# 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 4.9497474655508995*${_u_distance}
variable latticeconst_converted equal 4.9497474655508995*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.9497474655509
Lattice spacing in x,y,z = 4.9497475 4.9497475 4.9497475
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 (49.497475 49.497475 49.497475)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 207.2*${_u_mass}
variable mass_converted equal 207.2*1

kim_interactions Pb
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_EtesamiBaskesLaradji_2018_PbSn__MO_162736908871_000
pair_coeff * * Pb
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 207.2

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 121268.812771005    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.812771005/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.812771005/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.812771005/(1*1*${_u_distance})
variable      V0_metal equal 121268.812771005/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 121268.812771005*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 121268.812771005 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8008.4674   -8008.4674        -8160        -8160       293.15       293.15    121268.81    121268.81     1334.677     1334.677 
    1000    -7838.492    -7838.492   -7987.9509   -7987.9509    289.13838    289.13838    124762.48    124762.48   -357.52213   -357.52213 
Loop time of 114.891 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.752 ns/day, 31.914 hours/ns, 8.704 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.4      | 114.4      | 114.4      |   0.0 | 99.58
Neigh   | 0.047667   | 0.047667   | 0.047667   |   0.0 |  0.04
Comm    | 0.078729   | 0.078729   | 0.078729   |   0.0 |  0.07
Output  | 4.73e-05   | 4.73e-05   | 4.73e-05   |   0.0 |  0.00
Modify  | 0.33153    | 0.33153    | 0.33153    |   0.0 |  0.29
Other   |            | 0.02799    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4893.00 ave        4893 max        4893 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:      218304.0 ave      218304 max      218304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218304
Ave neighs/atom = 54.576000
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) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -7838.492    -7838.492   -7987.9509   -7987.9509    289.13838    289.13838    124762.48    124762.48   -357.52213   -357.52213 
    2000   -7850.2898   -7850.2898   -7996.7073   -7996.7073    283.25455    283.25455    124488.67    124488.67   -23.153932   -23.153932 
Loop time of 111.643 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.774 ns/day, 31.012 hours/ns, 8.957 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.19     | 111.19     | 111.19     |   0.0 | 99.59
Neigh   | 0.094835   | 0.094835   | 0.094835   |   0.0 |  0.08
Comm    | 0.053638   | 0.053638   | 0.053638   |   0.0 |  0.05
Output  | 4.15e-05   | 4.15e-05   | 4.15e-05   |   0.0 |  0.00
Modify  | 0.24954    | 0.24954    | 0.24954    |   0.0 |  0.22
Other   |            | 0.0589     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4812.00 ave        4812 max        4812 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:      218568.0 ave      218568 max      218568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218568
Ave neighs/atom = 54.642000
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7850.2898   -7850.2898   -7996.7073   -7996.7073    283.25455    283.25455    124488.67    124488.67   -23.153932   -23.153932 
    3000   -7847.8065   -7847.8065   -7998.5788   -7998.5788    291.67935    291.67935    124459.83    124459.83   -105.32417   -105.32417 
Loop time of 112.488 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.768 ns/day, 31.247 hours/ns, 8.890 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.06     | 112.06     | 112.06     |   0.0 | 99.62
Neigh   | 0.039271   | 0.039271   | 0.039271   |   0.0 |  0.03
Comm    | 0.033702   | 0.033702   | 0.033702   |   0.0 |  0.03
Output  | 4.78e-05   | 4.78e-05   | 4.78e-05   |   0.0 |  0.00
Modify  | 0.31832    | 0.31832    | 0.31832    |   0.0 |  0.28
Other   |            | 0.03781    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4847.00 ave        4847 max        4847 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:      218008.0 ave      218008 max      218008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218008
Ave neighs/atom = 54.502000
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) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7847.8065   -7847.8065   -7998.5788   -7998.5788    291.67935    291.67935    124459.83    124459.83   -105.32417   -105.32417 
    4000   -7851.4094   -7851.4094   -8003.3054   -8003.3054    293.85317    293.85317    124369.74    124369.74      9.35431      9.35431 
Loop time of 116.036 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.745 ns/day, 32.232 hours/ns, 8.618 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.66     | 115.66     | 115.66     |   0.0 | 99.67
