# 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 6.581419467926026*${_u_distance}
variable latticeconst_converted equal 6.581419467926026*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  6.58141946792603
Lattice spacing in x,y,z = 6.5814195 6.5814195 6.5814195
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (65.814195 65.814195 65.814195)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 118.71*${_u_mass}
variable mass_converted equal 118.71*1

kim_interactions Sn
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KoKimKwon_2018_Sn__MO_129364204512_000
pair_coeff * * Sn
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 118.71

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 285074.72533011    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 285074.72533011/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 285074.72533011/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 285074.72533011/(1*1*${_u_distance})
variable      V0_metal equal 285074.72533011/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 285074.72533011*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 285074.72533011 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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.307 | 4.307 | 4.307 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -24733.044   -24733.044   -25077.505   -25077.505       333.15       333.15    285074.73    285074.73    1290.6243    1290.6243 
    1000   -24360.066   -24360.066   -24723.481   -24723.481    351.48197    351.48197    288233.98    288233.98   -641.81889   -641.81889 
Loop time of 24.805 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.483 ns/day, 6.890 hours/ns, 40.314 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.439     | 24.439     | 24.439     |   0.0 | 98.53
Neigh   | 0.010948   | 0.010948   | 0.010948   |   0.0 |  0.04
Comm    | 0.045579   | 0.045579   | 0.045579   |   0.0 |  0.18
Output  | 6.61e-05   | 6.61e-05   | 6.61e-05   |   0.0 |  0.00
Modify  | 0.27945    | 0.27945    | 0.27945    |   0.0 |  1.13
Other   |            | 0.02958    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6718.00 ave        6718 max        6718 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      282384.0 ave      282384 max      282384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282384
Ave neighs/atom = 35.298000
Neighbor list builds = 1
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) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -24360.066   -24360.066   -24723.481   -24723.481    351.48197    351.48197    288233.98    288233.98   -641.81889   -641.81889 
    2000   -24373.987   -24373.987    -24706.36    -24706.36    321.45976    321.45976    288003.98    288003.98    156.79017    156.79017 
Loop time of 24.5804 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.515 ns/day, 6.828 hours/ns, 40.683 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.209     | 24.209     | 24.209     |   0.0 | 98.49
Neigh   | 0.032358   | 0.032358   | 0.032358   |   0.0 |  0.13
Comm    | 0.043192   | 0.043192   | 0.043192   |   0.0 |  0.18
Output  | 4.53e-05   | 4.53e-05   | 4.53e-05   |   0.0 |  0.00
Modify  | 0.26857    | 0.26857    | 0.26857    |   0.0 |  1.09
Other   |            | 0.0276     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6714.00 ave        6714 max        6714 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      282566.0 ave      282566 max      282566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282566
Ave neighs/atom = 35.320750
Neighbor list builds = 3
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) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -24373.987   -24373.987    -24706.36    -24706.36    321.45976    321.45976    288003.98    288003.98    156.79017    156.79017 
    3000   -24364.718   -24364.718   -24716.125   -24716.125    339.86833    339.86833    288115.45    288115.45   -280.20772   -280.20772 
Loop time of 25.0986 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.442 ns/day, 6.972 hours/ns, 39.843 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.718     | 24.718     | 24.718     |   0.0 | 98.48
Neigh   | 0.036585   | 0.036585   | 0.036585   |   0.0 |  0.15
Comm    | 0.0439     | 0.0439     | 0.0439     |   0.0 |  0.17
Output  | 4.64e-05   | 4.64e-05   | 4.64e-05   |   0.0 |  0.00
Modify  | 0.27179    | 0.27179    | 0.27179    |   0.0 |  1.08
Other   |            | 0.02833    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6719.00 ave        6719 max        6719 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      282774.0 ave      282774 max      282774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282774
Ave neighs/atom = 35.346750
Neighbor list builds = 3
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) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -24364.718   -24364.718   -24716.125   -24716.125    339.86833    339.86833    288115.45    288115.45   -280.20772   -280.20772 
    4000   -24353.056   -24353.056   -24718.432   -24718.432    353.37768    353.37768    288455.87    288455.87   -110.97347   -110.97347 
Loop time of 25.0293 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.452 ns/day, 6.953 hours/ns, 39.953 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.649     | 24.649     | 24.649     |   0.0 | 98.48
