# 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 3.5200000256299973*${_u_distance}
variable latticeconst_converted equal 3.5200000256299973*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52000002563
Lattice spacing in x,y,z = 3.5200000 3.5200000 3.5200000
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 (35.200000 35.200000 35.200000)
  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 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_EtesamiAsadi_2018_Ni__MO_937008984446_000
pair_coeff * * Ni
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.2089526979    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2089526979/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2089526979/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2089526979/(1*1*${_u_distance})
variable      V0_metal equal 43614.2089526979/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2089526979*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2089526979 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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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   -17669.144   -17669.144       -17800       -17800       253.15       253.15    43614.209    43614.209    3204.6318    3204.6318 
    1000     -17529.4     -17529.4   -17666.645   -17666.645    265.50944    265.50944     44096.09     44096.09     -2117.67     -2117.67 
Loop time of 87.369 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.989 ns/day, 24.269 hours/ns, 11.446 timesteps/s
75.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.036     | 87.036     | 87.036     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077543   | 0.077543   | 0.077543   |   0.0 |  0.09
Output  | 4.62e-05   | 4.62e-05   | 4.62e-05   |   0.0 |  0.00
Modify  | 0.2374     | 0.2374     | 0.2374     |   0.0 |  0.27
Other   |            | 0.0184     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      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) = 4.610 | 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     -17529.4     -17529.4   -17666.645   -17666.645    265.50944    265.50944     44096.09     44096.09     -2117.67     -2117.67 
    2000   -17537.959   -17537.959   -17668.238   -17668.238    252.03516    252.03516     44051.37     44051.37   -456.68405   -456.68405 
Loop time of 88.2783 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.979 ns/day, 24.522 hours/ns, 11.328 timesteps/s
79.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.004     | 88.004     | 88.004     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037436   | 0.037436   | 0.037436   |   0.0 |  0.04
Output  | 4.46e-05   | 4.46e-05   | 4.46e-05   |   0.0 |  0.00
Modify  | 0.21816    | 0.21816    | 0.21816    |   0.0 |  0.25
Other   |            | 0.01822    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314448.0 ave      314448 max      314448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314448
Ave neighs/atom = 78.612000
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   -17537.959   -17537.959   -17668.238   -17668.238    252.03516    252.03516     44051.37     44051.37   -456.68405   -456.68405 
    3000   -17537.258   -17537.258   -17668.724   -17668.724    254.32942    254.32942     44027.73     44027.73    587.64516    587.64516 
Loop time of 84.5363 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.022 ns/day, 23.482 hours/ns, 11.829 timesteps/s
82.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.235     | 84.235     | 84.235     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037084   | 0.037084   | 0.037084   |   0.0 |  0.04
Output  | 3.19e-05   | 3.19e-05   | 3.19e-05   |   0.0 |  0.00
Modify  | 0.24576    | 0.24576    | 0.24576    |   0.0 |  0.29
Other   |            | 0.01842    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314178.0 ave      314178 max      314178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314178
Ave neighs/atom = 78.544500
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   -17537.258   -17537.258   -17668.724   -17668.724    254.32942    254.32942     44027.73     44027.73    587.64516    587.64516 
    4000   -17534.894   -17534.894   -17665.677   -17665.677    253.00865    253.00865    44056.714    44056.714   -314.25788   -314.25788 
Loop time of 90.6226 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.953 ns/day, 25.173 hours/ns, 11.035 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.279     | 90.279     | 90.279     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058558   | 0.058558   | 0.058558   |   0.0 |  0.06
Output  | 4.06e-05   | 4.06e-05   | 4.06e-05   |   0.0 |  0.00
Modify  | 0.26586    | 0.26586    | 0.26586    |   0.0 |  0.29
Other   |            | 0.01871    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314384.0 ave      314384 max      314384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314384
Ave neighs/atom = 78.596000
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   -17534.894   -17534.894   -17665.677   -17665.677    253.00865    253.00865    44056.714    44056.714   -314.25788   -314.25788 
    5000   -17538.936   -17538.936   -17669.484   -17669.484    252.55489    252.55489    44035.906    44035.906     84.04819     84.04819 