Neigh   | 0.025749   | 0.025749   | 0.025749   |   0.0 |  0.02
Comm    | 0.034308   | 0.034308   | 0.034308   |   0.0 |  0.03
Output  | 3.99e-05   | 3.99e-05   | 3.99e-05   |   0.0 |  0.00
Modify  | 0.30106    | 0.30106    | 0.30106    |   0.0 |  0.26
Other   |            | 0.01798    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4855.00 ave        4855 max        4855 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:      218014.0 ave      218014 max      218014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218014
Ave neighs/atom = 54.503500
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) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7851.4094   -7851.4094   -8003.3054   -8003.3054    293.85317    293.85317    124369.74    124369.74      9.35431      9.35431 
    5000   -7846.1413   -7846.1413   -7997.7314   -7997.7314    293.26142    293.26142    124516.15    124516.15   -123.78332   -123.78332 
Loop time of 115.459 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.748 ns/day, 32.072 hours/ns, 8.661 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.93     | 114.93     | 114.93     |   0.0 | 99.54
Neigh   | 0.026241   | 0.026241   | 0.026241   |   0.0 |  0.02
Comm    | 0.053892   | 0.053892   | 0.053892   |   0.0 |  0.05
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.41599    | 0.41599    | 0.41599    |   0.0 |  0.36
Other   |            | 0.03805    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4807.00 ave        4807 max        4807 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:      218374.0 ave      218374 max      218374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218374
Ave neighs/atom = 54.593500
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 = 292.009966820783, Press = 102.294446411578
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7846.1413   -7846.1413   -7997.7314   -7997.7314    293.26142    293.26142    124516.15    124516.15   -123.78332   -123.78332 
    6000   -7847.8954   -7847.8954   -7999.4925   -7999.4925    293.27487    293.27487    124566.73    124566.73    -365.4579    -365.4579 
Loop time of 111.842 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.773 ns/day, 31.067 hours/ns, 8.941 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.28     | 111.28     | 111.28     |   0.0 | 99.50
Neigh   | 0.042096   | 0.042096   | 0.042096   |   0.0 |  0.04
Comm    | 0.15615    | 0.15615    | 0.15615    |   0.0 |  0.14
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.33646    | 0.33646    | 0.33646    |   0.0 |  0.30
Other   |            | 0.02342    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4875.00 ave        4875 max        4875 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:      217952.0 ave      217952 max      217952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217952
Ave neighs/atom = 54.488000
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 = 293.594001355747, Press = 1.19221903957816
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7847.8954   -7847.8954   -7999.4925   -7999.4925    293.27487    293.27487    124566.73    124566.73    -365.4579    -365.4579 
    7000   -7849.5046   -7849.5046   -8001.4808   -8001.4808    294.00828    294.00828    124373.25    124373.25    127.56934    127.56934 
Loop time of 108.361 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.797 ns/day, 30.100 hours/ns, 9.228 timesteps/s
51.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.91     | 107.91     | 107.91     |   0.0 | 99.58
Neigh   | 0.025852   | 0.025852   | 0.025852   |   0.0 |  0.02
Comm    | 0.064389   | 0.064389   | 0.064389   |   0.0 |  0.06
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.3246     | 0.3246     | 0.3246     |   0.0 |  0.30
Other   |            | 0.03662    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4828.00 ave        4828 max        4828 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:      218164.0 ave      218164 max      218164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218164
Ave neighs/atom = 54.541000
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 = 293.405619873871, Press = -4.95523361884431
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7849.5046   -7849.5046   -8001.4808   -8001.4808    294.00828    294.00828    124373.25    124373.25    127.56934    127.56934 
    8000   -7853.9647   -7853.9647   -8004.2882   -8004.2882    290.81095    290.81095     124133.6     124133.6    845.95375    845.95375 
Loop time of 107.085 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.807 ns/day, 29.746 hours/ns, 9.338 timesteps/s
52.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.7      | 106.7      | 106.7      |   0.0 | 99.64
Neigh   | 0.065134   | 0.065134   | 0.065134   |   0.0 |  0.06
Comm    | 0.054346   | 0.054346   | 0.054346   |   0.0 |  0.05
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.24673    | 0.24673    | 0.24673    |   0.0 |  0.23
