# 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 3.9173715934157367*${_u_distance}
variable latticeconst_converted equal 3.9173715934157367*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.91737159341574
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_KimLee_2006_PtFe__MO_343168101490_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 60115.2017852415    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.2017852415/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.2017852415/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.2017852415/(1*1*${_u_distance})
variable      V0_metal equal 60115.2017852415/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60115.2017852415*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60115.2017852415 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 = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 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    60115.202    60115.202    2325.0147    2325.0147 
    1000    -22810.37    -22810.37   -22949.887   -22949.887    269.90515    269.90515      60611.2      60611.2   -1610.6856   -1610.6856 
Loop time of 46.8524 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.844 ns/day, 13.015 hours/ns, 21.344 timesteps/s
80.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.599     | 46.599     | 46.599     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037889   | 0.037889   | 0.037889   |   0.0 |  0.08
Output  | 5.2e-05    | 5.2e-05    | 5.2e-05    |   0.0 |  0.00
Modify  | 0.19732    | 0.19732    | 0.19732    |   0.0 |  0.42
Other   |            | 0.01845    |            |       |  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:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
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) = 4.613 | 4.613 | 4.613 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    269.90515    269.90515      60611.2      60611.2   -1610.6856   -1610.6856 
    2000    -22818.24    -22818.24   -22953.727   -22953.727    262.10798    262.10798    60608.124    60608.124   -2157.2082   -2157.2082 
Loop time of 47.0472 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.836 ns/day, 13.069 hours/ns, 21.255 timesteps/s
85.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.774     | 46.774     | 46.774     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038015   | 0.038015   | 0.038015   |   0.0 |  0.08
Output  | 4.87e-05   | 4.87e-05   | 4.87e-05   |   0.0 |  0.00
Modify  | 0.21663    | 0.21663    | 0.21663    |   0.0 |  0.46
Other   |            | 0.01836    |            |       |  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:      311240.0 ave      311240 max      311240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311240
Ave neighs/atom = 77.810000
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) = 4.613 | 4.613 | 4.613 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   -2157.2082   -2157.2082 
    3000    -22819.35    -22819.35    -22953.62    -22953.62    259.75441    259.75441    60588.872    60588.872   -1294.0474   -1294.0474 
Loop time of 48.6868 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.775 ns/day, 13.524 hours/ns, 20.539 timesteps/s
84.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.465     | 48.465     | 48.465     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038887   | 0.038887   | 0.038887   |   0.0 |  0.08
Output  | 3.98e-05   | 3.98e-05   | 3.98e-05   |   0.0 |  0.00
Modify  | 0.16411    | 0.16411    | 0.16411    |   0.0 |  0.34
Other   |            | 0.01888    |            |       |  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:      311396.0 ave      311396 max      311396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311396
Ave neighs/atom = 77.849000
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) = 4.613 | 4.613 | 4.613 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   -1294.0474   -1294.0474 
    4000   -22815.572   -22815.572   -22952.498   -22952.498    264.89222    264.89222    60539.904    60539.904    1459.1836    1459.1836 
Loop time of 49.9284 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.730 ns/day, 13.869 hours/ns, 20.029 timesteps/s
80.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.628     | 49.628     | 49.628     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058288   | 0.058288   | 0.058288   |   0.0 |  0.12
Output  | 5.13e-05   | 5.13e-05   | 5.13e-05   |   0.0 |  0.00
Modify  | 0.20325    | 0.20325    | 0.20325    |   0.0 |  0.41
Other   |            | 0.03851    |            |       |  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:      311252.0 ave      311252 max      311252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311252
Ave neighs/atom = 77.813000
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) = 4.613 | 4.613 | 4.613 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    1459.1836    1459.1836 
    5000   -22819.482   -22819.482   -22949.568   -22949.568     251.6597     251.6597    60554.937    60554.937    812.58103    812.58103 
Loop time of 47.0986 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.834 ns/day, 13.083 hours/ns, 21.232 timesteps/s
85.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.777     | 46.777     | 46.777     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038007   | 0.038007   | 0.038007   |   0.0 |  0.08
Output  | 3.8e-05    | 3.8e-05    | 3.8e-05    |   0.0 |  0.00
Modify  | 0.24536    | 0.24536    | 0.24536    |   0.0 |  0.52