Loop time of 91.1643 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.948 ns/day, 25.323 hours/ns, 10.969 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.897     | 90.897     | 90.897     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037526   | 0.037526   | 0.037526   |   0.0 |  0.04
Output  | 3.39e-05   | 3.39e-05   | 3.39e-05   |   0.0 |  0.00
Modify  | 0.21088    | 0.21088    | 0.21088    |   0.0 |  0.23
Other   |            | 0.01859    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314298.0 ave      314298 max      314298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314298
Ave neighs/atom = 78.574500
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 = 253.31032918271, Press = 127.146738957191
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   -17538.936   -17538.936   -17669.484   -17669.484    252.55489    252.55489    44035.906    44035.906     84.04819     84.04819 
    6000    -17533.54    -17533.54   -17666.615   -17666.615    257.44364    257.44364     44048.42     44048.42   -54.210439   -54.210439 
Loop time of 84.0999 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.027 ns/day, 23.361 hours/ns, 11.891 timesteps/s
83.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.842     | 83.842     | 83.842     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037695   | 0.037695   | 0.037695   |   0.0 |  0.04
Output  | 3.48e-05   | 3.48e-05   | 3.48e-05   |   0.0 |  0.00
Modify  | 0.18173    | 0.18173    | 0.18173    |   0.0 |  0.22
Other   |            | 0.03867    |            |       |  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:      314402.0 ave      314402 max      314402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314402
Ave neighs/atom = 78.600500
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 = 252.749595577578, Press = -34.5243945540244
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    -17533.54    -17533.54   -17666.615   -17666.615    257.44364    257.44364     44048.42     44048.42   -54.210439   -54.210439 
    7000   -17538.549   -17538.549   -17668.735   -17668.735    251.85293    251.85293    44074.894    44074.894   -1516.3127   -1516.3127 
Loop time of 89.7609 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.963 ns/day, 24.934 hours/ns, 11.141 timesteps/s
78.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.523     | 89.523     | 89.523     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038206   | 0.038206   | 0.038206   |   0.0 |  0.04
Output  | 2.75e-05   | 2.75e-05   | 2.75e-05   |   0.0 |  0.00
Modify  | 0.18098    | 0.18098    | 0.18098    |   0.0 |  0.20
Other   |            | 0.0185     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314446.0 ave      314446 max      314446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314446
Ave neighs/atom = 78.611500
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 = 252.963122060202, Press = 17.6209034172377
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   -17538.549   -17538.549   -17668.735   -17668.735    251.85293    251.85293    44074.894    44074.894   -1516.3127   -1516.3127 
    8000   -17526.811   -17526.811   -17661.816   -17661.816    261.17709    261.17709    44017.711    44017.711    1851.7609    1851.7609 
Loop time of 88.2966 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.979 ns/day, 24.527 hours/ns, 11.325 timesteps/s
79.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.032     | 88.032     | 88.032     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037219   | 0.037219   | 0.037219   |   0.0 |  0.04
Output  | 3.39e-05   | 3.39e-05   | 3.39e-05   |   0.0 |  0.00
Modify  | 0.20872    | 0.20872    | 0.20872    |   0.0 |  0.24
Other   |            | 0.01846    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314238.0 ave      314238 max      314238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314238
Ave neighs/atom = 78.559500
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 = 253.251513137845, Press = 0.227232746842865
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   -17526.811   -17526.811   -17661.816   -17661.816    261.17709    261.17709    44017.711    44017.711    1851.7609    1851.7609 
    9000   -17539.047   -17539.047   -17669.913   -17669.913     253.1691     253.1691    44090.246    44090.246   -2273.9392   -2273.9392 
Loop time of 89.0492 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.970 ns/day, 24.736 hours/ns, 11.230 timesteps/s
79.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.786     | 88.786     | 88.786     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038407   | 0.038407   | 0.038407   |   0.0 |  0.04
Output  | 3.14e-05   | 3.14e-05   | 3.14e-05   |   0.0 |  0.00
Modify  | 0.20409    | 0.20409    | 0.20409    |   0.0 |  0.23
Other   |            | 0.02033    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314482.0 ave      314482 max      314482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314482
Ave neighs/atom = 78.620500
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 = 253.407466995552, Press = -4.30079738115213
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   -17539.047   -17539.047   -17669.913   -17669.913     253.1691     253.1691    44090.246    44090.246   -2273.9392   -2273.9392 
   10000   -17537.675   -17537.675   -17667.043   -17667.043    250.27109    250.27109    44021.039    44021.039    867.80788    867.80788 
