# 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 6.303511045873165*${_u_distance}
variable latticeconst_converted equal 6.303511045873165*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  6.30351104587317
Lattice spacing in x,y,z = 6.30351 6.30351 6.30351
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (63.0351 63.0351 63.0351)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000849962 secs

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

kim_interactions Sn
#=== BEGIN kim_interactions ==================================
pair_style meam/c
pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXXxRv4YL/library_VellaChen_Sn-2.meam Sn /tmp/kim-simulator-model-parameter-file-directory-XXXXXXxRv4YL/Sn_VellaChen-2.meam 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 250465.293264076    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 250465.293264076/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 250465.293264076/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 250465.293264076/(1*1*${_u_distance})
variable      V0_metal equal 250465.293264076/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 250465.293264076*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 250465.293264076 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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 14.29 | 14.29 | 14.29 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -25494.717   -25494.717   -25756.462   -25756.462       253.15       253.15    250465.29    250465.29     1116.224     1116.224 
    1000     -25206.9     -25206.9   -25491.132   -25491.132    274.89831    274.89831    253317.66    253317.66   -546.10013   -546.10013 
Loop time of 18.3896 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.698 ns/day, 5.108 hours/ns, 54.379 timesteps/s
99.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.014     | 18.014     | 18.014     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049184   | 0.049184   | 0.049184   |   0.0 |  0.27
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.29304    | 0.29304    | 0.29304    |   0.0 |  1.59
Other   |            | 0.03301    |            |       |  0.18

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136000 ave 136000 max 136000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  272000 ave 272000 max 272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 34
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) = 14.46 | 14.46 | 14.46 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000     -25206.9     -25206.9   -25491.132   -25491.132    274.89831    274.89831    253317.66    253317.66   -546.10013   -546.10013 
    2000   -25236.197   -25236.197   -25493.027   -25493.027    248.39704    248.39704    252941.49    252941.49   -88.280559   -88.280559 
Loop time of 18.1187 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.769 ns/day, 5.033 hours/ns, 55.192 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.764     | 17.764     | 17.764     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044974   | 0.044974   | 0.044974   |   0.0 |  0.25
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.27905    | 0.27905    | 0.27905    |   0.0 |  1.54
Other   |            | 0.03044    |            |       |  0.17

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    143434 ave 143434 max 143434 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  286868 ave 286868 max 286868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 286868
Ave neighs/atom = 35.8585
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) = 14.48 | 14.48 | 14.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -25236.197   -25236.197   -25493.027   -25493.027    248.39704    248.39704    252941.49    252941.49   -88.280559   -88.280559 
    3000   -25224.358   -25224.358   -25487.331   -25487.331    254.33763    254.33763    252950.61    252950.61    115.56647    115.56647 
Loop time of 18.0954 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.775 ns/day, 5.026 hours/ns, 55.263 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.744     | 17.744     | 17.744     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043538   | 0.043538   | 0.043538   |   0.0 |  0.24
Output  | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 |   0.0 |  0.00
Modify  | 0.27735    | 0.27735    | 0.27735    |   0.0 |  1.53
Other   |            | 0.03021    |            |       |  0.17

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    143921 ave 143921 max 143921 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  287842 ave 287842 max 287842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 287842
Ave neighs/atom = 35.9802
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) = 14.48 | 14.48 | 14.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -25224.358   -25224.358   -25487.331   -25487.331    254.33763    254.33763    252950.61    252950.61    115.56647    115.56647 
    4000   -25228.507   -25228.507   -25492.649   -25492.649    255.46772    255.46772    253133.65    253133.65   -250.94955   -250.94955 
Loop time of 17.453 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.950 ns/day, 4.848 hours/ns, 57.297 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.112     | 17.112     | 17.112     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041937   | 0.041937   | 0.041937   |   0.0 |  0.24
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.27004    | 0.27004    | 0.27004    |   0.0 |  1.55
Other   |            | 0.02864    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    143832 ave 143832 max 143832 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  287664 ave 287664 max 287664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 287664
Ave neighs/atom = 35.958
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) = 14.48 | 14.48 | 14.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -25228.507   -25228.507   -25492.649   -25492.649    255.46772    255.46772    253133.65    253133.65   -250.94955   -250.94955 
    5000   -25228.734   -25228.734   -25480.544   -25480.544     243.5408     243.5408    252838.22    252838.22    309.79975    309.79975 
Loop time of 17.8676 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.836 ns/day, 4.963 hours/ns, 55.967 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.521     | 17.521     | 17.521     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042513   | 0.042513   | 0.042513   |   0.0 |  0.24
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.27464    | 0.27464    | 0.27464    |   0.0 |  1.54
Other   |            | 0.02947    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    143460 ave 143460 max 143460 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  286920 ave 286920 max 286920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 286920
Ave neighs/atom = 35.865
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 = 254.615616521612, Press = -146.745453196101
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.48 | 14.48 | 14.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -25228.734   -25228.734   -25480.544   -25480.544     243.5408     243.5408    252838.22    252838.22    309.79975    309.79975 
    6000   -25228.247   -25228.247   -25489.207   -25489.207     252.3905     252.3905    253043.99    253043.99   -78.278138   -78.278138 
Loop time of 17.2963 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.995 ns/day, 4.805 hours/ns, 57.816 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.95      | 16.95      | 16.95      |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041765   | 0.041765   | 0.041765   |   0.0 |  0.24
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.27517    | 0.27517    | 0.27517    |   0.0 |  1.59
Other   |            | 0.02911    |            |       |  0.17

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    144149 ave 144149 max 144149 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  288298 ave 288298 max 288298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288298
Ave neighs/atom = 36.0373
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 = 253.150753718822, Press = 4.75151298963863
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.48 | 14.48 | 14.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -25228.247   -25228.247   -25489.207   -25489.207     252.3905     252.3905    253043.99    253043.99   -78.278138   -78.278138 
    7000   -25224.291   -25224.291   -25488.254   -25488.254    255.29463    255.29463    253081.71    253081.71   -74.041185   -74.041185 
Loop time of 16.8423 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.130 ns/day, 4.678 hours/ns, 59.374 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.501     | 16.501     | 16.501     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040203   | 0.040203   | 0.040203   |   0.0 |  0.24
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.27311    | 0.27311    | 0.27311    |   0.0 |  1.62
Other   |            | 0.02779    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    143666 ave 143666 max 143666 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  287332 ave 287332 max 287332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 287332
Ave neighs/atom = 35.9165
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 = 253.063684671134, Press = -8.12017953834129
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.48 | 14.48 | 14.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -25224.291   -25224.291   -25488.254   -25488.254    255.29463    255.29463    253081.71    253081.71   -74.041185   -74.041185 
    8000   -25228.545   -25228.545   -25486.329   -25486.329    249.31924    249.31924    252926.09    252926.09    101.30981    101.30981 
Loop time of 16.7253 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.166 ns/day, 4.646 hours/ns, 59.790 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.386     | 16.386     | 16.386     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039722   | 0.039722   | 0.039722   |   0.0 |  0.24
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.27199    | 0.27199    | 0.27199    |   0.0 |  1.63
Other   |            | 0.02738    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    143559 ave 143559 max 143559 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  287118 ave 287118 max 287118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 287118
Ave neighs/atom = 35.8897
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
252987.700261246

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0