# 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 3.976400005817414*${_u_distance}
variable latticeconst_converted equal 3.976400005817414*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.97640000581741
Lattice spacing in x,y,z = 3.9764000 3.9764000 3.9764000
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 (39.764000 39.764000 39.764000)
  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 EAM_QuinticClampedSpline_Kim_2021_PtAu__MO_463728687265_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 62873.8706516944    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 62873.8706516944/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 62873.8706516944/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 62873.8706516944/(1*1*${_u_distance})
variable      V0_metal equal 62873.8706516944/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 62873.8706516944*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 62873.8706516944 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 = 8.65
  ghost atom cutoff = 8.65
  binsize = 4.325, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.65
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -21891.819   -21891.819   -22022.675   -22022.675       253.15       253.15    62873.871    62873.871    2223.0071    2223.0071 
    1000   -21749.776   -21749.776   -21881.554   -21881.554    254.93386    254.93386    63438.814    63438.814    -207.8707    -207.8707 
Loop time of 27.545 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.137 ns/day, 7.651 hours/ns, 36.304 timesteps/s
62.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.138     | 27.138     | 27.138     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097625   | 0.097625   | 0.097625   |   0.0 |  0.35
Output  | 4.68e-05   | 4.68e-05   | 4.68e-05   |   0.0 |  0.00
Modify  | 0.28875    | 0.28875    | 0.28875    |   0.0 |  1.05
Other   |            | 0.02105    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704000.0 ave      704000 max      704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176.00000
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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -21749.776   -21749.776   -21881.554   -21881.554    254.93386    254.93386    63438.814    63438.814    -207.8707    -207.8707 
    2000   -21756.744   -21756.744   -21892.647   -21892.647    262.91379    262.91379    63409.173    63409.173   -413.53728   -413.53728 
Loop time of 23.295 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.709 ns/day, 6.471 hours/ns, 42.928 timesteps/s
75.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.972     | 22.972     | 22.972     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094762   | 0.094762   | 0.094762   |   0.0 |  0.41
Output  | 4.49e-05   | 4.49e-05   | 4.49e-05   |   0.0 |  0.00
Modify  | 0.20703    | 0.20703    | 0.20703    |   0.0 |  0.89
Other   |            | 0.02068    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      698140.0 ave      698140 max      698140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698140
Ave neighs/atom = 174.53500
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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -21756.744   -21756.744   -21892.647   -21892.647    262.91379    262.91379    63409.173    63409.173   -413.53728   -413.53728 
    3000   -21759.148   -21759.148    -21891.23    -21891.23    255.52257    255.52257    63370.158    63370.158    1017.5776    1017.5776 
Loop time of 20.9258 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.129 ns/day, 5.813 hours/ns, 47.788 timesteps/s
84.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.682     | 20.682     | 20.682     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054617   | 0.054617   | 0.054617   |   0.0 |  0.26
Output  | 4.47e-05   | 4.47e-05   | 4.47e-05   |   0.0 |  0.00
Modify  | 0.16782    | 0.16782    | 0.16782    |   0.0 |  0.80
Other   |            | 0.02118    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      699748.0 ave      699748 max      699748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 699748
Ave neighs/atom = 174.93700
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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -21759.148   -21759.148    -21891.23    -21891.23    255.52257    255.52257    63370.158    63370.158    1017.5776    1017.5776 
    4000   -21753.255   -21753.255   -21888.514   -21888.514    261.66826    261.66826    63416.575    63416.575   -184.91936   -184.91936 
Loop time of 21.7016 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.981 ns/day, 6.028 hours/ns, 46.080 timesteps/s
82.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.456     | 21.456     | 21.456     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055589   | 0.055589   | 0.055589   |   0.0 |  0.26
Output  | 4.41e-05   | 4.41e-05   | 4.41e-05   |   0.0 |  0.00
Modify  | 0.16883    | 0.16883    | 0.16883    |   0.0 |  0.78
Other   |            | 0.02103    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      699228.0 ave      699228 max      699228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 699228
Ave neighs/atom = 174.80700
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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -21753.255   -21753.255   -21888.514   -21888.514    261.66826    261.66826    63416.575    63416.575   -184.91936   -184.91936 
