# 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 3.917371556162834*${_u_distance}
variable latticeconst_converted equal 3.917371556162834*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.91737155616283
Lattice spacing in x,y,z = 3.9173716 3.9173716 3.9173716
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 (39.173716 39.173716 39.173716)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 195.078*${_u_mass}
variable mass_converted equal 195.078*1

kim_interactions Pt
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KimSeolJi_2017_PtTi__MO_280985530673_000
pair_coeff * * Pt
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 195.078

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 60115.2000702143    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.2000702143/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.2000702143/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.2000702143/(1*1*${_u_distance})
variable      V0_metal equal 60115.2000702143/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60115.2000702143*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60115.2000702143 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 = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -22949.144   -22949.144       -23080       -23080       253.15       253.15      60115.2      60115.2    2325.0229    2325.0229 
    1000    -22810.37    -22810.37   -22949.887   -22949.887    269.90514    269.90514      60611.2      60611.2   -1610.6872   -1610.6872 
Loop time of 72.8278 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.186 ns/day, 20.230 hours/ns, 13.731 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    | 72.493     | 72.493     | 72.493     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057468   | 0.057468   | 0.057468   |   0.0 |  0.08
Output  | 4.66e-05   | 4.66e-05   | 4.66e-05   |   0.0 |  0.00
Modify  | 0.25878    | 0.25878    | 0.25878    |   0.0 |  0.36
Other   |            | 0.01854    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      344000.0 ave      344000 max      344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86.000000
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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -22810.37    -22810.37   -22949.887   -22949.887    269.90514    269.90514      60611.2      60611.2   -1610.6872   -1610.6872 
    2000    -22818.24    -22818.24   -22953.727   -22953.727    262.10798    262.10798    60608.124    60608.124   -2157.2056   -2157.2056 
Loop time of 76.1667 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.134 ns/day, 21.157 hours/ns, 13.129 timesteps/s
63.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.819     | 75.819     | 75.819     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087562   | 0.087562   | 0.087562   |   0.0 |  0.11
Output  | 3.82e-05   | 3.82e-05   | 3.82e-05   |   0.0 |  0.00
Modify  | 0.20021    | 0.20021    | 0.20021    |   0.0 |  0.26
Other   |            | 0.05989    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      327322.0 ave      327322 max      327322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327322
Ave neighs/atom = 81.830500
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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -22818.24    -22818.24   -22953.727   -22953.727    262.10798    262.10798    60608.124    60608.124   -2157.2056   -2157.2056 
    3000    -22819.35    -22819.35    -22953.62    -22953.62    259.75441    259.75441    60588.872    60588.872   -1294.0483   -1294.0483 
Loop time of 75.0498 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.151 ns/day, 20.847 hours/ns, 13.324 timesteps/s
64.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.716     | 74.716     | 74.716     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057625   | 0.057625   | 0.057625   |   0.0 |  0.08
Output  | 4.75e-05   | 4.75e-05   | 4.75e-05   |   0.0 |  0.00
Modify  | 0.25756    | 0.25756    | 0.25756    |   0.0 |  0.34
Other   |            | 0.01868    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      327306.0 ave      327306 max      327306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327306
Ave neighs/atom = 81.826500
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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -22819.35    -22819.35    -22953.62    -22953.62    259.75441    259.75441    60588.872    60588.872   -1294.0483   -1294.0483 
    4000   -22815.572   -22815.572   -22952.498   -22952.498    264.89222    264.89222    60539.904    60539.904    1459.1831    1459.1831 
Loop time of 71.9945 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.200 ns/day, 19.998 hours/ns, 13.890 timesteps/s
67.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.606     | 71.606     | 71.606     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077808   | 0.077808   | 0.077808   |   0.0 |  0.11
Output  | 4.98e-05   | 4.98e-05   | 4.98e-05   |   0.0 |  0.00
Modify  | 0.25162    | 0.25162    | 0.25162    |   0.0 |  0.35
Other   |            | 0.05887    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      327376.0 ave      327376 max      327376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327376
Ave neighs/atom = 81.844000
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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -22815.572   -22815.572   -22952.498   -22952.498    264.89222    264.89222    60539.904    60539.904    1459.1831    1459.1831 
    5000   -22819.482   -22819.482   -22949.568   -22949.568     251.6597     251.6597    60554.937    60554.937    812.58052    812.58052 
