# 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 6.4891187623143205*${_u_distance}
variable latticeconst_converted equal 6.4891187623143205*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  6.48911876231432
Lattice spacing in x,y,z = 6.4891188 6.4891188 6.4891188
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 (64.891188 64.891188 64.891188)
  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_KimJeonLee_2015_MgSn__MO_935641703527_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 273248.110660992    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 273248.110660992/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 273248.110660992/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 273248.110660992/(1*1*${_u_distance})
variable      V0_metal equal 273248.110660992/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 273248.110660992*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 273248.110660992 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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.440 | 5.440 | 5.440 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -24816.125   -24816.125   -25119.228   -25119.228       293.15       293.15    273248.11    273248.11    1184.8295    1184.8295 
    1000   -24478.861   -24478.861   -24797.113   -24797.113    307.80107    307.80107    276961.47    276961.47     284.0329     284.0329 
Loop time of 269.469 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.321 ns/day, 74.852 hours/ns, 3.711 timesteps/s
62.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 268.85     | 268.85     | 268.85     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048773   | 0.048773   | 0.048773   |   0.0 |  0.02
Output  | 6.23e-05   | 6.23e-05   | 6.23e-05   |   0.0 |  0.00
Modify  | 0.53275    | 0.53275    | 0.53275    |   0.0 |  0.20
Other   |            | 0.03232    |            |       |  0.01

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:      560000.0 ave      560000 max      560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 70.000000
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) = 5.442 | 5.442 | 5.442 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -24478.861   -24478.861   -24797.113   -24797.113    307.80107    307.80107    276961.47    276961.47     284.0329     284.0329 
    2000   -24513.166   -24513.166   -24818.299   -24818.299    295.11298    295.11298    276803.77    276803.77    160.60624    160.60624 
Loop time of 238.177 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.363 ns/day, 66.160 hours/ns, 4.199 timesteps/s
66.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 237.54     | 237.54     | 237.54     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049211   | 0.049211   | 0.049211   |   0.0 |  0.02
Output  | 4.67e-05   | 4.67e-05   | 4.67e-05   |   0.0 |  0.00
Modify  | 0.55648    | 0.55648    | 0.55648    |   0.0 |  0.23
Other   |            | 0.0324     |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6777.00 ave        6777 max        6777 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:      475112.0 ave      475112 max      475112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475112
Ave neighs/atom = 59.389000
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) = 5.442 | 5.442 | 5.442 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -24513.166   -24513.166   -24818.299   -24818.299    295.11298    295.11298    276803.77    276803.77    160.60624    160.60624 
    3000   -24501.835   -24501.835   -24807.237   -24807.237     295.3734     295.3734    277036.62    277036.62    -66.05886    -66.05886 
Loop time of 242.051 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.237 hours/ns, 4.131 timesteps/s
65.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 241.57     | 241.57     | 241.57     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050079   | 0.050079   | 0.050079   |   0.0 |  0.02
Output  | 5.96e-05   | 5.96e-05   | 5.96e-05   |   0.0 |  0.00
Modify  | 0.3958     | 0.3958     | 0.3958     |   0.0 |  0.16
Other   |            | 0.03246    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6763.00 ave        6763 max        6763 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:      477092.0 ave      477092 max      477092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477092
Ave neighs/atom = 59.636500
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) = 5.442 | 5.442 | 5.442 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -24501.835   -24501.835   -24807.237   -24807.237     295.3734     295.3734    277036.62    277036.62    -66.05886    -66.05886 
    4000   -24502.922   -24502.922    -24805.79    -24805.79    292.92211    292.92211    277022.31    277022.31   -48.229434   -48.229434 
Loop time of 246.471 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.351 ns/day, 68.464 hours/ns, 4.057 timesteps/s
64.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 245.95     | 245.95     | 245.95     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069872   | 0.069872   | 0.069872   |   0.0 |  0.03
Output  | 6.35e-05   | 6.35e-05   | 6.35e-05   |   0.0 |  0.00
Modify  | 0.37425    | 0.37425    | 0.37425    |   0.0 |  0.15
Other   |            | 0.07251    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6770.00 ave        6770 max        6770 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:      474834.0 ave      474834 max      474834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474834
Ave neighs/atom = 59.354250
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) = 5.442 | 5.442 | 5.442 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -24502.922   -24502.922    -24805.79    -24805.79    292.92211    292.92211    277022.31    277022.31   -48.229434   -48.229434 
