# 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 3.613315671682358*${_u_distance}
variable latticeconst_converted equal 3.613315671682358*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61331567168236
Lattice spacing in x,y,z = 3.6133157 3.6133157 3.6133157
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 (36.133157 36.133157 36.133157)
  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 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_JeongParkDo_2018_PdCu__MO_353393547686_000
pair_coeff * * Cu
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47175.6305927869    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6305927869/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6305927869/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6305927869/(1*1*${_u_distance})
variable      V0_metal equal 47175.6305927869/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47175.6305927869*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47175.6305927869 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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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   -14029.144   -14029.144       -14160       -14160       253.15       253.15    47175.631    47175.631    2962.7478    2962.7478 
    1000   -13891.154   -13891.154   -14025.485   -14025.485    259.87077    259.87077    47819.315    47819.315    442.31672    442.31672 
Loop time of 70.1407 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.232 ns/day, 19.484 hours/ns, 14.257 timesteps/s
76.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.885     | 69.885     | 69.885     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038355   | 0.038355   | 0.038355   |   0.0 |  0.05
Output  | 5.2e-05    | 5.2e-05    | 5.2e-05    |   0.0 |  0.00
Modify  | 0.19722    | 0.19722    | 0.19722    |   0.0 |  0.28
Other   |            | 0.01959    |            |       |  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   -13891.154   -13891.154   -14025.485   -14025.485    259.87077    259.87077    47819.315    47819.315    442.31672    442.31672 
    2000   -13900.169   -13900.169   -14032.673   -14032.673    256.33861    256.33861    47811.972    47811.972   -61.728536   -61.728536 
Loop time of 76.5165 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.129 ns/day, 21.255 hours/ns, 13.069 timesteps/s
72.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.196     | 76.196     | 76.196     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039062   | 0.039062   | 0.039062   |   0.0 |  0.05
Output  | 6.78e-05   | 6.78e-05   | 6.78e-05   |   0.0 |  0.00
Modify  | 0.24028    | 0.24028    | 0.24028    |   0.0 |  0.31
Other   |            | 0.04066    |            |       |  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:      343752.0 ave      343752 max      343752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343752
Ave neighs/atom = 85.938000
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   -13900.169   -13900.169   -14032.673   -14032.673    256.33861    256.33861    47811.972    47811.972   -61.728536   -61.728536 
    3000   -13897.662   -13897.662   -14031.622   -14031.622    259.15446    259.15446    47835.404    47835.404   -463.39869   -463.39869 
Loop time of 77.0281 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.122 ns/day, 21.397 hours/ns, 12.982 timesteps/s
71.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.677     | 76.677     | 76.677     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079237   | 0.079237   | 0.079237   |   0.0 |  0.10
Output  | 5.06e-05   | 5.06e-05   | 5.06e-05   |   0.0 |  0.00
Modify  | 0.25163    | 0.25163    | 0.25163    |   0.0 |  0.33
Other   |            | 0.01972    |            |       |  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:      343778.0 ave      343778 max      343778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343778
Ave neighs/atom = 85.944500
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   -13897.662   -13897.662   -14031.622   -14031.622    259.15446    259.15446    47835.404    47835.404   -463.39869   -463.39869 
    4000   -13897.892   -13897.892   -14028.238   -14028.238    252.16278    252.16278     47854.41     47854.41   -787.92372   -787.92372 
Loop time of 74.9085 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.153 ns/day, 20.808 hours/ns, 13.350 timesteps/s
74.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.671     | 74.671     | 74.671     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038957   | 0.038957   | 0.038957   |   0.0 |  0.05
Output  | 5.23e-05   | 5.23e-05   | 5.23e-05   |   0.0 |  0.00
Modify  | 0.17866    | 0.17866    | 0.17866    |   0.0 |  0.24
Other   |            | 0.01971    |            |       |  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:      343818.0 ave      343818 max      343818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343818
Ave neighs/atom = 85.954500
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   -13897.892   -13897.892   -14028.238   -14028.238    252.16278    252.16278     47854.41     47854.41   -787.92372   -787.92372 
    5000   -13900.495   -13900.495   -14027.377   -14027.377    245.46265    245.46265    47857.258    47857.258   -765.09384   -765.09384 
Loop time of 76.7011 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.126 ns/day, 21.306 hours/ns, 13.038 timesteps/s