Neigh   | 0.036002   | 0.036002   | 0.036002   |   0.0 |  0.14
Comm    | 0.044101   | 0.044101   | 0.044101   |   0.0 |  0.18
Output  | 5.57e-05   | 5.57e-05   | 5.57e-05   |   0.0 |  0.00
Modify  | 0.27133    | 0.27133    | 0.27133    |   0.0 |  1.08
Other   |            | 0.02843    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6708.00 ave        6708 max        6708 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      283876.0 ave      283876 max      283876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283876
Ave neighs/atom = 35.484500
Neighbor list builds = 3
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) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -24353.056   -24353.056   -24718.432   -24718.432    353.37768    353.37768    288455.87    288455.87   -110.97347   -110.97347 
    5000   -24384.485   -24384.485   -24718.684   -24718.684    323.22439    323.22439    288008.71    288008.71    59.043054    59.043054 
Loop time of 25.2402 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.423 ns/day, 7.011 hours/ns, 39.619 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.85      | 24.85      | 24.85      |   0.0 | 98.46
Neigh   | 0.043461   | 0.043461   | 0.043461   |   0.0 |  0.17
Comm    | 0.044382   | 0.044382   | 0.044382   |   0.0 |  0.18
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.27373    | 0.27373    | 0.27373    |   0.0 |  1.08
Other   |            | 0.02815    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6712.00 ave        6712 max        6712 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      282764.0 ave      282764 max      282764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282764
Ave neighs/atom = 35.345500
Neighbor list builds = 3
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 = 328.550388391572, Press = 113.579325963083
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -24384.485   -24384.485   -24718.684   -24718.684    323.22439    323.22439    288008.71    288008.71    59.043054    59.043054 
    6000   -24374.743   -24374.743   -24712.224   -24712.224    326.39916    326.39916    287795.23    287795.23    205.26848    205.26848 
Loop time of 25.077 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.445 ns/day, 6.966 hours/ns, 39.877 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.691     | 24.691     | 24.691     |   0.0 | 98.46
Neigh   | 0.036233   | 0.036233   | 0.036233   |   0.0 |  0.14
Comm    | 0.044112   | 0.044112   | 0.044112   |   0.0 |  0.18
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.27775    | 0.27775    | 0.27775    |   0.0 |  1.11
Other   |            | 0.02808    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6717.00 ave        6717 max        6717 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      282502.0 ave      282502 max      282502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282502
Ave neighs/atom = 35.312750
Neighbor list builds = 3
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 = 331.75406886562, Press = 11.012587849117
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -24374.743   -24374.743   -24712.224   -24712.224    326.39916    326.39916    287795.23    287795.23    205.26848    205.26848 
    7000   -24379.667   -24379.667   -24719.908   -24719.908    329.06779    329.06779    288008.96    288008.96    87.700646    87.700646 
Loop time of 24.7381 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.493 ns/day, 6.872 hours/ns, 40.424 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.35      | 24.35      | 24.35      |   0.0 | 98.43
Neigh   | 0.040671   | 0.040671   | 0.040671   |   0.0 |  0.16
Comm    | 0.043864   | 0.043864   | 0.043864   |   0.0 |  0.18
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.27592    | 0.27592    | 0.27592    |   0.0 |  1.12
Other   |            | 0.02784    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6713.00 ave        6713 max        6713 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      282880.0 ave      282880 max      282880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282880
Ave neighs/atom = 35.360000
Neighbor list builds = 3
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 = 332.880758094606, Press = -4.08971988290026
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -24379.667   -24379.667   -24719.908   -24719.908    329.06779    329.06779    288008.96    288008.96    87.700646    87.700646 
    8000    -24375.88    -24375.88   -24725.045   -24725.045    337.70026    337.70026     288408.8     288408.8   -390.09988   -390.09988 
Loop time of 24.9405 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.464 ns/day, 6.928 hours/ns, 40.095 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.555     | 24.555     | 24.555     |   0.0 | 98.46
Neigh   | 0.036275   | 0.036275   | 0.036275   |   0.0 |  0.15
Comm    | 0.043582   | 0.043582   | 0.043582   |   0.0 |  0.17
Output  | 4.56e-05   | 4.56e-05   | 4.56e-05   |   0.0 |  0.00
Modify  | 0.27733    | 0.27733    | 0.27733    |   0.0 |  1.11
Other   |            | 0.02794    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6721.00 ave        6721 max        6721 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      282174.0 ave      282174 max      282174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282174