Loop time of 86.2258 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.002 ns/day, 23.952 hours/ns, 11.597 timesteps/s
81.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.975     | 85.975     | 85.975     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050899   | 0.050899   | 0.050899   |   0.0 |  0.06
Output  | 3.03e-05   | 3.03e-05   | 3.03e-05   |   0.0 |  0.00
Modify  | 0.18052    | 0.18052    | 0.18052    |   0.0 |  0.21
Other   |            | 0.01959    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314226.0 ave      314226 max      314226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314226
Ave neighs/atom = 78.556500
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 = 253.256160301979, Press = 10.3722394555149
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   -17537.675   -17537.675   -17667.043   -17667.043    250.27109    250.27109    44021.039    44021.039    867.80788    867.80788 
   11000   -17534.021   -17534.021   -17667.925   -17667.925    259.04685    259.04685    44035.534    44035.534    336.22309    336.22309 
Loop time of 88.1249 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.980 ns/day, 24.479 hours/ns, 11.348 timesteps/s
79.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.819     | 87.819     | 87.819     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059572   | 0.059572   | 0.059572   |   0.0 |  0.07
Output  | 2.51e-05   | 2.51e-05   | 2.51e-05   |   0.0 |  0.00
Modify  | 0.22736    | 0.22736    | 0.22736    |   0.0 |  0.26
Other   |            | 0.01871    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314420.0 ave      314420 max      314420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314420
Ave neighs/atom = 78.605000
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 = 252.98902450646, Press = -3.94429813902353
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   -17534.021   -17534.021   -17667.925   -17667.925    259.04685    259.04685    44035.534    44035.534    336.22309    336.22309 
   12000   -17539.254   -17539.254   -17667.757   -17667.757    248.59643    248.59643    44050.671    44050.671   -458.11473   -458.11473 
Loop time of 84.203 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.026 ns/day, 23.390 hours/ns, 11.876 timesteps/s
83.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.964     | 83.964     | 83.964     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037343   | 0.037343   | 0.037343   |   0.0 |  0.04
Output  | 3.22e-05   | 3.22e-05   | 3.22e-05   |   0.0 |  0.00
Modify  | 0.1826     | 0.1826     | 0.1826     |   0.0 |  0.22
Other   |            | 0.01874    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314372.0 ave      314372 max      314372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314372
Ave neighs/atom = 78.593000
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 = 252.966070078788, Press = 2.63510659379314
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   -17539.254   -17539.254   -17667.757   -17667.757    248.59643    248.59643    44050.671    44050.671   -458.11473   -458.11473 
   13000   -17535.832   -17535.832   -17668.519   -17668.519    256.69157    256.69157    44026.934    44026.934    595.72248    595.72248 
Loop time of 87.2151 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.991 ns/day, 24.226 hours/ns, 11.466 timesteps/s
80.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.918     | 86.918     | 86.918     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05729    | 0.05729    | 0.05729    |   0.0 |  0.07
Output  | 3.5e-05    | 3.5e-05    | 3.5e-05    |   0.0 |  0.00
Modify  | 0.22107    | 0.22107    | 0.22107    |   0.0 |  0.25
Other   |            | 0.01852    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314414.0 ave      314414 max      314414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314414
Ave neighs/atom = 78.603500
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 = 252.841134137459, Press = 1.91187963955335
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   -17535.832   -17535.832   -17668.519   -17668.519    256.69157    256.69157    44026.934    44026.934    595.72248    595.72248 
   14000   -17537.243   -17537.243   -17665.363   -17665.363    247.85689    247.85689    44050.092    44050.092   -194.68458   -194.68458 
Loop time of 85.0448 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.016 ns/day, 23.624 hours/ns, 11.759 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    | 84.789     | 84.789     | 84.789     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037126   | 0.037126   | 0.037126   |   0.0 |  0.04
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.20074    | 0.20074    | 0.20074    |   0.0 |  0.24
Other   |            | 0.01832    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314464.0 ave      314464 max      314464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314464
Ave neighs/atom = 78.616000
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 = 252.843308257991, Press = -1.37629178444608
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   -17537.243   -17537.243   -17665.363   -17665.363    247.85689    247.85689    44050.092    44050.092   -194.68458   -194.68458 
   15000   -17536.992   -17536.992   -17665.673   -17665.673     248.9424     248.9424    44029.978    44029.978    637.92296    637.92296 