72.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.465     | 76.465     | 76.465     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038596   | 0.038596   | 0.038596   |   0.0 |  0.05
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.17825    | 0.17825    | 0.17825    |   0.0 |  0.23
Other   |            | 0.01949    |            |       |  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:      343686.0 ave      343686 max      343686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343686
Ave neighs/atom = 85.921500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 254.404963437872, Press = -50.0287192890821
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   -13900.495   -13900.495   -14027.377   -14027.377    245.46265    245.46265    47857.258    47857.258   -765.09384   -765.09384 
    6000   -13895.302   -13895.302    -14030.37    -14030.37    261.29721    261.29721    47874.139    47874.139   -1380.0525   -1380.0525 
Loop time of 77.0727 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.121 ns/day, 21.409 hours/ns, 12.975 timesteps/s
71.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.781     | 76.781     | 76.781     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058563   | 0.058563   | 0.058563   |   0.0 |  0.08
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.2134     | 0.2134     | 0.2134     |   0.0 |  0.28
Other   |            | 0.0198     |            |       |  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:      343758.0 ave      343758 max      343758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343758
Ave neighs/atom = 85.939500
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 = 252.675427072311, Press = 10.9561078188252
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   -13895.302   -13895.302    -14030.37    -14030.37    261.29721    261.29721    47874.139    47874.139   -1380.0525   -1380.0525 
    7000   -13900.818   -13900.818   -14030.162   -14030.162     250.2252     250.2252    47860.016    47860.016   -1100.7321   -1100.7321 
Loop time of 75.4944 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.144 ns/day, 20.971 hours/ns, 13.246 timesteps/s
73.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.174     | 75.174     | 75.174     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056671   | 0.056671   | 0.056671   |   0.0 |  0.08
Output  | 3.69e-05   | 3.69e-05   | 3.69e-05   |   0.0 |  0.00
Modify  | 0.24368    | 0.24368    | 0.24368    |   0.0 |  0.32
Other   |            | 0.02029    |            |       |  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:      343750.0 ave      343750 max      343750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343750
Ave neighs/atom = 85.937500
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 = 253.062926375182, Press = 8.16223211612021
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   -13900.818   -13900.818   -14030.162   -14030.162     250.2252     250.2252    47860.016    47860.016   -1100.7321   -1100.7321 
    8000   -13899.619   -13899.619   -14028.371   -14028.371    249.08023    249.08023    47857.003    47857.003   -844.14078   -844.14078 
Loop time of 75.4769 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.145 ns/day, 20.966 hours/ns, 13.249 timesteps/s
73.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.134     | 75.134     | 75.134     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059203   | 0.059203   | 0.059203   |   0.0 |  0.08
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.24454    | 0.24454    | 0.24454    |   0.0 |  0.32
Other   |            | 0.03958    |            |       |  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:      343664.0 ave      343664 max      343664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343664
Ave neighs/atom = 85.916000
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 = 253.076891531048, Press = 9.71576789025241
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   -13899.619   -13899.619   -14028.371   -14028.371    249.08023    249.08023    47857.003    47857.003   -844.14078   -844.14078 
    9000   -13894.193   -13894.193   -14025.313   -14025.313    253.66063    253.66063    47851.931    47851.931   -210.61677   -210.61677 
Loop time of 73.4599 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.176 ns/day, 20.406 hours/ns, 13.613 timesteps/s
75.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.19      | 73.19      | 73.19      |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038702   | 0.038702   | 0.038702   |   0.0 |  0.05
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.19405    | 0.19405    | 0.19405    |   0.0 |  0.26
Other   |            | 0.03749    |            |       |  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:      343722.0 ave      343722 max      343722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343722
Ave neighs/atom = 85.930500
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 = 253.342493428055, Press = 8.70240561658095
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   -13894.193   -13894.193   -14025.313   -14025.313    253.66063    253.66063    47851.931    47851.931   -210.61677   -210.61677 
   10000   -13896.962   -13896.962    -14026.68    -14026.68    250.94912    250.94912     47840.66     47840.66   -155.94487   -155.94487 