Other   |            | 0.0384     |            |       |  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:      311464.0 ave      311464 max      311464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311464
Ave neighs/atom = 77.866000
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 = 255.776442000176, Press = 100.23015588576
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 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    812.58103    812.58103 
    6000    -22818.79    -22818.79   -22950.336   -22950.336    254.48567    254.48567    60573.065    60573.065   -65.821186   -65.821186 
Loop time of 47.873 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.805 ns/day, 13.298 hours/ns, 20.889 timesteps/s
83.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.616     | 47.616     | 47.616     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038059   | 0.038059   | 0.038059   |   0.0 |  0.08
Output  | 2.99e-05   | 2.99e-05   | 2.99e-05   |   0.0 |  0.00
Modify  | 0.2009     | 0.2009     | 0.2009     |   0.0 |  0.42
Other   |            | 0.01818    |            |       |  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:      311200.0 ave      311200 max      311200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311200
Ave neighs/atom = 77.800000
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 = 253.496014245126, Press = 0.230178533765942
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 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   -65.821186   -65.821186 
    7000   -22817.767   -22817.767   -22947.026   -22947.026     250.0608     250.0608    60563.739    60563.739     754.8935     754.8935 
Loop time of 46.5543 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.856 ns/day, 12.932 hours/ns, 21.480 timesteps/s
86.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.336     | 46.336     | 46.336     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037727   | 0.037727   | 0.037727   |   0.0 |  0.08
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.16238    | 0.16238    | 0.16238    |   0.0 |  0.35
Other   |            | 0.01831    |            |       |  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:      311264.0 ave      311264 max      311264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311264
Ave neighs/atom = 77.816000
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 = 253.061286286274, Press = 20.9455834213964
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 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     250.0608     250.0608    60563.739    60563.739     754.8935     754.8935 
    8000   -22818.206   -22818.206   -22947.634   -22947.634    250.38723    250.38723    60552.233    60552.233    1365.0705    1365.0705 
Loop time of 47.7074 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.811 ns/day, 13.252 hours/ns, 20.961 timesteps/s
84.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.466     | 47.466     | 47.466     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038298   | 0.038298   | 0.038298   |   0.0 |  0.08
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.18439    | 0.18439    | 0.18439    |   0.0 |  0.39
Other   |            | 0.01849    |            |       |  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:      311112.0 ave      311112 max      311112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311112
Ave neighs/atom = 77.778000
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 = 253.352624478005, Press = 1.35176455717012
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 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    1365.0705    1365.0705 
    9000   -22821.481   -22821.481   -22950.798   -22950.798    250.17169    250.17169    60584.591    60584.591   -669.14562   -669.14562 
Loop time of 47.1673 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.832 ns/day, 13.102 hours/ns, 21.201 timesteps/s
84.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.857     | 46.857     | 46.857     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078766   | 0.078766   | 0.078766   |   0.0 |  0.17
Output  | 2.9e-05    | 2.9e-05    | 2.9e-05    |   0.0 |  0.00
Modify  | 0.19244    | 0.19244    | 0.19244    |   0.0 |  0.41
Other   |            | 0.03869    |            |       |  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:      311306.0 ave      311306 max      311306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311306
Ave neighs/atom = 77.826500
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 = 253.003390753687, Press = 7.88400389382227
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 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    250.17169    250.17169    60584.591    60584.591   -669.14562   -669.14562 
   10000   -22817.114   -22817.114   -22946.051   -22946.051    249.43733    249.43733    60578.449    60578.449    263.92525    263.92525 
Loop time of 45.935 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.881 ns/day, 12.760 hours/ns, 21.770 timesteps/s
87.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.615     | 45.615     | 45.615     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038288   | 0.038288   | 0.038288   |   0.0 |  0.08
Output  | 2.86e-05   | 2.86e-05   | 2.86e-05   |   0.0 |  0.00
Modify  | 0.24369    | 0.24369    | 0.24369    |   0.0 |  0.53
Other   |            | 0.03851    |            |       |  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:      311262.0 ave      311262 max      311262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311262
Ave neighs/atom = 77.815500