Loop time of 85.2093 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.014 ns/day, 23.669 hours/ns, 11.736 timesteps/s
82.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.955     | 84.955     | 84.955     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06483    | 0.06483    | 0.06483    |   0.0 |  0.08
Output  | 2.69e-05   | 2.69e-05   | 2.69e-05   |   0.0 |  0.00
Modify  | 0.17079    | 0.17079    | 0.17079    |   0.0 |  0.20
Other   |            | 0.01837    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314486.0 ave      314486 max      314486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314486
Ave neighs/atom = 78.621500
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 = 252.858035767225, Press = 4.01227785469054
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   -17536.992   -17536.992   -17665.673   -17665.673     248.9424     248.9424    44029.978    44029.978    637.92296    637.92296 
   16000     -17537.6     -17537.6   -17669.235   -17669.235    254.65781    254.65781    44012.757    44012.757    1058.3273    1058.3273 
Loop time of 87.6377 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.986 ns/day, 24.344 hours/ns, 11.411 timesteps/s
80.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.401     | 87.401     | 87.401     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037518   | 0.037518   | 0.037518   |   0.0 |  0.04
Output  | 2.58e-05   | 2.58e-05   | 2.58e-05   |   0.0 |  0.00
Modify  | 0.18072    | 0.18072    | 0.18072    |   0.0 |  0.21
Other   |            | 0.01853    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314472.0 ave      314472 max      314472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314472
Ave neighs/atom = 78.618000
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 = 252.746384606644, Press = -4.45316011409504
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     -17537.6     -17537.6   -17669.235   -17669.235    254.65781    254.65781    44012.757    44012.757    1058.3273    1058.3273 
   17000   -17536.107   -17536.107   -17666.515   -17666.515    252.28435    252.28435    44090.557    44090.557   -1944.8911   -1944.8911 
Loop time of 86.8218 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.995 ns/day, 24.117 hours/ns, 11.518 timesteps/s
80.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.584     | 86.584     | 86.584     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038699   | 0.038699   | 0.038699   |   0.0 |  0.04
Output  | 3.09e-05   | 3.09e-05   | 3.09e-05   |   0.0 |  0.00
Modify  | 0.18049    | 0.18049    | 0.18049    |   0.0 |  0.21
Other   |            | 0.01835    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314488.0 ave      314488 max      314488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314488
Ave neighs/atom = 78.622000
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 = 252.704964180925, Press = 1.12814076128037
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   -17536.107   -17536.107   -17666.515   -17666.515    252.28435    252.28435    44090.557    44090.557   -1944.8911   -1944.8911 
   18000   -17536.921   -17536.921   -17666.852   -17666.852    251.36158    251.36158    44022.212    44022.212    856.61428    856.61428 
Loop time of 88.6108 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.975 ns/day, 24.614 hours/ns, 11.285 timesteps/s
79.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.315     | 88.315     | 88.315     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057226   | 0.057226   | 0.057226   |   0.0 |  0.06
Output  | 3.5e-05    | 3.5e-05    | 3.5e-05    |   0.0 |  0.00
Modify  | 0.22052    | 0.22052    | 0.22052    |   0.0 |  0.25
Other   |            | 0.01826    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314314.0 ave      314314 max      314314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314314
Ave neighs/atom = 78.578500
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 = 252.694723879347, Press = 1.94483435318933
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   -17536.921   -17536.921   -17666.852   -17666.852    251.36158    251.36158    44022.212    44022.212    856.61428    856.61428 
   19000   -17533.706   -17533.706   -17663.645   -17663.645    251.37628    251.37628    44032.072    44032.072    836.03379    836.03379 
Loop time of 86.1486 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.003 ns/day, 23.930 hours/ns, 11.608 timesteps/s
81.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.929     | 85.929     | 85.929     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037444   | 0.037444   | 0.037444   |   0.0 |  0.04
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.16423    | 0.16423    | 0.16423    |   0.0 |  0.19
Other   |            | 0.01828    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314466.0 ave      314466 max      314466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314466
Ave neighs/atom = 78.616500
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 = 252.781382990685, Press = -1.26322689192968
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 
   19000   -17533.706   -17533.706   -17663.645   -17663.645    251.37628    251.37628    44032.072    44032.072    836.03379    836.03379 
