# 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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   -24857.484   -24857.484   -25119.228   -25119.228       253.15       253.15    273248.11    273248.11    1023.1622    1023.1622 
    1000   -24567.569   -24567.569   -24834.143   -24834.143    257.82128    257.82128    276908.77    276908.77   -342.71848   -342.71848 
Loop time of 268.06 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.322 ns/day, 74.461 hours/ns, 3.731 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    | 267.41     | 267.41     | 267.41     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089786   | 0.089786   | 0.089786   |   0.0 |  0.03
Output  | 6.17e-05   | 6.17e-05   | 6.17e-05   |   0.0 |  0.00
Modify  | 0.52859    | 0.52859    | 0.52859    |   0.0 |  0.20
Other   |            | 0.03267    |            |       |  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   -24567.569   -24567.569   -24834.143   -24834.143    257.82128    257.82128    276908.77    276908.77   -342.71848   -342.71848 
    2000   -24597.202   -24597.202   -24858.523   -24858.523    252.73966    252.73966     276208.1     276208.1    307.66562    307.66562 
Loop time of 249.359 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.346 ns/day, 69.266 hours/ns, 4.010 timesteps/s
64.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 248.6      | 248.6      | 248.6      |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050703   | 0.050703   | 0.050703   |   0.0 |  0.02
Output  | 5.8e-05    | 5.8e-05    | 5.8e-05    |   0.0 |  0.00
Modify  | 0.65197    | 0.65197    | 0.65197    |   0.0 |  0.26
Other   |            | 0.05318    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6758.00 ave        6758 max        6758 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:      476592.0 ave      476592 max      476592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476592
Ave neighs/atom = 59.574000
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   -24597.202   -24597.202   -24858.523   -24858.523    252.73966    252.73966     276208.1     276208.1    307.66562    307.66562 
    3000   -24587.059   -24587.059   -24849.486   -24849.486    253.81006    253.81006    276498.81    276498.81    -31.50712    -31.50712 
Loop time of 250.403 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.345 ns/day, 69.556 hours/ns, 3.994 timesteps/s
64.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 249.84     | 249.84     | 249.84     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08975    | 0.08975    | 0.08975    |   0.0 |  0.04
Output  | 5.5e-05    | 5.5e-05    | 5.5e-05    |   0.0 |  0.00
Modify  | 0.4424     | 0.4424     | 0.4424     |   0.0 |  0.18
Other   |            | 0.03314    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6759.00 ave        6759 max        6759 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:      483190.0 ave      483190 max      483190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 483190
Ave neighs/atom = 60.398750
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   -24587.059   -24587.059   -24849.486   -24849.486    253.81006    253.81006    276498.81    276498.81    -31.50712    -31.50712 
    4000   -24586.924   -24586.924   -24854.602   -24854.602    258.88821    258.88821    276304.89    276304.89    193.99487    193.99487 
Loop time of 243.683 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.355 ns/day, 67.690 hours/ns, 4.104 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    | 243.08     | 243.08     | 243.08     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050019   | 0.050019   | 0.050019   |   0.0 |  0.02
Output  | 7.39e-05   | 7.39e-05   | 7.39e-05   |   0.0 |  0.00
Modify  | 0.51454    | 0.51454    | 0.51454    |   0.0 |  0.21
Other   |            | 0.04281    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6767.00 ave        6767 max        6767 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:      479922.0 ave      479922 max      479922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 479922
Ave neighs/atom = 59.990250
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   -24586.924   -24586.924   -24854.602   -24854.602    258.88821    258.88821    276304.89    276304.89    193.99487    193.99487 
    5000   -24592.567   -24592.567   -24848.638   -24848.638    247.66254    247.66254    276332.56    276332.56    180.11981    180.11981 
Loop time of 245.368 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.352 ns/day, 68.158 hours/ns, 4.076 timesteps/s
65.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 244.7      | 244.7      | 244.7      |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069919   | 0.069919   | 0.069919   |   0.0 |  0.03
Output  | 4.64e-05   | 4.64e-05   | 4.64e-05   |   0.0 |  0.00
Modify  | 0.53957    | 0.53957    | 0.53957    |   0.0 |  0.22
Other   |            | 0.05643    |            |       |  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:      481646.0 ave      481646 max      481646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 481646
Ave neighs/atom = 60.205750
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 = 251.64909235226, Press = -93.8145492391161
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   -24592.567   -24592.567   -24848.638   -24848.638    247.66254    247.66254    276332.56    276332.56    180.11981    180.11981 
    6000   -24592.744   -24592.744   -24853.018   -24853.018    251.72658    251.72658    276504.83    276504.83   -96.812021   -96.812021 
Loop time of 250.354 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.345 ns/day, 69.543 hours/ns, 3.994 timesteps/s
64.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 249.61     | 249.61     | 249.61     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086436   | 0.086436   | 0.086436   |   0.0 |  0.03
Output  | 4.63e-05   | 4.63e-05   | 4.63e-05   |   0.0 |  0.00
Modify  | 0.54609    | 0.54609    | 0.54609    |   0.0 |  0.22
Other   |            | 0.1134     |            |       |  0.05