    5000   -21763.247   -21763.247   -21889.586   -21889.586    244.41322    244.41322    63406.742    63406.742   -132.63691   -132.63691 
Loop time of 21.6467 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.991 ns/day, 6.013 hours/ns, 46.196 timesteps/s
84.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.357     | 21.357     | 21.357     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056613   | 0.056613   | 0.056613   |   0.0 |  0.26
Output  | 3.75e-05   | 3.75e-05   | 3.75e-05   |   0.0 |  0.00
Modify  | 0.21149    | 0.21149    | 0.21149    |   0.0 |  0.98
Other   |            | 0.02113    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      699516.0 ave      699516 max      699516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 699516
Ave neighs/atom = 174.87900
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 = 250.222012713084, Press = 50.2249882733499
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -21763.247   -21763.247   -21889.586   -21889.586    244.41322    244.41322    63406.742    63406.742   -132.63691   -132.63691 
    6000   -21754.369   -21754.369   -21887.004   -21887.004    256.59173    256.59173    63388.946    63388.946    994.53933    994.53933 
Loop time of 22.5457 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.832 ns/day, 6.263 hours/ns, 44.354 timesteps/s
80.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.229     | 22.229     | 22.229     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057992   | 0.057992   | 0.057992   |   0.0 |  0.26
Output  | 3.48e-05   | 3.48e-05   | 3.48e-05   |   0.0 |  0.00
Modify  | 0.23607    | 0.23607    | 0.23607    |   0.0 |  1.05
Other   |            | 0.02289    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      699052.0 ave      699052 max      699052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 699052
Ave neighs/atom = 174.76300
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 = 252.444228764097, Press = -4.59603179960644
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -21754.369   -21754.369   -21887.004   -21887.004    256.59173    256.59173    63388.946    63388.946    994.53933    994.53933 
    7000   -21760.367   -21760.367   -21887.851   -21887.851    246.62714    246.62714    63405.627    63405.627     203.5512     203.5512 
Loop time of 22.1348 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.903 ns/day, 6.149 hours/ns, 45.178 timesteps/s
83.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.782     | 21.782     | 21.782     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095701   | 0.095701   | 0.095701   |   0.0 |  0.43
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.23623    | 0.23623    | 0.23623    |   0.0 |  1.07
Other   |            | 0.02108    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      699546.0 ave      699546 max      699546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 699546
Ave neighs/atom = 174.88650
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 = 253.119248235634, Press = 2.41973694544827
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -21760.367   -21760.367   -21887.851   -21887.851    246.62714    246.62714    63405.627    63405.627     203.5512     203.5512 
    8000   -21755.204   -21755.204   -21887.056   -21887.056     255.0753     255.0753    63403.079    63403.079    439.80384    439.80384 
Loop time of 23.0432 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.749 ns/day, 6.401 hours/ns, 43.397 timesteps/s
80.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.701     | 22.701     | 22.701     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07825    | 0.07825    | 0.07825    |   0.0 |  0.34
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.24188    | 0.24188    | 0.24188    |   0.0 |  1.05
Other   |            | 0.02184    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      699312.0 ave      699312 max      699312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 699312
Ave neighs/atom = 174.82800
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 = 253.135518937258, Press = 8.68631814404814
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -21755.204   -21755.204   -21887.056   -21887.056     255.0753     255.0753    63403.079    63403.079    439.80384    439.80384 
    9000   -21758.076   -21758.076   -21888.897   -21888.897     253.0811     253.0811    63432.533    63432.533   -903.54043   -903.54043 
Loop time of 21.7002 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.982 ns/day, 6.028 hours/ns, 46.083 timesteps/s
85.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.404     | 21.404     | 21.404     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055867   | 0.055867   | 0.055867   |   0.0 |  0.26
Output  | 5.37e-05   | 5.37e-05   | 5.37e-05   |   0.0 |  0.00
Modify  | 0.21909    | 0.21909    | 0.21909    |   0.0 |  1.01
Other   |            | 0.02156    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      699124.0 ave      699124 max      699124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 699124
Ave neighs/atom = 174.78100
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 = 253.523924491809, Press = 2.96329219018122