    5000   -24507.817   -24507.817   -24807.632   -24807.632    289.97012    289.97012    277048.33    277048.33   -126.63109   -126.63109 
Loop time of 253.191 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.341 ns/day, 70.331 hours/ns, 3.950 timesteps/s
62.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 252.5      | 252.5      | 252.5      |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13016    | 0.13016    | 0.13016    |   0.0 |  0.05
Output  | 3.77e-05   | 3.77e-05   | 3.77e-05   |   0.0 |  0.00
Modify  | 0.50451    | 0.50451    | 0.50451    |   0.0 |  0.20
Other   |            | 0.05256    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6775.00 ave        6775 max        6775 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:      475292.0 ave      475292 max      475292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475292
Ave neighs/atom = 59.411500
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 = 293.315561188812, Press = -334.916309930032
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -24507.817   -24507.817   -24807.632   -24807.632    289.97012    289.97012    277048.33    277048.33   -126.63109   -126.63109 
    6000   -24508.081   -24508.081    -24809.29    -24809.29    291.31897    291.31897     276704.8     276704.8     384.3055     384.3055 
Loop time of 243.722 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.355 ns/day, 67.700 hours/ns, 4.103 timesteps/s
64.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 243.09     | 243.09     | 243.09     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089496   | 0.089496   | 0.089496   |   0.0 |  0.04
Output  | 4.75e-05   | 4.75e-05   | 4.75e-05   |   0.0 |  0.00
Modify  | 0.49465    | 0.49465    | 0.49465    |   0.0 |  0.20
Other   |            | 0.05178    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6788.00 ave        6788 max        6788 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:      474344.0 ave      474344 max      474344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474344
Ave neighs/atom = 59.293000
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 = 293.234015741097, Press = -25.2562197526107
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -24508.081   -24508.081    -24809.29    -24809.29    291.31897    291.31897     276704.8     276704.8     384.3055     384.3055 
    7000   -24496.219   -24496.219    -24800.52    -24800.52    294.30881    294.30881    276932.61    276932.61    183.47989    183.47989 
Loop time of 231.383 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.373 ns/day, 64.273 hours/ns, 4.322 timesteps/s
68.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 230.72     | 230.72     | 230.72     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08905    | 0.08905    | 0.08905    |   0.0 |  0.04
Output  | 3.83e-05   | 3.83e-05   | 3.83e-05   |   0.0 |  0.00
Modify  | 0.52216    | 0.52216    | 0.52216    |   0.0 |  0.23
Other   |            | 0.05215    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6783.00 ave        6783 max        6783 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:      477460.0 ave      477460 max      477460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477460
Ave neighs/atom = 59.682500
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 = 293.042835850699, Press = -8.5947106259065
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -24496.219   -24496.219    -24800.52    -24800.52    294.30881    294.30881    276932.61    276932.61    183.47989    183.47989 
    8000   -24514.207   -24514.207   -24809.819   -24809.819    285.90535    285.90535    276820.99    276820.99    163.03055    163.03055 
Loop time of 231.512 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.373 ns/day, 64.309 hours/ns, 4.319 timesteps/s
68.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 230.99     | 230.99     | 230.99     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048948   | 0.048948   | 0.048948   |   0.0 |  0.02
Output  | 3.71e-05   | 3.71e-05   | 3.71e-05   |   0.0 |  0.00
Modify  | 0.38956    | 0.38956    | 0.38956    |   0.0 |  0.17
Other   |            | 0.08201    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6793.00 ave        6793 max        6793 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:      475274.0 ave      475274 max      475274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475274
Ave neighs/atom = 59.409250
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 = 293.039916733471, Press = -2.32447866909603
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -24514.207   -24514.207   -24809.819   -24809.819    285.90535    285.90535    276820.99    276820.99    163.03055    163.03055 
    9000   -24496.415   -24496.415   -24802.296   -24802.296    295.83658    295.83658    277230.43    277230.43   -284.33478   -284.33478 
Loop time of 227.983 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.379 ns/day, 63.328 hours/ns, 4.386 timesteps/s
69.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 227.41     | 227.41     | 227.41     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048812   | 0.048812   | 0.048812   |   0.0 |  0.02
Output  | 4.51e-05   | 4.51e-05   | 4.51e-05   |   0.0 |  0.00
Modify  | 0.43999    | 0.43999    | 0.43999    |   0.0 |  0.19
Other   |            | 0.08227    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6777.00 ave        6777 max        6777 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:      476080.0 ave      476080 max      476080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476080
Ave neighs/atom = 59.510000
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 = 293.006621534668, Press = -0.655141646802955
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -24496.415   -24496.415   -24802.296   -24802.296    295.83658    295.83658    277230.43    277230.43   -284.33478   -284.33478 
