# 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 3.6336620748043056*${_u_distance}
variable latticeconst_converted equal 3.6336620748043056*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.63366207480431
Lattice spacing in x,y,z = 3.63366 3.63366 3.63366
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.3366 36.3366 36.3366)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000444889 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_LiHuChen_2018_Cu__MO_529419924683_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 47977.0574731016    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47977.0574731016/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47977.0574731016/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47977.0574731016/(1*1*${_u_distance})
variable      V0_metal equal 47977.0574731016/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47977.0574731016*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47977.0574731016 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 = 5.7
  ghost atom cutoff = 5.7
  binsize = 2.85, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16233.977   -16233.977   -16406.186   -16406.186       333.15       333.15    47977.057    47977.057    3833.8938    3833.8938 
    1000    -16053.14    -16053.14   -16232.236   -16232.236    346.47312    346.47312    48967.734    48967.734    375.36745    375.36745 
Loop time of 1901.88 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.045 ns/day, 528.301 hours/ns, 0.526 timesteps/s
28.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1901       | 1901       | 1901       |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23595    | 0.23595    | 0.23595    |   0.0 |  0.01
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.52545    | 0.52545    | 0.52545    |   0.0 |  0.03
Other   |            | 0.09584    |            |       |  0.01

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:  216000 ave 216000 max 216000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216000
Ave neighs/atom = 54
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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -16053.14    -16053.14   -16232.236   -16232.236    346.47312    346.47312    48967.734    48967.734    375.36745    375.36745 
    2000   -16069.603   -16069.603   -16236.015   -16236.015     321.9353     321.9353    48933.794    48933.794    486.89397    486.89397 
Loop time of 1871.8 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.046 ns/day, 519.944 hours/ns, 0.534 timesteps/s
28.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1871       | 1871       | 1871       |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097295   | 0.097295   | 0.097295   |   0.0 |  0.01
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.60464    | 0.60464    | 0.60464    |   0.0 |  0.03
Other   |            | 0.0484     |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5824 ave 5824 max 5824 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:  239456 ave 239456 max 239456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239456
Ave neighs/atom = 59.864
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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16069.603   -16069.603   -16236.015   -16236.015     321.9353     321.9353    48933.794    48933.794    486.89397    486.89397 
    3000   -16058.414   -16058.414   -16232.445   -16232.445    336.67532    336.67532    48994.172    48994.172   -506.86247   -506.86247 
Loop time of 2032.06 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.043 ns/day, 564.462 hours/ns, 0.492 timesteps/s
26.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2031.1     | 2031.1     | 2031.1     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15681    | 0.15681    | 0.15681    |   0.0 |  0.01
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.77876    | 0.77876    | 0.77876    |   0.0 |  0.04
Other   |            | 0.01828    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5819 ave 5819 max 5819 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:  240082 ave 240082 max 240082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 240082
Ave neighs/atom = 60.0205
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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16058.414   -16058.414   -16232.445   -16232.445    336.67532    336.67532    48994.172    48994.172   -506.86247   -506.86247 
    4000   -16064.359   -16064.359   -16236.407   -16236.407    332.83891    332.83891     48972.47     48972.47   -432.38543   -432.38543 
Loop time of 1920.52 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.045 ns/day, 533.479 hours/ns, 0.521 timesteps/s
27.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1920       | 1920       | 1920       |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08687    | 0.08687    | 0.08687    |   0.0 |  0.00
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39253    | 0.39253    | 0.39253    |   0.0 |  0.02
Other   |            | 0.06827    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5811 ave 5811 max 5811 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:  239586 ave 239586 max 239586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239586
Ave neighs/atom = 59.8965
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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16064.359   -16064.359   -16236.407   -16236.407    332.83891    332.83891     48972.47     48972.47   -432.38543   -432.38543 