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:      480582.0 ave      480582 max      480582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 480582
Ave neighs/atom = 60.072750
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 = 253.131591214713, Press = 4.1944851869494
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   -24592.744   -24592.744   -24853.018   -24853.018    251.72658    251.72658    276504.83    276504.83   -96.812021   -96.812021 
    7000   -24581.701   -24581.701   -24850.011   -24850.011    259.49927    259.49927    276226.85    276226.85    366.68006    366.68006 
Loop time of 234.505 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.368 ns/day, 65.140 hours/ns, 4.264 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    | 233.89     | 233.89     | 233.89     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090684   | 0.090684   | 0.090684   |   0.0 |  0.04
Output  | 3.76e-05   | 3.76e-05   | 3.76e-05   |   0.0 |  0.00
Modify  | 0.48923    | 0.48923    | 0.48923    |   0.0 |  0.21
Other   |            | 0.03299    |            |       |  0.01

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:      480174.0 ave      480174 max      480174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 480174
Ave neighs/atom = 60.021750
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 = 253.085713914004, Press = -8.21792817769445
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   -24581.701   -24581.701   -24850.011   -24850.011    259.49927    259.49927    276226.85    276226.85    366.68006    366.68006 
    8000   -24595.376   -24595.376    -24853.19    -24853.19    249.34798    249.34798    276636.57    276636.57   -312.96899   -312.96899 
Loop time of 237.501 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.364 ns/day, 65.972 hours/ns, 4.211 timesteps/s
67.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 236.9      | 236.9      | 236.9      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069858   | 0.069858   | 0.069858   |   0.0 |  0.03
Output  | 3.77e-05   | 3.77e-05   | 3.77e-05   |   0.0 |  0.00
Modify  | 0.48125    | 0.48125    | 0.48125    |   0.0 |  0.20
Other   |            | 0.04739    |            |       |  0.02

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:      481396.0 ave      481396 max      481396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 481396
Ave neighs/atom = 60.174500
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 = 252.971916635002, Press = -0.902634272348401
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   -24595.376   -24595.376    -24853.19    -24853.19    249.34798    249.34798    276636.57    276636.57   -312.96899   -312.96899 
    9000   -24580.457   -24580.457   -24853.065   -24853.065    263.65664    263.65664    276469.19    276469.19    34.683357    34.683357 
Loop time of 233.438 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.370 ns/day, 64.844 hours/ns, 4.284 timesteps/s
68.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 232.96     | 232.96     | 232.96     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069937   | 0.069937   | 0.069937   |   0.0 |  0.03
Output  | 5.66e-05   | 5.66e-05   | 5.66e-05   |   0.0 |  0.00
Modify  | 0.35896    | 0.35896    | 0.35896    |   0.0 |  0.15
Other   |            | 0.05271    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6773.00 ave        6773 max        6773 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:      478812.0 ave      478812 max      478812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 478812
Ave neighs/atom = 59.851500
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 = 253.072613935736, Press = -2.61429008981195
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   -24580.457   -24580.457   -24853.065   -24853.065    263.65664    263.65664    276469.19    276469.19    34.683357    34.683357 
   10000   -24590.448   -24590.448   -24854.872   -24854.872    255.74102    255.74102    276406.76    276406.76    57.603117    57.603117 
Loop time of 228.929 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.377 ns/day, 63.591 hours/ns, 4.368 timesteps/s
70.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 228.29     | 228.29     | 228.29     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070516   | 0.070516   | 0.070516   |   0.0 |  0.03
Output  | 4.64e-05   | 4.64e-05   | 4.64e-05   |   0.0 |  0.00
Modify  | 0.53689    | 0.53689    | 0.53689    |   0.0 |  0.23
Other   |            | 0.03272    |            |       |  0.01

