# 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 3.5213917568326*${_u_distance}
variable latticeconst_converted equal 3.5213917568326*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.5213917568326
Lattice spacing in x,y,z = 3.5213918 3.5213918 3.5213918
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 (35.213918 35.213918 35.213918)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.031 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_KavousiNovakBaskes_2019_NiTi__MO_050461957184_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 43665.9617288553    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9617288553/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9617288553/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9617288553/(1*1*${_u_distance})
variable      V0_metal equal 43665.9617288553/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43665.9617288553*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43665.9617288553 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17638.129   -17638.129       -17800       -17800       313.15       313.15    43665.962    43665.962    3959.5135    3959.5135 
    1000   -17464.228   -17464.228   -17640.435   -17640.435    340.88397    340.88397    44150.156    44150.156    309.49851    309.49851 
Loop time of 96.4207 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.896 ns/day, 26.784 hours/ns, 10.371 timesteps/s
80.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.076     | 96.076     | 96.076     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037607   | 0.037607   | 0.037607   |   0.0 |  0.04
Output  | 4.7e-05    | 4.7e-05    | 4.7e-05    |   0.0 |  0.00
Modify  | 0.28583    | 0.28583    | 0.28583    |   0.0 |  0.30
Other   |            | 0.02127    |            |       |  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:      536000.0 ave      536000 max      536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17464.228   -17464.228   -17640.435   -17640.435    340.88397    340.88397    44150.156    44150.156    309.49851    309.49851 
    2000   -17475.935   -17475.935   -17633.677   -17633.677    305.16318    305.16318    44154.983    44154.983    394.56024    394.56024 
Loop time of 94.2566 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.917 ns/day, 26.182 hours/ns, 10.609 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    | 94.04      | 94.04      | 94.04      |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039031   | 0.039031   | 0.039031   |   0.0 |  0.04
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.15933    | 0.15933    | 0.15933    |   0.0 |  0.17
Other   |            | 0.01808    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6181.00 ave        6181 max        6181 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:      541398.0 ave      541398 max      541398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541398
Ave neighs/atom = 135.34950
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) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17475.935   -17475.935   -17633.677   -17633.677    305.16318    305.16318    44154.983    44154.983    394.56024    394.56024 
    3000   -17473.524   -17473.524     -17636.5     -17636.5    315.28909    315.28909    44173.839    44173.839   -448.19726   -448.19726 
Loop time of 92.7826 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.931 ns/day, 25.773 hours/ns, 10.778 timesteps/s
84.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.55      | 92.55      | 92.55      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038681   | 0.038681   | 0.038681   |   0.0 |  0.04
Output  | 4.55e-05   | 4.55e-05   | 4.55e-05   |   0.0 |  0.00
Modify  | 0.17556    | 0.17556    | 0.17556    |   0.0 |  0.19
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:        6153.00 ave        6153 max        6153 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:      541252.0 ave      541252 max      541252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541252
Ave neighs/atom = 135.31300
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) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17473.524   -17473.524     -17636.5     -17636.5    315.28909    315.28909    44173.839    44173.839   -448.19726   -448.19726 
    4000    -17472.41    -17472.41   -17630.046   -17630.046    304.95707    304.95707    44189.591    44189.591   -500.22285   -500.22285 
Loop time of 103.753 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.833 ns/day, 28.820 hours/ns, 9.638 timesteps/s
76.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.45     | 103.45     | 103.45     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069635   | 0.069635   | 0.069635   |   0.0 |  0.07
Output  | 4.46e-05   | 4.46e-05   | 4.46e-05   |   0.0 |  0.00
Modify  | 0.19925    | 0.19925    | 0.19925    |   0.0 |  0.19
Other   |            | 0.03846    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6150.00 ave        6150 max        6150 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:      541216.0 ave      541216 max      541216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541216