Loop time of 96.2374 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.898 ns/day, 26.733 hours/ns, 10.391 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    | 95.826     | 95.826     | 95.826     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068939   | 0.068939   | 0.068939   |   0.0 |  0.07
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.30193    | 0.30193    | 0.30193    |   0.0 |  0.31
Other   |            | 0.0401     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      327898.0 ave      327898 max      327898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327898
Ave neighs/atom = 81.974500
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 = 255.776441350027, Press = 100.230126007782
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -22819.482   -22819.482   -22949.568   -22949.568     251.6597     251.6597    60554.937    60554.937    812.58052    812.58052 
    6000    -22818.79    -22818.79   -22950.336   -22950.336    254.48567    254.48567    60573.065    60573.065   -65.821902   -65.821902 
Loop time of 96.6495 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.894 ns/day, 26.847 hours/ns, 10.347 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.112     | 96.112     | 96.112     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057073   | 0.057073   | 0.057073   |   0.0 |  0.06
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.42145    | 0.42145    | 0.42145    |   0.0 |  0.44
Other   |            | 0.05855    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      327618.0 ave      327618 max      327618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327618
Ave neighs/atom = 81.904500
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 = 253.496014441244, Press = 0.230255365122677
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -22818.79    -22818.79   -22950.336   -22950.336    254.48567    254.48567    60573.065    60573.065   -65.821902   -65.821902 
    7000   -22817.767   -22817.767   -22947.026   -22947.026    250.06081    250.06081    60563.739    60563.739    754.89346    754.89346 
Loop time of 98.9821 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.873 ns/day, 27.495 hours/ns, 10.103 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    | 98.583     | 98.583     | 98.583     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037639   | 0.037639   | 0.037639   |   0.0 |  0.04
Output  | 3e-05      | 3e-05      | 3e-05      |   0.0 |  0.00
Modify  | 0.34259    | 0.34259    | 0.34259    |   0.0 |  0.35
Other   |            | 0.01868    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      327576.0 ave      327576 max      327576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327576
Ave neighs/atom = 81.894000
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 = 253.061286365358, Press = 20.945586775293
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -22817.767   -22817.767   -22947.026   -22947.026    250.06081    250.06081    60563.739    60563.739    754.89346    754.89346 
    8000   -22818.206   -22818.206   -22947.634   -22947.634    250.38723    250.38723    60552.233    60552.233    1365.0688    1365.0688 
Loop time of 94.9294 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.910 ns/day, 26.369 hours/ns, 10.534 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    | 94.412     | 94.412     | 94.412     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060717   | 0.060717   | 0.060717   |   0.0 |  0.06
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.4126     | 0.4126     | 0.4126     |   0.0 |  0.43
Other   |            | 0.0439     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      327532.0 ave      327532 max      327532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327532
Ave neighs/atom = 81.883000
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 = 253.352624505001, Press = 1.3517588678223
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -22818.206   -22818.206   -22947.634   -22947.634    250.38723    250.38723    60552.233    60552.233    1365.0688    1365.0688 
    9000   -22821.481   -22821.481   -22950.798   -22950.798    250.17168    250.17168    60584.591    60584.591   -669.14445   -669.14445 
Loop time of 95.7804 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.902 ns/day, 26.606 hours/ns, 10.441 timesteps/s
50.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.339     | 95.339     | 95.339     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15813    | 0.15813    | 0.15813    |   0.0 |  0.17
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.25634    | 0.25634    | 0.25634    |   0.0 |  0.27
Other   |            | 0.02659    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      327560.0 ave      327560 max      327560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327560
Ave neighs/atom = 81.890000
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 = 253.003390851255, Press = 7.88400302804682
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -22821.481   -22821.481   -22950.798   -22950.798    250.17168    250.17168    60584.591    60584.591   -669.14445   -669.14445 
   10000   -22817.114   -22817.114   -22946.051   -22946.051    249.43733    249.43733    60578.449    60578.449    263.92494    263.92494 
Loop time of 97.3113 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.888 ns/day, 27.031 hours/ns, 10.276 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    | 96.873     | 96.873     | 96.873     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079267   | 0.079267   | 0.079267   |   0.0 |  0.08
Output  | 2.88e-05   | 2.88e-05   | 2.88e-05   |   0.0 |  0.00
Modify  | 0.27953    | 0.27953    | 0.27953    |   0.0 |  0.29