   10000   -24506.102   -24506.102   -24808.328   -24808.328    292.30251    292.30251    277236.39    277236.39   -399.83489   -399.83489 
Loop time of 228.847 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.378 ns/day, 63.569 hours/ns, 4.370 timesteps/s
68.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 228.17     | 228.17     | 228.17     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090147   | 0.090147   | 0.090147   |   0.0 |  0.04
Output  | 4.57e-05   | 4.57e-05   | 4.57e-05   |   0.0 |  0.00
Modify  | 0.52077    | 0.52077    | 0.52077    |   0.0 |  0.23
Other   |            | 0.06227    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6772.00 ave        6772 max        6772 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:      473282.0 ave      473282 max      473282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473282
Ave neighs/atom = 59.160250
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 = 293.156986960878, Press = -3.42129140227857
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -24506.102   -24506.102   -24808.328   -24808.328    292.30251    292.30251    277236.39    277236.39   -399.83489   -399.83489 
   11000     -24505.5     -24505.5   -24800.943   -24800.943    285.74086    285.74086    277046.57    277046.57   -21.776967   -21.776967 
Loop time of 227.902 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.379 ns/day, 63.306 hours/ns, 4.388 timesteps/s
69.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 227.36     | 227.36     | 227.36     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089094   | 0.089094   | 0.089094   |   0.0 |  0.04
Output  | 4.58e-05   | 4.58e-05   | 4.58e-05   |   0.0 |  0.00
Modify  | 0.40529    | 0.40529    | 0.40529    |   0.0 |  0.18
Other   |            | 0.05251    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6770.00 ave        6770 max        6770 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:      473280.0 ave      473280 max      473280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473280
Ave neighs/atom = 59.160000
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 = 293.11613468804, Press = -3.41044820695154
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000     -24505.5     -24505.5   -24800.943   -24800.943    285.74086    285.74086    277046.57    277046.57   -21.776967   -21.776967 
   12000   -24504.926   -24504.926   -24800.021   -24800.021     285.4049     285.4049    276898.69    276898.69    175.18206    175.18206 
Loop time of 232.078 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.372 ns/day, 64.466 hours/ns, 4.309 timesteps/s
68.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 231.45     | 231.45     | 231.45     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051287   | 0.051287   | 0.051287   |   0.0 |  0.02
Output  | 4.89e-05   | 4.89e-05   | 4.89e-05   |   0.0 |  0.00
Modify  | 0.49681    | 0.49681    | 0.49681    |   0.0 |  0.21
Other   |            | 0.08251    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6786.00 ave        6786 max        6786 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:      474524.0 ave      474524 max      474524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474524
Ave neighs/atom = 59.315500
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 = 293.060720065628, Press = -2.64981863911678
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -24504.926   -24504.926   -24800.021   -24800.021     285.4049     285.4049    276898.69    276898.69    175.18206    175.18206 
   13000   -24509.266   -24509.266    -24803.68    -24803.68    284.74647    284.74647    276859.04    276859.04    164.83994    164.83994 
Loop time of 192.59 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.449 ns/day, 53.497 hours/ns, 5.192 timesteps/s
81.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 192.12     | 192.12     | 192.12     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072581   | 0.072581   | 0.072581   |   0.0 |  0.04
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.36893    | 0.36893    | 0.36893    |   0.0 |  0.19
Other   |            | 0.03207    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6762.00 ave        6762 max        6762 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:      475908.0 ave      475908 max      475908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475908
Ave neighs/atom = 59.488500
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 = 293.15813658386, Press = -0.908188008103293
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -24509.266   -24509.266    -24803.68    -24803.68    284.74647    284.74647    276859.04    276859.04    164.83994    164.83994 
   14000   -24501.668   -24501.668    -24816.26    -24816.26    304.26187    304.26187    277172.92    277172.92   -312.41643   -312.41643 
Loop time of 249.521 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.346 ns/day, 69.311 hours/ns, 4.008 timesteps/s
63.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 248.85     | 248.85     | 248.85     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10984    | 0.10984    | 0.10984    |   0.0 |  0.04
Output  | 4.57e-05   | 4.57e-05   | 4.57e-05   |   0.0 |  0.00
Modify  | 0.48536    | 0.48536    | 0.48536    |   0.0 |  0.19
Other   |            | 0.07195    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6782.00 ave        6782 max        6782 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:      475830.0 ave      475830 max      475830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475830
Ave neighs/atom = 59.478750
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
276977.926279568

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0