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -21758.076   -21758.076   -21888.897   -21888.897     253.0811     253.0811    63432.533    63432.533   -903.54043   -903.54043 
   10000   -21755.103   -21755.103   -21888.124   -21888.124    257.33895    257.33895    63443.789    63443.789   -1222.1505   -1222.1505 
Loop time of 21.9195 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.942 ns/day, 6.089 hours/ns, 45.622 timesteps/s
82.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.61      | 21.61      | 21.61      |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075142   | 0.075142   | 0.075142   |   0.0 |  0.34
Output  | 2.75e-05   | 2.75e-05   | 2.75e-05   |   0.0 |  0.00
Modify  | 0.21345    | 0.21345    | 0.21345    |   0.0 |  0.97
Other   |            | 0.02093    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      699208.0 ave      699208 max      699208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 699208
Ave neighs/atom = 174.80200
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 = 253.513756871853, Press = 3.77035093534312
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -21755.103   -21755.103   -21888.124   -21888.124    257.33895    257.33895    63443.789    63443.789   -1222.1505   -1222.1505 
   11000   -21760.889   -21760.889   -21889.138   -21889.138    248.10685    248.10685     63486.07     63486.07    -2873.251    -2873.251 
Loop time of 20.3089 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.254 ns/day, 5.641 hours/ns, 49.239 timesteps/s
86.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.004     | 20.004     | 20.004     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053252   | 0.053252   | 0.053252   |   0.0 |  0.26
Output  | 2.95e-05   | 2.95e-05   | 2.95e-05   |   0.0 |  0.00
Modify  | 0.23133    | 0.23133    | 0.23133    |   0.0 |  1.14
Other   |            | 0.02049    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      698844.0 ave      698844 max      698844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698844
Ave neighs/atom = 174.71100
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 = 253.500298125272, Press = 0.607371375835035
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -21760.889   -21760.889   -21889.138   -21889.138    248.10685    248.10685     63486.07     63486.07    -2873.251    -2873.251 
   12000   -21761.361   -21761.361   -21891.816   -21891.816    252.37417    252.37417    63441.428    63441.428   -1608.3256   -1608.3256 
Loop time of 23.5356 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.671 ns/day, 6.538 hours/ns, 42.489 timesteps/s
76.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.187     | 23.187     | 23.187     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055108   | 0.055108   | 0.055108   |   0.0 |  0.23
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.27247    | 0.27247    | 0.27247    |   0.0 |  1.16
Other   |            | 0.02081    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      699184.0 ave      699184 max      699184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 699184
Ave neighs/atom = 174.79600
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 = 253.392671007355, Press = 1.49226200309023
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -21761.361   -21761.361   -21891.816   -21891.816    252.37417    252.37417    63441.428    63441.428   -1608.3256   -1608.3256 
   13000   -21757.024   -21757.024   -21890.033   -21890.033    257.31473    257.31473    63398.101    63398.101    244.75897    244.75897 
Loop time of 21.331 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.050 ns/day, 5.925 hours/ns, 46.880 timesteps/s
82.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.068     | 21.068     | 21.068     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053281   | 0.053281   | 0.053281   |   0.0 |  0.25
Output  | 3.27e-05   | 3.27e-05   | 3.27e-05   |   0.0 |  0.00
Modify  | 0.1897     | 0.1897     | 0.1897     |   0.0 |  0.89
Other   |            | 0.0204     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      699318.0 ave      699318 max      699318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 699318
Ave neighs/atom = 174.82950
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 = 253.420979451776, Press = 1.55477771718812
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -21757.024   -21757.024   -21890.033   -21890.033    257.31473    257.31473    63398.101    63398.101    244.75897    244.75897 
   14000   -21757.698   -21757.698    -21887.82    -21887.82     251.7297     251.7297    63427.735    63427.735   -558.48631   -558.48631 
Loop time of 20.31 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.254 ns/day, 5.642 hours/ns, 49.237 timesteps/s
86.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.974     | 19.974     | 19.974     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084514   | 0.084514   | 0.084514   |   0.0 |  0.42
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.23018    | 0.23018    | 0.23018    |   0.0 |  1.13
Other   |            | 0.02134    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      699528.0 ave      699528 max      699528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 699528
Ave neighs/atom = 174.88200
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
63405.6574384832

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0