Ave neighs/atom = 135.30400
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) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -17472.41    -17472.41   -17630.046   -17630.046    304.95707    304.95707    44189.591    44189.591   -500.22285   -500.22285 
    5000   -17476.573   -17476.573   -17635.708   -17635.708    307.85833    307.85833    44194.052    44194.052   -1283.9074   -1283.9074 
Loop time of 96.6003 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.894 ns/day, 26.833 hours/ns, 10.352 timesteps/s
81.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.386     | 96.386     | 96.386     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039577   | 0.039577   | 0.039577   |   0.0 |  0.04
Output  | 2.78e-05   | 2.78e-05   | 2.78e-05   |   0.0 |  0.00
Modify  | 0.15641    | 0.15641    | 0.15641    |   0.0 |  0.16
Other   |            | 0.01824    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6178.00 ave        6178 max        6178 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:      541374.0 ave      541374 max      541374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541374
Ave neighs/atom = 135.34350
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 = 314.000755204715, Press = 233.479466804905
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17476.573   -17476.573   -17635.708   -17635.708    307.85833    307.85833    44194.052    44194.052   -1283.9074   -1283.9074 
    6000   -17471.494   -17471.494   -17635.112   -17635.112    316.53022    316.53022    44203.042    44203.042   -1461.4204   -1461.4204 
Loop time of 92.6488 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.933 ns/day, 25.736 hours/ns, 10.793 timesteps/s
84.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.354     | 92.354     | 92.354     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075866   | 0.075866   | 0.075866   |   0.0 |  0.08
Output  | 2.78e-05   | 2.78e-05   | 2.78e-05   |   0.0 |  0.00
Modify  | 0.20073    | 0.20073    | 0.20073    |   0.0 |  0.22
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:        6119.00 ave        6119 max        6119 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:      541218.0 ave      541218 max      541218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541218
Ave neighs/atom = 135.30450
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 = 312.837862872532, Press = 40.5407370320988
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17471.494   -17471.494   -17635.112   -17635.112    316.53022    316.53022    44203.042    44203.042   -1461.4204   -1461.4204 
    7000   -17477.309   -17477.309   -17636.422   -17636.422    307.81604    307.81604    44169.366    44169.366      -377.48      -377.48 
Loop time of 96.694 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.894 ns/day, 26.859 hours/ns, 10.342 timesteps/s
81.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.407     | 96.407     | 96.407     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03873    | 0.03873    | 0.03873    |   0.0 |  0.04
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.20722    | 0.20722    | 0.20722    |   0.0 |  0.21
Other   |            | 0.04082    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6128.00 ave        6128 max        6128 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:      541086.0 ave      541086 max      541086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541086
Ave neighs/atom = 135.27150
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 = 313.103788076095, Press = 42.3102336984164
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17477.309   -17477.309   -17636.422   -17636.422    307.81604    307.81604    44169.366    44169.366      -377.48      -377.48 
    8000   -17473.665   -17473.665   -17636.572   -17636.572    315.15513    315.15513    44141.567    44141.567    900.08808    900.08808 
Loop time of 100.439 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.860 ns/day, 27.900 hours/ns, 9.956 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.12     | 100.12     | 100.12     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039835   | 0.039835   | 0.039835   |   0.0 |  0.04
Output  | 6.25e-05   | 6.25e-05   | 6.25e-05   |   0.0 |  0.00
Modify  | 0.25957    | 0.25957    | 0.25957    |   0.0 |  0.26
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:        6141.00 ave        6141 max        6141 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:      541224.0 ave      541224 max      541224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541224
Ave neighs/atom = 135.30600
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 = 312.872015421021, Press = 30.8561133767711
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17473.665   -17473.665   -17636.572   -17636.572    315.15513    315.15513    44141.567    44141.567    900.08808    900.08808 
    9000   -17474.936   -17474.936   -17638.883   -17638.883    317.16682    317.16682    44135.717    44135.717    1013.6895    1013.6895 