Other   |            | 0.0791     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      327364.0 ave      327364 max      327364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327364
Ave neighs/atom = 81.841000
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 = 252.862429258982, Press = 1.68109189131826
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -22817.114   -22817.114   -22946.051   -22946.051    249.43733    249.43733    60578.449    60578.449    263.92494    263.92494 
   11000   -22821.427   -22821.427    -22950.79    -22950.79    250.26159    250.26159    60586.745    60586.745    -739.1574    -739.1574 
Loop time of 101.367 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.852 ns/day, 28.158 hours/ns, 9.865 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.75     | 100.75     | 100.75     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10185    | 0.10185    | 0.10185    |   0.0 |  0.10
Output  | 0.020084   | 0.020084   | 0.020084   |   0.0 |  0.02
Modify  | 0.45915    | 0.45915    | 0.45915    |   0.0 |  0.45
Other   |            | 0.03923    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      327508.0 ave      327508 max      327508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327508
Ave neighs/atom = 81.877000
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 = 252.650283959778, Press = 1.27646010277072
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -22821.427   -22821.427    -22950.79    -22950.79    250.26159    250.26159    60586.745    60586.745    -739.1574    -739.1574 
   12000   -22812.096   -22812.096   -22944.951   -22944.951    257.01854    257.01854    60573.761    60573.761    721.03345    721.03345 
Loop time of 98.3425 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.879 ns/day, 27.317 hours/ns, 10.169 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.825     | 97.825     | 97.825     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05853    | 0.05853    | 0.05853    |   0.0 |  0.06
Output  | 2.87e-05   | 2.87e-05   | 2.87e-05   |   0.0 |  0.00
Modify  | 0.43073    | 0.43073    | 0.43073    |   0.0 |  0.44
Other   |            | 0.02865    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      327454.0 ave      327454 max      327454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327454
Ave neighs/atom = 81.863500
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 = 252.829491732282, Press = 5.11528897424473
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -22812.096   -22812.096   -22944.951   -22944.951    257.01854    257.01854    60573.761    60573.761    721.03345    721.03345 
   13000   -22819.473   -22819.473   -22950.342   -22950.342    253.17553    253.17553    60550.917    60550.917     957.3614     957.3614 
Loop time of 97.6802 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.885 ns/day, 27.133 hours/ns, 10.237 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    | 97.343     | 97.343     | 97.343     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037473   | 0.037473   | 0.037473   |   0.0 |  0.04
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.27754    | 0.27754    | 0.27754    |   0.0 |  0.28
Other   |            | 0.02219    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      327490.0 ave      327490 max      327490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327490
Ave neighs/atom = 81.872500
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 = 253.058843580534, Press = 0.841947116994647
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -22819.473   -22819.473   -22950.342   -22950.342    253.17553    253.17553    60550.917    60550.917     957.3614     957.3614 
   14000   -22818.064   -22818.064   -22949.981   -22949.981    255.20312    255.20312    60551.546    60551.546     1078.384     1078.384 
Loop time of 95.0657 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.909 ns/day, 26.407 hours/ns, 10.519 timesteps/s
51.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.575     | 94.575     | 94.575     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037573   | 0.037573   | 0.037573   |   0.0 |  0.04
Output  | 2.88e-05   | 2.88e-05   | 2.88e-05   |   0.0 |  0.00
Modify  | 0.37433    | 0.37433    | 0.37433    |   0.0 |  0.39
Other   |            | 0.07871    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      327668.0 ave      327668 max      327668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327668
Ave neighs/atom = 81.917000
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 = 253.081132540003, Press = 5.1968452034382
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -22818.064   -22818.064   -22949.981   -22949.981    255.20312    255.20312    60551.546    60551.546     1078.384     1078.384 
   15000   -22821.258   -22821.258   -22950.824   -22950.824    250.65354    250.65354    60559.711    60559.711     537.8549     537.8549 
Loop time of 98.5662 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.877 ns/day, 27.379 hours/ns, 10.145 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.135     | 98.135     | 98.135     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047814   | 0.047814   | 0.047814   |   0.0 |  0.05
Output  | 3.89e-05   | 3.89e-05   | 3.89e-05   |   0.0 |  0.00
Modify  | 0.36449    | 0.36449    | 0.36449    |   0.0 |  0.37
Other   |            | 0.01864    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      327578.0 ave      327578 max      327578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327578
Ave neighs/atom = 81.894500
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
60574.4151172012

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0