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 = 252.862429878366, Press = 1.68109973172582
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 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    263.92525    263.92525 
   11000   -22821.427   -22821.427    -22950.79    -22950.79     250.2616     250.2616    60586.745    60586.745   -739.15533   -739.15533 
Loop time of 45.7588 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.888 ns/day, 12.711 hours/ns, 21.854 timesteps/s
87.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.452     | 45.452     | 45.452     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037636   | 0.037636   | 0.037636   |   0.0 |  0.08
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.22998    | 0.22998    | 0.22998    |   0.0 |  0.50
Other   |            | 0.03864    |            |       |  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:      311300.0 ave      311300 max      311300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311300
Ave neighs/atom = 77.825000
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 = 252.650285387517, Press = 1.27646059222671
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 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     250.2616     250.2616    60586.745    60586.745   -739.15533   -739.15533 
   12000   -22812.096   -22812.096   -22944.951   -22944.951     257.0182     257.0182     60573.76     60573.76    721.04112    721.04112 
Loop time of 45.4558 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.901 ns/day, 12.627 hours/ns, 21.999 timesteps/s
89.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.176     | 45.176     | 45.176     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058234   | 0.058234   | 0.058234   |   0.0 |  0.13
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.20287    | 0.20287    | 0.20287    |   0.0 |  0.45
Other   |            | 0.01841    |            |       |  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:      311194.0 ave      311194 max      311194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311194
Ave neighs/atom = 77.798500
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 = 252.829492678088, Press = 5.11521825168136
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 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     257.0182     257.0182     60573.76     60573.76    721.04112    721.04112 
   13000   -22819.471   -22819.471   -22950.341   -22950.341     253.1773     253.1773     60550.92     60550.92    957.35345    957.35345 
Loop time of 45.2504 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.909 ns/day, 12.570 hours/ns, 22.099 timesteps/s
88.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.013     | 45.013     | 45.013     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037726   | 0.037726   | 0.037726   |   0.0 |  0.08
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.18159    | 0.18159    | 0.18159    |   0.0 |  0.40
Other   |            | 0.0183     |            |       |  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:      311164.0 ave      311164 max      311164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311164
Ave neighs/atom = 77.791000
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 = 253.058872577276, Press = 0.841912058530608
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -22819.471   -22819.471   -22950.341   -22950.341     253.1773     253.1773     60550.92     60550.92    957.35345    957.35345 
   14000   -22818.064   -22818.064   -22949.981   -22949.981    255.20306    255.20306    60551.548    60551.548    1078.3126    1078.3126 
Loop time of 46.4479 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.860 ns/day, 12.902 hours/ns, 21.529 timesteps/s
86.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.18      | 46.18      | 46.18      |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057992   | 0.057992   | 0.057992   |   0.0 |  0.12
Output  | 3.72e-05   | 3.72e-05   | 3.72e-05   |   0.0 |  0.00
Modify  | 0.19125    | 0.19125    | 0.19125    |   0.0 |  0.41
Other   |            | 0.01837    |            |       |  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:      311294.0 ave      311294 max      311294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311294
Ave neighs/atom = 77.823500
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 = 253.081282272103, Press = 5.19702854987095
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 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    255.20306    255.20306    60551.548    60551.548    1078.3126    1078.3126 
   15000   -22821.238   -22821.238   -22950.814   -22950.814    250.67341    250.67341    60559.739    60559.739    538.03633    538.03633 
Loop time of 45.6574 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.892 ns/day, 12.683 hours/ns, 21.902 timesteps/s
88.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.399     | 45.399     | 45.399     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057998   | 0.057998   | 0.057998   |   0.0 |  0.13
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.1817     | 0.1817     | 0.1817     |   0.0 |  0.40
Other   |            | 0.01841    |            |       |  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:      311220.0 ave      311220 max      311220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311220
Ave neighs/atom = 77.805000
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
60574.4145728064

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0