   20000   -17536.306   -17536.306   -17666.839   -17666.839    252.52345    252.52345    44075.614    44075.614   -1335.2438   -1335.2438 
Loop time of 86.0632 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.004 ns/day, 23.906 hours/ns, 11.619 timesteps/s
81.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.805     | 85.805     | 85.805     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051048   | 0.051048   | 0.051048   |   0.0 |  0.06
Output  | 3.37e-05   | 3.37e-05   | 3.37e-05   |   0.0 |  0.00
Modify  | 0.18874    | 0.18874    | 0.18874    |   0.0 |  0.22
Other   |            | 0.01834    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314412.0 ave      314412 max      314412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314412
Ave neighs/atom = 78.603000
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 = 252.830950236715, Press = 0.447850388574213
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 
   20000   -17536.306   -17536.306   -17666.839   -17666.839    252.52345    252.52345    44075.614    44075.614   -1335.2438   -1335.2438 
   21000   -17532.996   -17532.996   -17666.014   -17666.014    257.33287    257.33287    44006.611    44006.611    1749.9525    1749.9525 
Loop time of 89.0046 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.971 ns/day, 24.723 hours/ns, 11.235 timesteps/s
79.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.743     | 88.743     | 88.743     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037324   | 0.037324   | 0.037324   |   0.0 |  0.04
Output  | 5.77e-05   | 5.77e-05   | 5.77e-05   |   0.0 |  0.00
Modify  | 0.18522    | 0.18522    | 0.18522    |   0.0 |  0.21
Other   |            | 0.03869    |            |       |  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:      314310.0 ave      314310 max      314310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314310
Ave neighs/atom = 78.577500
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 = 252.93091859745, Press = 2.14521104746377
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 
   21000   -17532.996   -17532.996   -17666.014   -17666.014    257.33287    257.33287    44006.611    44006.611    1749.9525    1749.9525 
   22000   -17536.399   -17536.399   -17666.709   -17666.709     252.0942     252.0942    44062.378    44062.378   -759.70615   -759.70615 
Loop time of 88.2708 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.979 ns/day, 24.520 hours/ns, 11.329 timesteps/s
79.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.995     | 87.995     | 87.995     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041636   | 0.041636   | 0.041636   |   0.0 |  0.05
Output  | 3.41e-05   | 3.41e-05   | 3.41e-05   |   0.0 |  0.00
Modify  | 0.21543    | 0.21543    | 0.21543    |   0.0 |  0.24
Other   |            | 0.01858    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314460.0 ave      314460 max      314460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314460
Ave neighs/atom = 78.615000
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 = 252.934868786842, Press = -3.29445329213446
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 
   22000   -17536.399   -17536.399   -17666.709   -17666.709     252.0942     252.0942    44062.378    44062.378   -759.70615   -759.70615 
   23000   -17535.488   -17535.488   -17667.795   -17667.795    255.95767    255.95767    44068.037    44068.037   -1052.9555   -1052.9555 
Loop time of 82.539 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.047 ns/day, 22.927 hours/ns, 12.115 timesteps/s
84.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.283     | 82.283     | 82.283     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03724    | 0.03724    | 0.03724    |   0.0 |  0.05
Output  | 2.77e-05   | 2.77e-05   | 2.77e-05   |   0.0 |  0.00
Modify  | 0.18049    | 0.18049    | 0.18049    |   0.0 |  0.22
Other   |            | 0.03863    |            |       |  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:      314462.0 ave      314462 max      314462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314462
Ave neighs/atom = 78.615500
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 = 252.973896923524, Press = 2.13339994518073
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 
   23000   -17535.488   -17535.488   -17667.795   -17667.795    255.95767    255.95767    44068.037    44068.037   -1052.9555   -1052.9555 
   24000   -17533.542   -17533.542   -17668.833   -17668.833     261.7283     261.7283    44020.097    44020.097    860.75362    860.75362 
Loop time of 86.4345 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.000 ns/day, 24.010 hours/ns, 11.569 timesteps/s
81.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.157     | 86.157     | 86.157     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057906   | 0.057906   | 0.057906   |   0.0 |  0.07
Output  | 2.58e-05   | 2.58e-05   | 2.58e-05   |   0.0 |  0.00
Modify  | 0.16136    | 0.16136    | 0.16136    |   0.0 |  0.19
Other   |            | 0.05842    |            |       |  0.07

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:      314290.0 ave      314290 max      314290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314290
Ave neighs/atom = 78.572500
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
44043.1917763475

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0