    | 0.16348    |   0.0 |  0.42
Other   |            | 0.02094    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    396989 ave 396989 max 396989 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396989
Ave neighs/atom = 99.2472
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.59035513008, Press = 4.99378402358956
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13803.409   -13803.409    -13978.23    -13978.23    338.20397    338.20397    47973.018    47973.018    1017.9697    1017.9697 
   11000   -13811.738   -13811.738   -13983.053   -13983.053    331.42024    331.42024    48011.653    48011.653   -704.26389   -704.26389 
Loop time of 37.3523 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.313 ns/day, 10.376 hours/ns, 26.772 timesteps/s
75.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.036     | 37.036     | 37.036     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051964   | 0.051964   | 0.051964   |   0.0 |  0.14
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.22296    | 0.22296    | 0.22296    |   0.0 |  0.60
Other   |            | 0.04091    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    396437 ave 396437 max 396437 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396437
Ave neighs/atom = 99.1093
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.684516663193, Press = 3.32096853720306
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13811.738   -13811.738   -13983.053   -13983.053    331.42024    331.42024    48011.653    48011.653   -704.26389   -704.26389 
   12000   -13812.877   -13812.877   -13986.573   -13986.573    336.02646    336.02646    48021.392    48021.392   -1330.3688   -1330.3688 
Loop time of 36.3872 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.374 ns/day, 10.108 hours/ns, 27.482 timesteps/s
77.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.092     | 36.092     | 36.092     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071351   | 0.071351   | 0.071351   |   0.0 |  0.20
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.20242    | 0.20242    | 0.20242    |   0.0 |  0.56
Other   |            | 0.02086    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    396339 ave 396339 max 396339 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396339
Ave neighs/atom = 99.0847
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.771411566164, Press = -5.36458214863912
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13812.877   -13812.877   -13986.573   -13986.573    336.02646    336.02646    48021.392    48021.392   -1330.3688   -1330.3688 
   13000   -13815.973   -13815.973   -13987.105   -13987.105     331.0657     331.0657     47920.11     47920.11    1544.6694    1544.6694 
Loop time of 35.6456 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.424 ns/day, 9.902 hours/ns, 28.054 timesteps/s
79.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.349     | 35.349     | 35.349     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071933   | 0.071933   | 0.071933   |   0.0 |  0.20
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.20332    | 0.20332    | 0.20332    |   0.0 |  0.57
Other   |            | 0.02108    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    396621 ave 396621 max 396621 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396621
Ave neighs/atom = 99.1552
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.671848833278, Press = -7.54752868438303
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13815.973   -13815.973   -13987.105   -13987.105     331.0657     331.0657     47920.11     47920.11    1544.6694    1544.6694 
   14000   -13810.654   -13810.654   -13984.145   -13984.145    335.62914    335.62914    47926.312    47926.312    1723.8279    1723.8279 
Loop time of 37.5943 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.298 ns/day, 10.443 hours/ns, 26.600 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    | 37.259     | 37.259     | 37.259     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072582   | 0.072582   | 0.072582   |   0.0 |  0.19
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.24174    | 0.24174    | 0.24174    |   0.0 |  0.64
Other   |            | 0.0213     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    397108 ave 397108 max 397108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397108
Ave neighs/atom = 99.277
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.508216336616, Press = 5.6120135279203
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13810.654   -13810.654   -13984.145   -13984.145    335.62914    335.62914    47926.312    47926.312    1723.8279    1723.8279 
   15000    -13810.31    -13810.31   -13985.647   -13985.647    339.20277    339.20277    48002.827    48002.827   -660.18362   -660.18362 
Loop time of 48.2819 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.789 ns/day, 13.412 hours/ns, 20.712 timesteps/s
61.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.896     | 47.896     | 47.896     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074243   | 0.074243   | 0.074243   |   0.0 |  0.15
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28826    | 0.28826    | 0.28826    |   0.0 |  0.60
Other   |            | 0.02302    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    396878 ave 396878 max 396878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396878