Other   |            | 0.0183     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4865.00 ave        4865 max        4865 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:      218490.0 ave      218490 max      218490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218490
Ave neighs/atom = 54.622500
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 = 293.316481653718, Press = 5.09426351685194
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7853.9647   -7853.9647   -8004.2882   -8004.2882    290.81095    290.81095     124133.6     124133.6    845.95375    845.95375 
    9000   -7850.1528   -7850.1528   -8002.1961   -8002.1961    294.13811    294.13811    124397.74    124397.74    60.251521    60.251521 
Loop time of 110.337 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.783 ns/day, 30.649 hours/ns, 9.063 timesteps/s
50.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.81     | 109.81     | 109.81     |   0.0 | 99.52
Neigh   | 0.077234   | 0.077234   | 0.077234   |   0.0 |  0.07
Comm    | 0.12446    | 0.12446    | 0.12446    |   0.0 |  0.11
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.29704    | 0.29704    | 0.29704    |   0.0 |  0.27
Other   |            | 0.03074    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4811.00 ave        4811 max        4811 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:      218188.0 ave      218188 max      218188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218188
Ave neighs/atom = 54.547000
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 = 293.091856295547, Press = 5.18449899730504
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7850.1528   -7850.1528   -8002.1961   -8002.1961    294.13811    294.13811    124397.74    124397.74    60.251521    60.251521 
   10000   -7848.1965   -7848.1965   -8000.1394   -8000.1394    293.94383    293.94383    124547.02    124547.02   -403.87545   -403.87545 
Loop time of 108.334 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.798 ns/day, 30.093 hours/ns, 9.231 timesteps/s
51.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.95     | 107.95     | 107.95     |   0.0 | 99.65
Neigh   | 0.047984   | 0.047984   | 0.047984   |   0.0 |  0.04
Comm    | 0.064866   | 0.064866   | 0.064866   |   0.0 |  0.06
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.25289    | 0.25289    | 0.25289    |   0.0 |  0.23
Other   |            | 0.01791    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4853.00 ave        4853 max        4853 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:      218268.0 ave      218268 max      218268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218268
Ave neighs/atom = 54.567000
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 = 293.246850969404, Press = 0.398498628657262
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7848.1965   -7848.1965   -8000.1394   -8000.1394    293.94383    293.94383    124547.02    124547.02   -403.87545   -403.87545 
   11000   -7848.7892   -7848.7892   -8001.9841   -8001.9841    296.36587    296.36587    124375.18    124375.18    184.99134    184.99134 
Loop time of 107.383 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.805 ns/day, 29.829 hours/ns, 9.312 timesteps/s
51.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.97     | 106.97     | 106.97     |   0.0 | 99.62
Neigh   | 0.02428    | 0.02428    | 0.02428    |   0.0 |  0.02
Comm    | 0.05364    | 0.05364    | 0.05364    |   0.0 |  0.05
Output  | 3.76e-05   | 3.76e-05   | 3.76e-05   |   0.0 |  0.00
Modify  | 0.29456    | 0.29456    | 0.29456    |   0.0 |  0.27
Other   |            | 0.03979    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4879.00 ave        4879 max        4879 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:      217990.0 ave      217990 max      217990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217990
Ave neighs/atom = 54.497500
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 = 293.221732968281, Press = -2.18615514176077
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7848.7892   -7848.7892   -8001.9841   -8001.9841    296.36587    296.36587    124375.18    124375.18    184.99134    184.99134 
   12000   -7848.1841   -7848.1841   -8001.9068   -8001.9068    297.38694    297.38694    124227.38    124227.38    701.34034    701.34034 
Loop time of 109.512 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.789 ns/day, 30.420 hours/ns, 9.131 timesteps/s
50.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.01     | 109.01     | 109.01     |   0.0 | 99.54
Neigh   | 0.056071   | 0.056071   | 0.056071   |   0.0 |  0.05
Comm    | 0.083383   | 0.083383   | 0.083383   |   0.0 |  0.08
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.30626    | 0.30626    | 0.30626    |   0.0 |  0.28
Other   |            | 0.05803    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4834.00 ave        4834 max        4834 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:      217864.0 ave      217864 max      217864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217864