    5000   -16063.276   -16063.276   -16233.843   -16233.843    329.97263    329.97263    48984.158    48984.158   -474.90019   -474.90019 
Loop time of 1997.76 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.043 ns/day, 554.935 hours/ns, 0.501 timesteps/s
26.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1997       | 1997       | 1997       |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17705    | 0.17705    | 0.17705    |   0.0 |  0.01
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.44954    | 0.44954    | 0.44954    |   0.0 |  0.02
Other   |            | 0.1083     |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5823 ave 5823 max 5823 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:  239064 ave 239064 max 239064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239064
Ave neighs/atom = 59.766
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 335.385827117023, Press = 184.968387517945
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16063.276   -16063.276   -16233.843   -16233.843    329.97263    329.97263    48984.158    48984.158   -474.90019   -474.90019 
    6000   -16061.643   -16061.643   -16236.903   -16236.903    339.05145    339.05145    48990.237    48990.237   -923.30205   -923.30205 
Loop time of 1855.47 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.047 ns/day, 515.409 hours/ns, 0.539 timesteps/s
28.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1854.8     | 1854.8     | 1854.8     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.177      | 0.177      | 0.177      |   0.0 |  0.01
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.3955     | 0.3955     | 0.3955     |   0.0 |  0.02
Other   |            | 0.09839    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5824 ave 5824 max 5824 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:  239200 ave 239200 max 239200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239200
Ave neighs/atom = 59.8
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 = 332.48718349761, Press = 30.5917857552388
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -16061.643   -16061.643   -16236.903   -16236.903    339.05145    339.05145    48990.237    48990.237   -923.30205   -923.30205 
    7000   -16064.315   -16064.315   -16233.007   -16233.007    326.34509    326.34509    49007.364    49007.364   -1045.3501   -1045.3501 
Loop time of 1100.29 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.079 ns/day, 305.635 hours/ns, 0.909 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1099.8     | 1099.8     | 1099.8     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036168   | 0.036168   | 0.036168   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.40348    | 0.40348    | 0.40348    |   0.0 |  0.04
Other   |            | 0.05803    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5823 ave 5823 max 5823 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:  239002 ave 239002 max 239002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239002
Ave neighs/atom = 59.7505
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 = 333.085676145807, Press = 2.95536989345201
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16064.315   -16064.315   -16233.007   -16233.007    326.34509    326.34509    49007.364    49007.364   -1045.3501   -1045.3501 
    8000   -16062.431   -16062.431   -16233.825   -16233.825    331.57228    331.57228    49035.034    49035.034   -1777.9075   -1777.9075 
Loop time of 1105.13 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.078 ns/day, 306.982 hours/ns, 0.905 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1104.6     | 1104.6     | 1104.6     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056522   | 0.056522   | 0.056522   |   0.0 |  0.01
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.43353    | 0.43353    | 0.43353    |   0.0 |  0.04
Other   |            | 0.04817    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5809 ave 5809 max 5809 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:  239354 ave 239354 max 239354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239354
Ave neighs/atom = 59.8385
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 = 332.890974747122, Press = -13.2195234596314
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16062.431   -16062.431   -16233.825   -16233.825    331.57228    331.57228    49035.034    49035.034   -1777.9075   -1777.9075 
    9000    -16065.22    -16065.22   -16235.955   -16235.955    330.29835    330.29835    48954.412    48954.412    37.840226    37.840226 
Loop time of 1099.46 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.079 ns/day, 305.405 hours/ns, 0.910 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1099.1     | 1099.1     | 1099.1     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056524   | 0.056524   | 0.056524   |   0.0 |  0.01
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.30703    | 0.30703    | 0.30703    |   0.0 |  0.03
Other   |            | 0.03808    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5815 ave 5815 max 5815 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:  239054 ave 239054 max 239054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239054
Ave neighs/atom = 59.7635
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 = 332.930831280222, Press = -12.3466585200751
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -16065.22    -16065.22   -16235.955   -16235.955    330.29835    330.29835    48954.412    48954.412    37.840226    37.840226 