Loop time of 98.8228 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.874 ns/day, 27.451 hours/ns, 10.119 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    | 98.543     | 98.543     | 98.543     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059528   | 0.059528   | 0.059528   |   0.0 |  0.06
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.18164    | 0.18164    | 0.18164    |   0.0 |  0.18
Other   |            | 0.03841    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6233.00 ave        6233 max        6233 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:      541264.0 ave      541264 max      541264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541264
Ave neighs/atom = 135.31600
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 = 312.751422304917, Press = 12.1430636106642
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17474.936   -17474.936   -17638.883   -17638.883    317.16682    317.16682    44135.717    44135.717    1013.6895    1013.6895 
   10000   -17474.413   -17474.413   -17635.185   -17635.185    311.02432    311.02432    44136.984    44136.984    1160.8677    1160.8677 
Loop time of 100.744 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.858 ns/day, 27.985 hours/ns, 9.926 timesteps/s
78.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.53     | 100.53     | 100.53     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038908   | 0.038908   | 0.038908   |   0.0 |  0.04
Output  | 3.15e-05   | 3.15e-05   | 3.15e-05   |   0.0 |  0.00
Modify  | 0.16122    | 0.16122    | 0.16122    |   0.0 |  0.16
Other   |            | 0.01838    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6140.00 ave        6140 max        6140 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:      541342.0 ave      541342 max      541342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541342
Ave neighs/atom = 135.33550
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 = 312.798182602479, Press = 6.36499993266118
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17474.413   -17474.413   -17635.185   -17635.185    311.02432    311.02432    44136.984    44136.984    1160.8677    1160.8677 
   11000   -17478.031   -17478.031   -17637.368   -17637.368    308.24824    308.24824    44131.935    44131.935    1092.4827    1092.4827 
Loop time of 98.0355 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.881 ns/day, 27.232 hours/ns, 10.200 timesteps/s
80.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.795     | 97.795     | 97.795     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039965   | 0.039965   | 0.039965   |   0.0 |  0.04
Output  | 2.81e-05   | 2.81e-05   | 2.81e-05   |   0.0 |  0.00
Modify  | 0.18167    | 0.18167    | 0.18167    |   0.0 |  0.19
Other   |            | 0.01843    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6229.00 ave        6229 max        6229 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:      541482.0 ave      541482 max      541482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541482
Ave neighs/atom = 135.37050
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 = 312.822531519652, Press = 1.08605292871299
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17478.031   -17478.031   -17637.368   -17637.368    308.24824    308.24824    44131.935    44131.935    1092.4827    1092.4827 
   12000     -17476.2     -17476.2   -17636.659   -17636.659    310.41981    310.41981    44156.804    44156.804    231.74544    231.74544 
Loop time of 96.5457 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.895 ns/day, 26.818 hours/ns, 10.358 timesteps/s
81.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.249     | 96.249     | 96.249     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058674   | 0.058674   | 0.058674   |   0.0 |  0.06
Output  | 2.83e-05   | 2.83e-05   | 2.83e-05   |   0.0 |  0.00
Modify  | 0.21978    | 0.21978    | 0.21978    |   0.0 |  0.23
Other   |            | 0.01803    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6142.00 ave        6142 max        6142 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:      541390.0 ave      541390 max      541390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541390
Ave neighs/atom = 135.34750
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 = 312.77518513629, Press = -5.41470155617241
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000     -17476.2     -17476.2   -17636.659   -17636.659    310.41981    310.41981    44156.804    44156.804    231.74544    231.74544 
   13000   -17478.418   -17478.418   -17636.195   -17636.195    305.23036    305.23036    44239.691    44239.691   -3266.1993   -3266.1993 
Loop time of 99.5301 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.868 ns/day, 27.647 hours/ns, 10.047 timesteps/s
79.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.208     | 99.208     | 99.208     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064816   | 0.064816   | 0.064816   |   0.0 |  0.07
Output  | 2.81e-05   | 2.81e-05   | 2.81e-05   |   0.0 |  0.00