Loop time of 73.6007 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.174 ns/day, 20.445 hours/ns, 13.587 timesteps/s
75.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.233     | 73.233     | 73.233     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059239   | 0.059239   | 0.059239   |   0.0 |  0.08
Output  | 3.01e-05   | 3.01e-05   | 3.01e-05   |   0.0 |  0.00
Modify  | 0.28857    | 0.28857    | 0.28857    |   0.0 |  0.39
Other   |            | 0.01973    |            |       |  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:      343746.0 ave      343746 max      343746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343746
Ave neighs/atom = 85.936500
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 = 253.253096514726, Press = 8.98708809431051
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   -13896.962   -13896.962    -14026.68    -14026.68    250.94912    250.94912     47840.66     47840.66   -155.94487   -155.94487 
   11000    -13900.07    -13900.07   -14029.121   -14029.121    249.65847    249.65847    47811.119    47811.119    347.91443    347.91443 
Loop time of 74.7832 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.155 ns/day, 20.773 hours/ns, 13.372 timesteps/s
74.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.45      | 74.45      | 74.45      |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058976   | 0.058976   | 0.058976   |   0.0 |  0.08
Output  | 3.86e-05   | 3.86e-05   | 3.86e-05   |   0.0 |  0.00
Modify  | 0.25457    | 0.25457    | 0.25457    |   0.0 |  0.34
Other   |            | 0.01993    |            |       |  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:      343744.0 ave      343744 max      343744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343744
Ave neighs/atom = 85.936000
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 = 253.050301595122, Press = 3.7946446450774
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    -13900.07    -13900.07   -14029.121   -14029.121    249.65847    249.65847    47811.119    47811.119    347.91443    347.91443 
   12000   -13894.356   -13894.356   -14027.856   -14027.856    258.26502    258.26502    47817.165    47817.165    554.52101    554.52101 
Loop time of 76.8593 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.124 ns/day, 21.350 hours/ns, 13.011 timesteps/s
72.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.595     | 76.595     | 76.595     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03972    | 0.03972    | 0.03972    |   0.0 |  0.05
Output  | 3.75e-05   | 3.75e-05   | 3.75e-05   |   0.0 |  0.00
Modify  | 0.18153    | 0.18153    | 0.18153    |   0.0 |  0.24
Other   |            | 0.04335    |            |       |  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:      343792.0 ave      343792 max      343792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343792
Ave neighs/atom = 85.948000
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 = 253.121098528726, Press = 2.24812705415477
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   -13894.356   -13894.356   -14027.856   -14027.856    258.26502    258.26502    47817.165    47817.165    554.52101    554.52101 
   13000   -13899.102   -13899.102   -14029.904   -14029.904    253.04506    253.04506    47778.249    47778.249    1272.5849    1272.5849 
Loop time of 74.8063 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.155 ns/day, 20.780 hours/ns, 13.368 timesteps/s
74.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.552     | 74.552     | 74.552     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04199    | 0.04199    | 0.04199    |   0.0 |  0.06
Output  | 3.69e-05   | 3.69e-05   | 3.69e-05   |   0.0 |  0.00
Modify  | 0.19236    | 0.19236    | 0.19236    |   0.0 |  0.26
Other   |            | 0.01952    |            |       |  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:      343798.0 ave      343798 max      343798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343798
Ave neighs/atom = 85.949500
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 = 253.199205581714, Press = 1.40329627385251
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   -13899.102   -13899.102   -14029.904   -14029.904    253.04506    253.04506    47778.249    47778.249    1272.5849    1272.5849 
   14000   -13897.677   -13897.677   -14027.659   -14027.659    251.45843    251.45843    47769.827    47769.827    1708.2824    1708.2824 
Loop time of 73.1543 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.181 ns/day, 20.321 hours/ns, 13.670 timesteps/s
75.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.87      | 72.87      | 72.87      |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05911    | 0.05911    | 0.05911    |   0.0 |  0.08
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.20515    | 0.20515    | 0.20515    |   0.0 |  0.28
Other   |            | 0.02024    |            |       |  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:      343832.0 ave      343832 max      343832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343832
Ave neighs/atom = 85.958000
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 = 253.407279050056, Press = -0.956301191300316
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   -13897.677   -13897.677   -14027.659   -14027.659    251.45843    251.45843    47769.827    47769.827    1708.2824    1708.2824 