   10000   -16063.329   -16063.329   -16233.129   -16233.129    328.48904    328.48904    48924.339    48924.339    1206.9588    1206.9588 
Loop time of 1103.84 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.078 ns/day, 306.623 hours/ns, 0.906 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1103.4     | 1103.4     | 1103.4     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056406   | 0.056406   | 0.056406   |   0.0 |  0.01
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.30249    | 0.30249    | 0.30249    |   0.0 |  0.03
Other   |            | 0.03799    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5821 ave 5821 max 5821 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:  240022 ave 240022 max 240022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 240022
Ave neighs/atom = 60.0055
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 = 332.777446722561, Press = 0.662756350990974
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16063.329   -16063.329   -16233.129   -16233.129    328.48904    328.48904    48924.339    48924.339    1206.9588    1206.9588 
   11000   -16060.188   -16060.188   -16236.055   -16236.055      340.227      340.227    48951.849    48951.849     318.4456     318.4456 
Loop time of 1108.18 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.078 ns/day, 307.829 hours/ns, 0.902 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1107.7     | 1107.7     | 1107.7     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036079   | 0.036079   | 0.036079   |   0.0 |  0.00
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39741    | 0.39741    | 0.39741    |   0.0 |  0.04
Other   |            | 0.01807    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5804 ave 5804 max 5804 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:  240134 ave 240134 max 240134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 240134
Ave neighs/atom = 60.0335
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 = 332.775383918937, Press = 2.84740897502999
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16060.188   -16060.188   -16236.055   -16236.055      340.227      340.227    48951.849    48951.849     318.4456     318.4456 
   12000   -16061.782   -16061.782   -16232.576   -16232.576    330.41374    330.41374     48964.67     48964.67    250.37499    250.37499 
Loop time of 1092.08 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.079 ns/day, 303.356 hours/ns, 0.916 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1091.7     | 1091.7     | 1091.7     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076704   | 0.076704   | 0.076704   |   0.0 |  0.01
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.31404    | 0.31404    | 0.31404    |   0.0 |  0.03
Other   |            | 0.03837    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5815 ave 5815 max 5815 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:  239346 ave 239346 max 239346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239346
Ave neighs/atom = 59.8365
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 = 332.765503451249, Press = 4.8767529702461
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16061.782   -16061.782   -16232.576   -16232.576    330.41374    330.41374     48964.67     48964.67    250.37499    250.37499 
   13000   -16059.575   -16059.575   -16233.369   -16233.369    336.21555    336.21555    49025.043    49025.043   -1515.7946   -1515.7946 
Loop time of 1057.55 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.082 ns/day, 293.764 hours/ns, 0.946 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1057.2     | 1057.2     | 1057.2     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036631   | 0.036631   | 0.036631   |   0.0 |  0.00
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.27338    | 0.27338    | 0.27338    |   0.0 |  0.03
Other   |            | 0.01802    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5813 ave 5813 max 5813 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:  239786 ave 239786 max 239786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239786
Ave neighs/atom = 59.9465
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 = 332.728200131903, Press = -1.43229826889977
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16059.575   -16059.575   -16233.369   -16233.369    336.21555    336.21555    49025.043    49025.043   -1515.7946   -1515.7946 
   14000   -16060.378   -16060.378   -16232.863   -16232.863    333.68329    333.68329    48997.291    48997.291   -672.62931   -672.62931 
Loop time of 1054.51 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.082 ns/day, 292.919 hours/ns, 0.948 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1054.1     | 1054.1     | 1054.1     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056487   | 0.056487   | 0.056487   |   0.0 |  0.01
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.27466    | 0.27466    | 0.27466    |   0.0 |  0.03
Other   |            | 0.03816    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5823 ave 5823 max 5823 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:  239196 ave 239196 max 239196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239196
Ave neighs/atom = 59.799
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 = 332.699333053416, Press = -6.63924517013625
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -16060.378   -16060.378   -16232.863   -16232.863    333.68329    333.68329    48997.291    48997.291   -672.62931   -672.62931 