Modify  | 0.23883    | 0.23883    | 0.23883    |   0.0 |  0.24
Other   |            | 0.01823    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6195.00 ave        6195 max        6195 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:      541224.0 ave      541224 max      541224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541224
Ave neighs/atom = 135.30600
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 = 312.801682088042, Press = -12.4429169231512
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17478.418   -17478.418   -17636.195   -17636.195    305.23036    305.23036    44239.691    44239.691   -3266.1993   -3266.1993 
   14000   -17469.724   -17469.724   -17630.187   -17630.187    310.42552    310.42552    44224.325    44224.325   -1886.1049   -1886.1049 
Loop time of 98.8905 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.874 ns/day, 27.470 hours/ns, 10.112 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    | 98.602     | 98.602     | 98.602     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058825   | 0.058825   | 0.058825   |   0.0 |  0.06
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.21122    | 0.21122    | 0.21122    |   0.0 |  0.21
Other   |            | 0.01888    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6125.00 ave        6125 max        6125 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:      541010.0 ave      541010 max      541010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541010
Ave neighs/atom = 135.25250
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 = 312.725313692291, Press = 0.614282605513253
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17469.724   -17469.724   -17630.187   -17630.187    310.42552    310.42552    44224.325    44224.325   -1886.1049   -1886.1049 
   15000    -17474.48    -17474.48   -17633.633   -17633.633    307.89109    307.89109    44205.352    44205.352   -1462.6611   -1462.6611 
Loop time of 95.3712 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.906 ns/day, 26.492 hours/ns, 10.485 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    | 95.117     | 95.117     | 95.117     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039046   | 0.039046   | 0.039046   |   0.0 |  0.04
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.19672    | 0.19672    | 0.19672    |   0.0 |  0.21
Other   |            | 0.01856    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6155.00 ave        6155 max        6155 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:      541096.0 ave      541096 max      541096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541096
Ave neighs/atom = 135.27400
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 = 312.728077713103, Press = 3.62766586564264
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -17474.48    -17474.48   -17633.633   -17633.633    307.89109    307.89109    44205.352    44205.352   -1462.6611   -1462.6611 
   16000    -17474.42    -17474.42   -17635.038   -17635.038    310.72516    310.72516    44175.921    44175.921   -404.02326   -404.02326 
Loop time of 95.2138 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.907 ns/day, 26.448 hours/ns, 10.503 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    | 94.916     | 94.916     | 94.916     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039049   | 0.039049   | 0.039049   |   0.0 |  0.04
Output  | 3.42e-05   | 3.42e-05   | 3.42e-05   |   0.0 |  0.00
Modify  | 0.24011    | 0.24011    | 0.24011    |   0.0 |  0.25
Other   |            | 0.01815    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6182.00 ave        6182 max        6182 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:      541080.0 ave      541080 max      541080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541080
Ave neighs/atom = 135.27000
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 = 312.853097564675, Press = 4.57429947628564
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -17474.42    -17474.42   -17635.038   -17635.038    310.72516    310.72516    44175.921    44175.921   -404.02326   -404.02326 
   17000   -17477.447   -17477.447   -17635.837   -17635.837    306.41589    306.41589    44155.193    44155.193    345.13042    345.13042 
Loop time of 96.4079 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.896 ns/day, 26.780 hours/ns, 10.373 timesteps/s
81.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.107     | 96.107     | 96.107     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042046   | 0.042046   | 0.042046   |   0.0 |  0.04
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.24063    | 0.24063    | 0.24063    |   0.0 |  0.25
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:        6217.00 ave        6217 max        6217 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:      541258.0 ave      541258 max      541258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541258
Ave neighs/atom = 135.31450
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 = 312.821403950717, Press = 4.82342057799455