Ave neighs/atom = 35.271750
Neighbor list builds = 3
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 = 333.033434688181, Press = -0.3706419503661
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -24375.88    -24375.88   -24725.045   -24725.045    337.70026    337.70026     288408.8     288408.8   -390.09988   -390.09988 
    9000   -24375.109   -24375.109   -24715.421   -24715.421    329.13776    329.13776    288276.41    288276.41   -326.09978   -326.09978 
Loop time of 23.9411 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.609 ns/day, 6.650 hours/ns, 41.769 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.562     | 23.562     | 23.562     |   0.0 | 98.42
Neigh   | 0.035985   | 0.035985   | 0.035985   |   0.0 |  0.15
Comm    | 0.042457   | 0.042457   | 0.042457   |   0.0 |  0.18
Output  | 4.51e-05   | 4.51e-05   | 4.51e-05   |   0.0 |  0.00
Modify  | 0.27308    | 0.27308    | 0.27308    |   0.0 |  1.14
Other   |            | 0.02715    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6696.00 ave        6696 max        6696 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      282322.0 ave      282322 max      282322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282322
Ave neighs/atom = 35.290250
Neighbor list builds = 3
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 = 332.857724547012, Press = 2.84273734443111
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -24375.109   -24375.109   -24715.421   -24715.421    329.13776    329.13776    288276.41    288276.41   -326.09978   -326.09978 
   10000   -24375.635   -24375.635   -24716.985   -24716.985    330.14115    330.14115    288116.44    288116.44   -48.579683   -48.579683 
Loop time of 24.8904 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.471 ns/day, 6.914 hours/ns, 40.176 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.505     | 24.505     | 24.505     |   0.0 | 98.45
Neigh   | 0.036658   | 0.036658   | 0.036658   |   0.0 |  0.15
Comm    | 0.043778   | 0.043778   | 0.043778   |   0.0 |  0.18
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.277      | 0.277      | 0.277      |   0.0 |  1.11
Other   |            | 0.02775    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6720.00 ave        6720 max        6720 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      283178.0 ave      283178 max      283178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283178
Ave neighs/atom = 35.397250
Neighbor list builds = 3
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 = 333.144864127272, Press = 3.21578914418739
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -24375.635   -24375.635   -24716.985   -24716.985    330.14115    330.14115    288116.44    288116.44   -48.579683   -48.579683 
   11000   -24374.864   -24374.864    -24723.78    -24723.78    337.45803    337.45803    287834.36    287834.36    295.50288    295.50288 
Loop time of 23.0778 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.744 ns/day, 6.411 hours/ns, 43.332 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.709     | 22.709     | 22.709     |   0.0 | 98.40
Neigh   | 0.035869   | 0.035869   | 0.035869   |   0.0 |  0.16
Comm    | 0.04182    | 0.04182    | 0.04182    |   0.0 |  0.18
Output  | 4.44e-05   | 4.44e-05   | 4.44e-05   |   0.0 |  0.00
Modify  | 0.26424    | 0.26424    | 0.26424    |   0.0 |  1.14
Other   |            | 0.02651    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      283202.0 ave      283202 max      283202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283202
Ave neighs/atom = 35.400250
Neighbor list builds = 3
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 = 333.108284476076, Press = 2.06868818480188
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -24374.864   -24374.864    -24723.78    -24723.78    337.45803    337.45803    287834.36    287834.36    295.50288    295.50288 
   12000   -24369.959   -24369.959   -24720.207   -24720.207    338.74742    338.74742    288169.34    288169.34    42.048156    42.048156 
Loop time of 23.4762 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.680 ns/day, 6.521 hours/ns, 42.596 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.101     | 23.101     | 23.101     |   0.0 | 98.40
Neigh   | 0.039087   | 0.039087   | 0.039087   |   0.0 |  0.17
Comm    | 0.042014   | 0.042014   | 0.042014   |   0.0 |  0.18
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.26772    | 0.26772    | 0.26772    |   0.0 |  1.14
Other   |            | 0.02661    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6714.00 ave        6714 max        6714 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      283258.0 ave      283258 max      283258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283258
Ave neighs/atom = 35.407250
Neighbor list builds = 3
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 = 332.940742908473, Press = 0.123412233731836
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -24369.959   -24369.959   -24720.207   -24720.207    338.74742    338.74742    288169.34    288169.34    42.048156    42.048156 
   13000   -24376.813   -24376.813   -24722.107   -24722.107    333.95563    333.95563    288195.85    288195.85   -148.15724   -148.15724 