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:      480408.0 ave      480408 max      480408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 480408
Ave neighs/atom = 60.051000
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 = 253.148537838189, Press = -0.765549277145556
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   -24590.448   -24590.448   -24854.872   -24854.872    255.74102    255.74102    276406.76    276406.76    57.603117    57.603117 
   11000   -24589.967   -24589.967   -24851.982   -24851.982    253.41185    253.41185    276644.17    276644.17   -315.81336   -315.81336 
Loop time of 234.602 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.368 ns/day, 65.167 hours/ns, 4.263 timesteps/s
68.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 234.15     | 234.15     | 234.15     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049939   | 0.049939   | 0.049939   |   0.0 |  0.02
Output  | 4.66e-05   | 4.66e-05   | 4.66e-05   |   0.0 |  0.00
Modify  | 0.37183    | 0.37183    | 0.37183    |   0.0 |  0.16
Other   |            | 0.03291    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6751.00 ave        6751 max        6751 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:      480420.0 ave      480420 max      480420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 480420
Ave neighs/atom = 60.052500
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 = 253.104134134313, Press = -0.531461994047449
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   -24589.967   -24589.967   -24851.982   -24851.982    253.41185    253.41185    276644.17    276644.17   -315.81336   -315.81336 
   12000   -24586.838   -24586.838   -24854.073   -24854.073    258.46028    258.46028    276233.33    276233.33    352.53233    352.53233 
Loop time of 225.067 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.384 ns/day, 62.519 hours/ns, 4.443 timesteps/s
71.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 224.49     | 224.49     | 224.49     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050219   | 0.050219   | 0.050219   |   0.0 |  0.02
Output  | 3.71e-05   | 3.71e-05   | 3.71e-05   |   0.0 |  0.00
Modify  | 0.45585    | 0.45585    | 0.45585    |   0.0 |  0.20
Other   |            | 0.07272    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6764.00 ave        6764 max        6764 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:      478802.0 ave      478802 max      478802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 478802
Ave neighs/atom = 59.850250
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 = 253.052546881566, Press = 0.510863024778872
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   -24586.838   -24586.838   -24854.073   -24854.073    258.46028    258.46028    276233.33    276233.33    352.53233    352.53233 
   13000   -24591.389   -24591.389   -24845.588   -24845.588    245.85213    245.85213    276656.24    276656.24   -270.45244   -270.45244 
Loop time of 202.75 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.426 ns/day, 56.319 hours/ns, 4.932 timesteps/s
79.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202.19     | 202.19     | 202.19     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049985   | 0.049985   | 0.049985   |   0.0 |  0.02
Output  | 4.61e-05   | 4.61e-05   | 4.61e-05   |   0.0 |  0.00
Modify  | 0.45248    | 0.45248    | 0.45248    |   0.0 |  0.22
Other   |            | 0.06168    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6740.00 ave        6740 max        6740 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:      482382.0 ave      482382 max      482382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 482382
Ave neighs/atom = 60.297750
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 = 253.054346555326, Press = -2.33399594130404
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   -24591.389   -24591.389   -24845.588   -24845.588    245.85213    245.85213    276656.24    276656.24   -270.45244   -270.45244 
   14000   -24592.497   -24592.497   -24847.523   -24847.523    246.65179    246.65179    276268.06    276268.06    290.95058    290.95058 
Loop time of 253.582 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.341 ns/day, 70.439 hours/ns, 3.943 timesteps/s
63.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 252.96     | 252.96     | 252.96     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070026   | 0.070026   | 0.070026   |   0.0 |  0.03
Output  | 4.64e-05   | 4.64e-05   | 4.64e-05   |   0.0 |  0.00
Modify  | 0.51499    | 0.51499    | 0.51499    |   0.0 |  0.20
Other   |            | 0.03233    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6760.00 ave        6760 max        6760 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:      478252.0 ave      478252 max      478252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 478252
Ave neighs/atom = 59.781500
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
276451.054799835

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0