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17477.447   -17477.447   -17635.837   -17635.837    306.41589    306.41589    44155.193    44155.193    345.13042    345.13042 
   18000   -17479.896   -17479.896   -17638.765   -17638.765    307.34357    307.34357    44117.732    44117.732    1617.5315    1617.5315 
Loop time of 99.6165 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.867 ns/day, 27.671 hours/ns, 10.038 timesteps/s
78.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.258     | 99.258     | 99.258     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039881   | 0.039881   | 0.039881   |   0.0 |  0.04
Output  | 3.85e-05   | 3.85e-05   | 3.85e-05   |   0.0 |  0.00
Modify  | 0.28061    | 0.28061    | 0.28061    |   0.0 |  0.28
Other   |            | 0.03843    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6183.00 ave        6183 max        6183 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:      541310.0 ave      541310 max      541310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541310
Ave neighs/atom = 135.32750
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 = 312.840859464615, Press = 5.98778381042269
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17479.896   -17479.896   -17638.765   -17638.765    307.34357    307.34357    44117.732    44117.732    1617.5315    1617.5315 
   19000   -17473.479   -17473.479   -17635.649   -17635.649    313.72886    313.72886    44096.569    44096.569    2853.4859    2853.4859 
Loop time of 95.7008 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.903 ns/day, 26.584 hours/ns, 10.449 timesteps/s
82.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.461     | 95.461     | 95.461     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040448   | 0.040448   | 0.040448   |   0.0 |  0.04
Output  | 3.46e-05   | 3.46e-05   | 3.46e-05   |   0.0 |  0.00
Modify  | 0.18122    | 0.18122    | 0.18122    |   0.0 |  0.19
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:        6237.00 ave        6237 max        6237 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:      541330.0 ave      541330 max      541330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541330
Ave neighs/atom = 135.33250
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 = 312.730078965437, Press = 3.95480879865389
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17473.479   -17473.479   -17635.649   -17635.649    313.72886    313.72886    44096.569    44096.569    2853.4859    2853.4859 
   20000   -17480.464   -17480.464   -17638.112   -17638.112    304.98171    304.98171    44106.125    44106.125    2123.3575    2123.3575 
Loop time of 98.2768 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.879 ns/day, 27.299 hours/ns, 10.175 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    | 97.936     | 97.936     | 97.936     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043928   | 0.043928   | 0.043928   |   0.0 |  0.04
Output  | 3.45e-05   | 3.45e-05   | 3.45e-05   |   0.0 |  0.00
Modify  | 0.27806    | 0.27806    | 0.27806    |   0.0 |  0.28
Other   |            | 0.01884    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6202.00 ave        6202 max        6202 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:      541730.0 ave      541730 max      541730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541730
Ave neighs/atom = 135.43250
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 = 312.681413713124, Press = 1.04625025388565
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17480.464   -17480.464   -17638.112   -17638.112    304.98171    304.98171    44106.125    44106.125    2123.3575    2123.3575 
   21000   -17471.529   -17471.529   -17635.934   -17635.934    318.05323    318.05323    44146.002    44146.002    798.32344    798.32344 
Loop time of 97.9277 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.882 ns/day, 27.202 hours/ns, 10.212 timesteps/s
80.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.662     | 97.662     | 97.662     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059675   | 0.059675   | 0.059675   |   0.0 |  0.06
Output  | 5.73e-05   | 5.73e-05   | 5.73e-05   |   0.0 |  0.00
Modify  | 0.18743    | 0.18743    | 0.18743    |   0.0 |  0.19
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:        6199.00 ave        6199 max        6199 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:      541492.0 ave      541492 max      541492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541492
Ave neighs/atom = 135.37300
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 = 312.636821885879, Press = -0.361375934162004
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17471.529   -17471.529   -17635.934   -17635.934    318.05323    318.05323    44146.002    44146.002    798.32344    798.32344 
   22000   -17470.206   -17470.206   -17631.322   -17631.322    311.69003    311.69003    44176.952    44176.952   -102.82563   -102.82563 