Ave neighs/atom = 54.466000
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 = 293.20128966924, Press = -0.599358922139369
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7848.1841   -7848.1841   -8001.9068   -8001.9068    297.38694    297.38694    124227.38    124227.38    701.34034    701.34034 
   13000   -7849.4516   -7849.4516   -8002.7382   -8002.7382    296.54331    296.54331    124295.99    124295.99    452.47213    452.47213 
Loop time of 111.191 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.777 ns/day, 30.886 hours/ns, 8.994 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.66     | 110.66     | 110.66     |   0.0 | 99.53
Neigh   | 0.044022   | 0.044022   | 0.044022   |   0.0 |  0.04
Comm    | 0.053692   | 0.053692   | 0.053692   |   0.0 |  0.05
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.39168    | 0.39168    | 0.39168    |   0.0 |  0.35
Other   |            | 0.03818    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4846.00 ave        4846 max        4846 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:      218274.0 ave      218274 max      218274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218274
Ave neighs/atom = 54.568500
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 = 293.198499729367, Press = 1.22318191079851
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7849.4516   -7849.4516   -8002.7382   -8002.7382    296.54331    296.54331    124295.99    124295.99    452.47213    452.47213 
   14000   -7848.9884   -7848.9884   -7999.9126   -7999.9126    291.97309    291.97309    124396.76    124396.76    214.79174    214.79174 
Loop time of 106.041 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.815 ns/day, 29.456 hours/ns, 9.430 timesteps/s
52.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.6      | 105.6      | 105.6      |   0.0 | 99.59
Neigh   | 0.046215   | 0.046215   | 0.046215   |   0.0 |  0.04
Comm    | 0.073437   | 0.073437   | 0.073437   |   0.0 |  0.07
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.28182    | 0.28182    | 0.28182    |   0.0 |  0.27
Other   |            | 0.03772    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4771.00 ave        4771 max        4771 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:      217992.0 ave      217992 max      217992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217992
Ave neighs/atom = 54.498000
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 = 293.205500108156, Press = 0.65362812656334
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7848.9884   -7848.9884   -7999.9126   -7999.9126    291.97309    291.97309    124396.76    124396.76    214.79174    214.79174 
   15000   -7848.4738   -7848.4738   -7999.2377   -7999.2377    291.66302    291.66302     124429.9     124429.9    112.60639    112.60639 
Loop time of 106.039 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.815 ns/day, 29.455 hours/ns, 9.431 timesteps/s
52.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.65     | 105.65     | 105.65     |   0.0 | 99.63
Neigh   | 0.052614   | 0.052614   | 0.052614   |   0.0 |  0.05
Comm    | 0.033459   | 0.033459   | 0.033459   |   0.0 |  0.03
Output  | 2.88e-05   | 2.88e-05   | 2.88e-05   |   0.0 |  0.00
Modify  | 0.28446    | 0.28446    | 0.28446    |   0.0 |  0.27
Other   |            | 0.01774    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4881.00 ave        4881 max        4881 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:      218180.0 ave      218180 max      218180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218180
Ave neighs/atom = 54.545000
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 = 293.227125104257, Press = 0.756690536369534
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7848.4738   -7848.4738   -7999.2377   -7999.2377    291.66302    291.66302     124429.9     124429.9    112.60639    112.60639 
   16000   -7852.2752   -7852.2752   -8004.5955   -8004.5955     294.6739     294.6739    124461.75    124461.75   -326.99388   -326.99388 
Loop time of 104.293 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.828 ns/day, 28.970 hours/ns, 9.588 timesteps/s
53.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.9      | 103.9      | 103.9      |   0.0 | 99.62
Neigh   | 0.067106   | 0.067106   | 0.067106   |   0.0 |  0.06
Comm    | 0.039076   | 0.039076   | 0.039076   |   0.0 |  0.04
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.2261     | 0.2261     | 0.2261     |   0.0 |  0.22
Other   |            | 0.06421    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4832.00 ave        4832 max        4832 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:      218400.0 ave      218400 max      218400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218400
Ave neighs/atom = 54.600000
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
124432.545121625

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0