Loop time of 22.8483 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.781 ns/day, 6.347 hours/ns, 43.767 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.483     | 22.483     | 22.483     |   0.0 | 98.40
Neigh   | 0.035607   | 0.035607   | 0.035607   |   0.0 |  0.16
Comm    | 0.041644   | 0.041644   | 0.041644   |   0.0 |  0.18
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.26204    | 0.26204    | 0.26204    |   0.0 |  1.15
Other   |            | 0.02645    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6724.00 ave        6724 max        6724 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      282980.0 ave      282980 max      282980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282980
Ave neighs/atom = 35.372500
Neighbor list builds = 3
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 = 332.908366026739, Press = 0.331421211235286
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -24376.813   -24376.813   -24722.107   -24722.107    333.95563    333.95563    288195.85    288195.85   -148.15724   -148.15724 
   14000   -24368.598   -24368.598   -24715.112   -24715.112    335.13523    335.13523    288158.25    288158.25   -46.892873   -46.892873 
Loop time of 23.8007 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.630 ns/day, 6.611 hours/ns, 42.016 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.415     | 23.415     | 23.415     |   0.0 | 98.38
Neigh   | 0.046019   | 0.046019   | 0.046019   |   0.0 |  0.19
Comm    | 0.0429     | 0.0429     | 0.0429     |   0.0 |  0.18
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.26952    | 0.26952    | 0.26952    |   0.0 |  1.13
Other   |            | 0.02697    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6714.00 ave        6714 max        6714 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      282934.0 ave      282934 max      282934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282934
Ave neighs/atom = 35.366750
Neighbor list builds = 4
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 = 332.869735997548, Press = 1.32393951966463
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -24368.598   -24368.598   -24715.112   -24715.112    335.13523    335.13523    288158.25    288158.25   -46.892873   -46.892873 
   15000   -24381.192   -24381.192   -24722.994   -24722.994    330.57895    330.57895    287956.78    287956.78     86.89787     86.89787 
Loop time of 23.4775 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.680 ns/day, 6.522 hours/ns, 42.594 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.107     | 23.107     | 23.107     |   0.0 | 98.42
Neigh   | 0.033122   | 0.033122   | 0.033122   |   0.0 |  0.14
Comm    | 0.042629   | 0.042629   | 0.042629   |   0.0 |  0.18
Output  | 4.43e-05   | 4.43e-05   | 4.43e-05   |   0.0 |  0.00
Modify  | 0.26824    | 0.26824    | 0.26824    |   0.0 |  1.14
Other   |            | 0.02696    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6723.00 ave        6723 max        6723 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      282844.0 ave      282844 max      282844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282844
Ave neighs/atom = 35.355500
Neighbor list builds = 3
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 = 332.949558452937, Press = 1.85410373521726
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -24381.192   -24381.192   -24722.994   -24722.994    330.57895    330.57895    287956.78    287956.78     86.89787     86.89787 
   16000   -24373.198   -24373.198   -24714.625   -24714.625    330.21525    330.21525    287681.99    287681.99    470.38442    470.38442 
Loop time of 23.4972 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.677 ns/day, 6.527 hours/ns, 42.558 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.122     | 23.122     | 23.122     |   0.0 | 98.40
Neigh   | 0.037367   | 0.037367   | 0.037367   |   0.0 |  0.16
Comm    | 0.042776   | 0.042776   | 0.042776   |   0.0 |  0.18
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.26768    | 0.26768    | 0.26768    |   0.0 |  1.14
Other   |            | 0.02716    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6709.00 ave        6709 max        6709 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      282720.0 ave      282720 max      282720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282720
Ave neighs/atom = 35.340000
Neighbor list builds = 3
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 = 332.86064982462, Press = 1.37072060376063
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -24373.198   -24373.198   -24714.625   -24714.625    330.21525    330.21525    287681.99    287681.99    470.38442    470.38442 
   17000   -24368.705   -24368.705   -24714.586   -24714.586    334.52339    334.52339    287873.52    287873.52    246.83384    246.83384 
Loop time of 23.2183 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.721 ns/day, 6.450 hours/ns, 43.069 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.847     | 22.847     | 22.847     |   0.0 | 98.40
Neigh   | 0.036791   | 0.036791   | 0.036791   |   0.0 |  0.16
Comm    | 0.042044   | 0.042044   | 0.042044   |   0.0 |  0.18
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.26529    | 0.26529    | 0.26529    |   0.0 |  1.14