Loop time of 96.4751 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.896 ns/day, 26.799 hours/ns, 10.365 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    | 96.258     | 96.258     | 96.258     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038682   | 0.038682   | 0.038682   |   0.0 |  0.04
Output  | 2.7e-05    | 2.7e-05    | 2.7e-05    |   0.0 |  0.00
Modify  | 0.1603     | 0.1603     | 0.1603     |   0.0 |  0.17
Other   |            | 0.01811    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6153.00 ave        6153 max        6153 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:      541458.0 ave      541458 max      541458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541458
Ave neighs/atom = 135.36450
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 = 312.689916532161, Press = -0.892180360871168
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17470.206   -17470.206   -17631.322   -17631.322    311.69003    311.69003    44176.952    44176.952   -102.82563   -102.82563 
   23000   -17475.536   -17475.536   -17635.198   -17635.198    308.87758    308.87758    44186.495    44186.495   -873.64662   -873.64662 
Loop time of 99.0477 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.872 ns/day, 27.513 hours/ns, 10.096 timesteps/s
78.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.787     | 98.787     | 98.787     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039356   | 0.039356   | 0.039356   |   0.0 |  0.04
Output  | 3.43e-05   | 3.43e-05   | 3.43e-05   |   0.0 |  0.00
Modify  | 0.20235    | 0.20235    | 0.20235    |   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:        6163.00 ave        6163 max        6163 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:      541402.0 ave      541402 max      541402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541402
Ave neighs/atom = 135.35050
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 = 312.830051051642, Press = -0.237578751391162
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17475.536   -17475.536   -17635.198   -17635.198    308.87758    308.87758    44186.495    44186.495   -873.64662   -873.64662 
   24000   -17469.562   -17469.562   -17633.015   -17633.015    316.21051    316.21051    44212.693    44212.693    -1619.762    -1619.762 
Loop time of 99.3372 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.870 ns/day, 27.594 hours/ns, 10.067 timesteps/s
79.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.067     | 99.067     | 99.067     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040591   | 0.040591   | 0.040591   |   0.0 |  0.04
Output  | 3.45e-05   | 3.45e-05   | 3.45e-05   |   0.0 |  0.00
Modify  | 0.21141    | 0.21141    | 0.21141    |   0.0 |  0.21
Other   |            | 0.0182     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6149.00 ave        6149 max        6149 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:      541166.0 ave      541166 max      541166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541166
Ave neighs/atom = 135.29150
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 = 312.910673996765, Press = 0.716358966353837
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17469.562   -17469.562   -17633.015   -17633.015    316.21051    316.21051    44212.693    44212.693    -1619.762    -1619.762 
   25000   -17475.996   -17475.996   -17636.374   -17636.374    310.26183    310.26183     44222.01     44222.01   -2411.7656   -2411.7656 
Loop time of 95.3729 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.906 ns/day, 26.492 hours/ns, 10.485 timesteps/s
82.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.062     | 95.062     | 95.062     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049115   | 0.049115   | 0.049115   |   0.0 |  0.05
Output  | 3.3e-05    | 3.3e-05    | 3.3e-05    |   0.0 |  0.00
Modify  | 0.24318    | 0.24318    | 0.24318    |   0.0 |  0.25
Other   |            | 0.01824    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6135.00 ave        6135 max        6135 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:      541256.0 ave      541256 max      541256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541256
Ave neighs/atom = 135.31400
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 = 312.999565240316, Press = 2.48911911338155
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17475.996   -17475.996   -17636.374   -17636.374    310.26183    310.26183     44222.01     44222.01   -2411.7656   -2411.7656 
   26000   -17470.942   -17470.942   -17635.854   -17635.854    319.03311    319.03311    44210.371    44210.371   -1701.7292   -1701.7292 
Loop time of 97.9135 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.882 ns/day, 27.198 hours/ns, 10.213 timesteps/s
80.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.643     | 97.643     | 97.643     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039542   | 0.039542   | 0.039542   |   0.0 |  0.04
Output  | 2.83e-05   | 2.83e-05   | 2.83e-05   |   0.0 |  0.00
Modify  | 0.18228    | 0.18228    | 0.18228    |   0.0 |  0.19