Ave neighs/atom = 99.2195
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.632181953227, Press = 2.50590254044343
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -13810.31    -13810.31   -13985.647   -13985.647    339.20277    339.20277    48002.827    48002.827   -660.18362   -660.18362 
   16000   -13815.536   -13815.536   -13985.589   -13985.589    328.97815    328.97815    47987.598    47987.598   -291.85218   -291.85218 
Loop time of 46.1816 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.871 ns/day, 12.828 hours/ns, 21.654 timesteps/s
65.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.836     | 45.836     | 45.836     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055008   | 0.055008   | 0.055008   |   0.0 |  0.12
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.2288     | 0.2288     | 0.2288     |   0.0 |  0.50
Other   |            | 0.06214    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    396449 ave 396449 max 396449 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396449
Ave neighs/atom = 99.1123
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.600674955202, Press = 0.0749265758237369
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13815.536   -13815.536   -13985.589   -13985.589    328.97815    328.97815    47987.598    47987.598   -291.85218   -291.85218 
   17000   -13811.948   -13811.948   -13982.725   -13982.725    330.37855    330.37855    47972.482    47972.482    429.12158    429.12158 
Loop time of 46.6091 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.854 ns/day, 12.947 hours/ns, 21.455 timesteps/s
63.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.154     | 46.154     | 46.154     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14445    | 0.14445    | 0.14445    |   0.0 |  0.31
Output  | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 |   0.0 |  0.00
Modify  | 0.28852    | 0.28852    | 0.28852    |   0.0 |  0.62
Other   |            | 0.02187    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    396660 ave 396660 max 396660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396660
Ave neighs/atom = 99.165
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.431290106201, Press = -1.38070049330033
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13811.948   -13811.948   -13982.725   -13982.725    330.37855    330.37855    47972.482    47972.482    429.12158    429.12158 
   18000   -13813.838   -13813.838   -13984.265   -13984.265    329.70133    329.70133     47950.27     47950.27    907.20077    907.20077 
Loop time of 48.3205 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.788 ns/day, 13.422 hours/ns, 20.695 timesteps/s
62.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.856     | 47.856     | 47.856     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1345     | 0.1345     | 0.1345     |   0.0 |  0.28
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.26777    | 0.26777    | 0.26777    |   0.0 |  0.55
Other   |            | 0.06198    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    396637 ave 396637 max 396637 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396637
Ave neighs/atom = 99.1593
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.346427580469, Press = -2.25218696073904
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13813.838   -13813.838   -13984.265   -13984.265    329.70133    329.70133     47950.27     47950.27    907.20077    907.20077 
   19000   -13811.675   -13811.675   -13983.677   -13983.677    332.75022    332.75022    47946.167    47946.167    1123.5609    1123.5609 
Loop time of 47.7851 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.808 ns/day, 13.274 hours/ns, 20.927 timesteps/s
63.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.444     | 47.444     | 47.444     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074363   | 0.074363   | 0.074363   |   0.0 |  0.16
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.24494    | 0.24494    | 0.24494    |   0.0 |  0.51
Other   |            | 0.02203    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    396689 ave 396689 max 396689 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396689
Ave neighs/atom = 99.1723
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.170612355077, Press = 3.29533628768279
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13811.675   -13811.675   -13983.677   -13983.677    332.75022    332.75022    47946.167    47946.167    1123.5609    1123.5609 
   20000   -13808.165   -13808.165   -13982.288   -13982.288    336.85171    336.85171    48043.283    48043.283   -1447.5571   -1447.5571 
Loop time of 47.0859 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.835 ns/day, 13.079 hours/ns, 21.238 timesteps/s
63.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.661     | 46.661     | 46.661     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054549   | 0.054549   | 0.054549   |   0.0 |  0.12
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.28846    | 0.28846    | 0.28846    |   0.0 |  0.61
Other   |            | 0.08229    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    396726 ave 396726 max 396726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396726
Ave neighs/atom = 99.1815
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
47986.2930955382

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0