   15000   -16064.131   -16064.131   -16233.909   -16233.909    328.44577    328.44577    48927.738    48927.738    1080.7785    1080.7785 
Loop time of 1050.23 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.082 ns/day, 291.732 hours/ns, 0.952 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1049.9     | 1049.9     | 1049.9     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036932   | 0.036932   | 0.036932   |   0.0 |  0.00
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.23332    | 0.23332    | 0.23332    |   0.0 |  0.02
Other   |            | 0.01802    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5830 ave 5830 max 5830 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:  239538 ave 239538 max 239538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239538
Ave neighs/atom = 59.8845
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 = 332.930816165203, Press = -0.674741573389961
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -16064.131   -16064.131   -16233.909   -16233.909    328.44577    328.44577    48927.738    48927.738    1080.7785    1080.7785 
   16000    -16061.38    -16061.38   -16234.811   -16234.811    335.51448    335.51448    48934.318    48934.318    741.14648    741.14648 
Loop time of 1000.9 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.086 ns/day, 278.027 hours/ns, 0.999 timesteps/s
52.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1000.5     | 1000.5     | 1000.5     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07667    | 0.07667    | 0.07667    |   0.0 |  0.01
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.33424    | 0.33424    | 0.33424    |   0.0 |  0.03
Other   |            | 0.01856    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5819 ave 5819 max 5819 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:  239880 ave 239880 max 239880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239880
Ave neighs/atom = 59.97
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 = 333.087642008743, Press = 0.616300689002934
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -16061.38    -16061.38   -16234.811   -16234.811    335.51448    335.51448    48934.318    48934.318    741.14648    741.14648 
   17000   -16062.173   -16062.173   -16233.801   -16233.801    332.02568    332.02568    48952.873    48952.873    436.16468    436.16468 
Loop time of 999.527 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.086 ns/day, 277.646 hours/ns, 1.000 timesteps/s
52.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 999.22     | 999.22     | 999.22     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036237   | 0.036237   | 0.036237   |   0.0 |  0.00
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.25302    | 0.25302    | 0.25302    |   0.0 |  0.03
Other   |            | 0.0181     |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5808 ave 5808 max 5808 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:  240082 ave 240082 max 240082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 240082
Ave neighs/atom = 60.0205
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 = 333.103845065733, Press = 1.99169305257597
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -16062.173   -16062.173   -16233.801   -16233.801    332.02568    332.02568    48952.873    48952.873    436.16468    436.16468 
   18000   -16066.899   -16066.899   -16238.654   -16238.654    332.27164    332.27164    48952.522    48952.522   -145.61966   -145.61966 
Loop time of 958.37 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.090 ns/day, 266.214 hours/ns, 1.043 timesteps/s
55.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 957.96     | 957.96     | 957.96     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056465   | 0.056465   | 0.056465   |   0.0 |  0.01
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.31363    | 0.31363    | 0.31363    |   0.0 |  0.03
Other   |            | 0.03817    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5811 ave 5811 max 5811 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:  239838 ave 239838 max 239838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239838
Ave neighs/atom = 59.9595
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 = 333.161694353339, Press = 1.47901253223271
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -16066.899   -16066.899   -16238.654   -16238.654    332.27164    332.27164    48952.522    48952.522   -145.61966   -145.61966 
   19000   -16061.486   -16061.486   -16233.215   -16233.215    332.22273    332.22273    49006.389    49006.389   -907.59993   -907.59993 
Loop time of 947.004 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.091 ns/day, 263.057 hours/ns, 1.056 timesteps/s
55.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 946.7      | 946.7      | 946.7      |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056178   | 0.056178   | 0.056178   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.22477    | 0.22477    | 0.22477    |   0.0 |  0.02
Other   |            | 0.0181     |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5792 ave 5792 max 5792 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:  239664 ave 239664 max 239664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239664
Ave neighs/atom = 59.916
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
48963.0775893191

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0