Other   |            | 0.0482     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6152.00 ave        6152 max        6152 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:      541056.0 ave      541056 max      541056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541056
Ave neighs/atom = 135.26400
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 = 313.08893312718, Press = 5.50157770288546
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17470.942   -17470.942   -17635.854   -17635.854    319.03311    319.03311    44210.371    44210.371   -1701.7292   -1701.7292 
   27000   -17468.517   -17468.517   -17632.333   -17632.333     316.9137     316.9137    44167.805    44167.805    310.56319    310.56319 
Loop time of 95.5923 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.904 ns/day, 26.553 hours/ns, 10.461 timesteps/s
81.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.349     | 95.349     | 95.349     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058483   | 0.058483   | 0.058483   |   0.0 |  0.06
Output  | 3.45e-05   | 3.45e-05   | 3.45e-05   |   0.0 |  0.00
Modify  | 0.16677    | 0.16677    | 0.16677    |   0.0 |  0.17
Other   |            | 0.01811    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6113.00 ave        6113 max        6113 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:      541092.0 ave      541092 max      541092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541092
Ave neighs/atom = 135.27300
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 = 313.099600495517, Press = 4.04227892092618
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17468.517   -17468.517   -17632.333   -17632.333     316.9137     316.9137    44167.805    44167.805    310.56319    310.56319 
   28000    -17475.09    -17475.09   -17636.914   -17636.914    313.06031    313.06031    44141.096    44141.096    915.18231    915.18231 
Loop time of 98.4277 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.878 ns/day, 27.341 hours/ns, 10.160 timesteps/s
79.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.18      | 98.18      | 98.18      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039272   | 0.039272   | 0.039272   |   0.0 |  0.04
Output  | 3.45e-05   | 3.45e-05   | 3.45e-05   |   0.0 |  0.00
Modify  | 0.19058    | 0.19058    | 0.19058    |   0.0 |  0.19
Other   |            | 0.01833    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6207.00 ave        6207 max        6207 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:      541250.0 ave      541250 max      541250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541250
Ave neighs/atom = 135.31250
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 = 313.177213993766, Press = 2.31815828096131
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -17475.09    -17475.09   -17636.914   -17636.914    313.06031    313.06031    44141.096    44141.096    915.18231    915.18231 
   29000   -17475.914   -17475.914   -17635.857   -17635.857    309.42061    309.42061    44133.078    44133.078    1273.5947    1273.5947 
Loop time of 94.5222 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.914 ns/day, 26.256 hours/ns, 10.580 timesteps/s
83.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.255     | 94.255     | 94.255     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039006   | 0.039006   | 0.039006   |   0.0 |  0.04
Output  | 5.36e-05   | 5.36e-05   | 5.36e-05   |   0.0 |  0.00
Modify  | 0.21034    | 0.21034    | 0.21034    |   0.0 |  0.22
Other   |            | 0.0181     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6181.00 ave        6181 max        6181 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:      541280.0 ave      541280 max      541280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541280
Ave neighs/atom = 135.32000
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 = 313.228371262601, Press = 1.34311299399467
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17475.914   -17475.914   -17635.857   -17635.857    309.42061    309.42061    44133.078    44133.078    1273.5947    1273.5947 
   30000   -17473.304   -17473.304    -17635.93    -17635.93     314.6115     314.6115     44126.86     44126.86    1653.2442    1653.2442 
Loop time of 88.157 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.980 ns/day, 24.488 hours/ns, 11.343 timesteps/s
89.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.939     | 87.939     | 87.939     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039298   | 0.039298   | 0.039298   |   0.0 |  0.04
Output  | 2.78e-05   | 2.78e-05   | 2.78e-05   |   0.0 |  0.00
Modify  | 0.1608     | 0.1608     | 0.1608     |   0.0 |  0.18
Other   |            | 0.01819    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6212.00 ave        6212 max        6212 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:      541428.0 ave      541428 max      541428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541428
Ave neighs/atom = 135.35700
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
44165.1882313562

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0