Other   |            | 0.02682    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6721.00 ave        6721 max        6721 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      283292.0 ave      283292 max      283292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283292
Ave neighs/atom = 35.411500
Neighbor list builds = 3
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 = 332.757041118027, Press = -0.477150222582188
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -24368.705   -24368.705   -24714.586   -24714.586    334.52339    334.52339    287873.52    287873.52    246.83384    246.83384 
   18000   -24369.977   -24369.977   -24713.444   -24713.444    332.18873    332.18873     288326.5     288326.5   -331.53041   -331.53041 
Loop time of 21.988 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.929 ns/day, 6.108 hours/ns, 45.479 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.634     | 21.634     | 21.634     |   0.0 | 98.39
Neigh   | 0.031375   | 0.031375   | 0.031375   |   0.0 |  0.14
Comm    | 0.039971   | 0.039971   | 0.039971   |   0.0 |  0.18
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.25693    | 0.25693    | 0.25693    |   0.0 |  1.17
Other   |            | 0.02529    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6717.00 ave        6717 max        6717 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      282536.0 ave      282536 max      282536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282536
Ave neighs/atom = 35.317000
Neighbor list builds = 3
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 = 332.787349554613, Press = 0.207618289406921
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -24369.977   -24369.977   -24713.444   -24713.444    332.18873    332.18873     288326.5     288326.5   -331.53041   -331.53041 
   19000   -24376.121   -24376.121     -24716.6     -24716.6    329.29883    329.29883    288085.84    288085.84   -21.912693   -21.912693 
Loop time of 22.4389 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.850 ns/day, 6.233 hours/ns, 44.565 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.079     | 22.079     | 22.079     |   0.0 | 98.40
Neigh   | 0.032594   | 0.032594   | 0.032594   |   0.0 |  0.15
Comm    | 0.040769   | 0.040769   | 0.040769   |   0.0 |  0.18
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.26048    | 0.26048    | 0.26048    |   0.0 |  1.16
Other   |            | 0.02604    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6713.00 ave        6713 max        6713 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      282570.0 ave      282570 max      282570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282570
Ave neighs/atom = 35.321250
Neighbor list builds = 3
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 = 332.939458389756, Press = 0.726327050781664
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -24376.121   -24376.121     -24716.6     -24716.6    329.29883    329.29883    288085.84    288085.84   -21.912693   -21.912693 
   20000   -24380.293   -24380.293   -24726.755   -24726.755    335.08494    335.08494    287977.36    287977.36    98.415891    98.415891 
Loop time of 22.1232 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.905 ns/day, 6.145 hours/ns, 45.201 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.767     | 21.767     | 21.767     |   0.0 | 98.39
Neigh   | 0.032618   | 0.032618   | 0.032618   |   0.0 |  0.15
Comm    | 0.040103   | 0.040103   | 0.040103   |   0.0 |  0.18
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.25754    | 0.25754    | 0.25754    |   0.0 |  1.16
Other   |            | 0.02554    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6724.00 ave        6724 max        6724 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      282358.0 ave      282358 max      282358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282358
Ave neighs/atom = 35.294750
Neighbor list builds = 3
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 = 333.019094932828, Press = 0.774640812021654
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -24380.293   -24380.293   -24726.755   -24726.755    335.08494    335.08494    287977.36    287977.36    98.415891    98.415891 
   21000   -24367.129   -24367.129   -24714.236   -24714.236    335.70917    335.70917    287918.68    287918.68    258.46153    258.46153 
Loop time of 22.5591 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.830 ns/day, 6.266 hours/ns, 44.328 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.199     | 22.199     | 22.199     |   0.0 | 98.40
Neigh   | 0.033432   | 0.033432   | 0.033432   |   0.0 |  0.15
Comm    | 0.040763   | 0.040763   | 0.040763   |   0.0 |  0.18
Output  | 5.45e-05   | 5.45e-05   | 5.45e-05   |   0.0 |  0.00
Modify  | 0.26056    | 0.26056    | 0.26056    |   0.0 |  1.16
Other   |            | 0.02579    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6717.00 ave        6717 max        6717 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      282742.0 ave      282742 max      282742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282742
Ave neighs/atom = 35.342750
Neighbor list builds = 3
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
288070.590832209

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0