   15000    -13898.71    -13898.71   -14029.579   -14029.579    253.17396    253.17396    47774.296    47774.296    1492.6112    1492.6112 
Loop time of 75.6074 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.143 ns/day, 21.002 hours/ns, 13.226 timesteps/s
73.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.193     | 75.193     | 75.193     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059198   | 0.059198   | 0.059198   |   0.0 |  0.08
Output  | 3.92e-05   | 3.92e-05   | 3.92e-05   |   0.0 |  0.00
Modify  | 0.31582    | 0.31582    | 0.31582    |   0.0 |  0.42
Other   |            | 0.0397     |            |       |  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:      343890.0 ave      343890 max      343890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343890
Ave neighs/atom = 85.972500
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 = 253.362241523379, Press = -1.73356402502416
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 
   15000    -13898.71    -13898.71   -14029.579   -14029.579    253.17396    253.17396    47774.296    47774.296    1492.6112    1492.6112 
   16000   -13897.933   -13897.933   -14029.164   -14029.164    253.87439    253.87439    47801.381    47801.381     713.2325     713.2325 
Loop time of 76.1196 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.135 ns/day, 21.144 hours/ns, 13.137 timesteps/s
72.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.817     | 75.817     | 75.817     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058699   | 0.058699   | 0.058699   |   0.0 |  0.08
Output  | 3.43e-05   | 3.43e-05   | 3.43e-05   |   0.0 |  0.00
Modify  | 0.20377    | 0.20377    | 0.20377    |   0.0 |  0.27
Other   |            | 0.03989    |            |       |  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:      343754.0 ave      343754 max      343754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343754
Ave neighs/atom = 85.938500
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 = 253.356498572064, Press = -2.66241103963642
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 
   16000   -13897.933   -13897.933   -14029.164   -14029.164    253.87439    253.87439    47801.381    47801.381     713.2325     713.2325 
   17000   -13900.893   -13900.893   -14028.272   -14028.272    246.42511    246.42511     47820.88     47820.88    212.42989    212.42989 
Loop time of 72.0506 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.199 ns/day, 20.014 hours/ns, 13.879 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.766     | 71.766     | 71.766     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039187   | 0.039187   | 0.039187   |   0.0 |  0.05
Output  | 4.21e-05   | 4.21e-05   | 4.21e-05   |   0.0 |  0.00
Modify  | 0.20502    | 0.20502    | 0.20502    |   0.0 |  0.28
Other   |            | 0.04034    |            |       |  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:      343872.0 ave      343872 max      343872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343872
Ave neighs/atom = 85.968000
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 = 253.344667647199, Press = -1.4780340161672
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 
   17000   -13900.893   -13900.893   -14028.272   -14028.272    246.42511    246.42511     47820.88     47820.88    212.42989    212.42989 
   18000   -13898.745   -13898.745   -14029.014   -14029.014    252.01283    252.01283    47833.914    47833.914   -219.91157   -219.91157 
Loop time of 70.8623 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.219 ns/day, 19.684 hours/ns, 14.112 timesteps/s
78.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.555     | 70.555     | 70.555     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038891   | 0.038891   | 0.038891   |   0.0 |  0.05
Output  | 2.61e-05   | 2.61e-05   | 2.61e-05   |   0.0 |  0.00
Modify  | 0.22861    | 0.22861    | 0.22861    |   0.0 |  0.32
Other   |            | 0.03974    |            |       |  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:      343752.0 ave      343752 max      343752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343752
Ave neighs/atom = 85.938000
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 = 253.363730404457, Press = -0.484714161685048
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 
   18000   -13898.745   -13898.745   -14029.014   -14029.014    252.01283    252.01283    47833.914    47833.914   -219.91157   -219.91157 
   19000   -13893.649   -13893.649   -14023.979   -14023.979    252.13224    252.13224    47843.874    47843.874    74.200584    74.200584 
Loop time of 67.3304 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.283 ns/day, 18.703 hours/ns, 14.852 timesteps/s
82.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.067     | 67.067     | 67.067     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038781   | 0.038781   | 0.038781   |   0.0 |  0.06
Output  | 2.92e-05   | 2.92e-05   | 2.92e-05   |   0.0 |  0.00
Modify  | 0.20482    | 0.20482    | 0.20482    |   0.0 |  0.30
Other   |            | 0.01941    |            |       |  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:      343718.0 ave      343718 max      343718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343718
Ave neighs/atom = 85.929500
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
47826.7597166381

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0