# 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 4.044650822877884*${_u_distance}
variable latticeconst_converted equal 4.044650822877884*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04465082287788
Lattice spacing in x,y,z = 4.0446508 4.0446508 4.0446508
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 (40.446508 40.446508 40.446508)
  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 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

kim_interactions Al
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_000
pair_coeff * * Al
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66167.2528701086    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2528701086/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2528701086/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2528701086/(1*1*${_u_distance})
variable      V0_metal equal 66167.2528701086/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66167.2528701086*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66167.2528701086 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 12 12 12
  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) = 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   -13298.806   -13298.806       -13440       -13440       273.15       273.15    66167.253    66167.253    2279.2357    2279.2357 
    1000   -13142.643   -13142.643   -13293.567   -13293.567    291.97237    291.97237    67223.723    67223.723    796.51666    796.51666 
Loop time of 107.755 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.802 ns/day, 29.932 hours/ns, 9.280 timesteps/s
73.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.44     | 107.44     | 107.44     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05884    | 0.05884    | 0.05884    |   0.0 |  0.05
Output  | 4.33e-05   | 4.33e-05   | 4.33e-05   |   0.0 |  0.00
Modify  | 0.24199    | 0.24199    | 0.24199    |   0.0 |  0.22
Other   |            | 0.01849    |            |       |  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   -13142.643   -13142.643   -13293.567   -13293.567    291.97237    291.97237    67223.723    67223.723    796.51666    796.51666 
    2000   -13158.024   -13158.024   -13294.654   -13294.654     264.3213     264.3213    67217.302    67217.302     548.5469     548.5469 
Loop time of 106.271 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.813 ns/day, 29.520 hours/ns, 9.410 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    | 105.99     | 105.99     | 105.99     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038361   | 0.038361   | 0.038361   |   0.0 |  0.04
Output  | 4.78e-05   | 4.78e-05   | 4.78e-05   |   0.0 |  0.00
Modify  | 0.22814    | 0.22814    | 0.22814    |   0.0 |  0.21
Other   |            | 0.01866    |            |       |  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:      323510.0 ave      323510 max      323510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323510
Ave neighs/atom = 80.877500
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   -13158.024   -13158.024   -13294.654   -13294.654     264.3213     264.3213    67217.302    67217.302     548.5469     548.5469 
    3000   -13148.569   -13148.569   -13286.727   -13286.727    267.27541    267.27541    67264.825    67264.825    485.79871    485.79871 
Loop time of 102.766 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.841 ns/day, 28.546 hours/ns, 9.731 timesteps/s
81.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.43     | 102.43     | 102.43     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11355    | 0.11355    | 0.11355    |   0.0 |  0.11
Output  | 4.74e-05   | 4.74e-05   | 4.74e-05   |   0.0 |  0.00
Modify  | 0.17768    | 0.17768    | 0.17768    |   0.0 |  0.17
Other   |            | 0.04849    |            |       |  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:      323620.0 ave      323620 max      323620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323620
Ave neighs/atom = 80.905000
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   -13148.569   -13148.569   -13286.727   -13286.727    267.27541    267.27541    67264.825    67264.825    485.79871    485.79871 
    4000    -13155.15    -13155.15   -13294.921   -13294.921    270.39709    270.39709    67251.479    67251.479    124.87675    124.87675 
Loop time of 105.777 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.817 ns/day, 29.382 hours/ns, 9.454 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    | 105.53     | 105.53     | 105.53     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038132   | 0.038132   | 0.038132   |   0.0 |  0.04
Output  | 4.85e-05   | 4.85e-05   | 4.85e-05   |   0.0 |  0.00
Modify  | 0.1859     | 0.1859     | 0.1859     |   0.0 |  0.18
Other   |            | 0.01854    |            |       |  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:      323480.0 ave      323480 max      323480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323480
Ave neighs/atom = 80.870000
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    -13155.15    -13155.15   -13294.921   -13294.921    270.39709    270.39709    67251.479    67251.479    124.87675    124.87675 
    5000     -13152.5     -13152.5   -13293.216   -13293.216    272.22618    272.22618    67249.256    67249.256    307.60016    307.60016 
Loop time of 110.46 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.782 ns/day, 30.683 hours/ns, 9.053 timesteps/s
76.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.18     | 110.18     | 110.18     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039465   | 0.039465   | 0.039465   |   0.0 |  0.04
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.21932    | 0.21932    | 0.21932    |   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:      323308.0 ave      323308 max      323308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323308
Ave neighs/atom = 80.827000
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 = 274.980909931614, Press = 252.62108330982
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     -13152.5     -13152.5   -13293.216   -13293.216    272.22618    272.22618    67249.256    67249.256    307.60016    307.60016 
    6000   -13150.846   -13150.846   -13290.927   -13290.927    270.99449    270.99449    67245.185    67245.185    512.89628    512.89628 
Loop time of 105.734 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.817 ns/day, 29.370 hours/ns, 9.458 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    | 105.43     | 105.43     | 105.43     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058441   | 0.058441   | 0.058441   |   0.0 |  0.06
Output  | 2.9e-05    | 2.9e-05    | 2.9e-05    |   0.0 |  0.00
Modify  | 0.22233    | 0.22233    | 0.22233    |   0.0 |  0.21
Other   |            | 0.01831    |            |       |  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:      323684.0 ave      323684 max      323684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323684
Ave neighs/atom = 80.921000
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 = 272.680665166356, Press = 41.109362212751
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   -13150.846   -13150.846   -13290.927   -13290.927    270.99449    270.99449    67245.185    67245.185    512.89628    512.89628 
    7000   -13154.276   -13154.276   -13293.203   -13293.203    268.76433    268.76433    67254.082    67254.082    153.95151    153.95151 
Loop time of 105.591 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.818 ns/day, 29.331 hours/ns, 9.471 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    | 105.31     | 105.31     | 105.31     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0377     | 0.0377     | 0.0377     |   0.0 |  0.04
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.20271    | 0.20271    | 0.20271    |   0.0 |  0.19
Other   |            | 0.03852    |            |       |  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:      323410.0 ave      323410 max      323410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323410
Ave neighs/atom = 80.852500
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 = 273.170652872483, Press = 28.6957456772535
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   -13154.276   -13154.276   -13293.203   -13293.203    268.76433    268.76433    67254.082    67254.082    153.95151    153.95151 
    8000   -13151.428   -13151.428   -13294.172   -13294.172    276.14942    276.14942    67298.294    67298.294   -317.79722   -317.79722 
Loop time of 106.811 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.809 ns/day, 29.670 hours/ns, 9.362 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.53     | 106.53     | 106.53     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037943   | 0.037943   | 0.037943   |   0.0 |  0.04
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.22277    | 0.22277    | 0.22277    |   0.0 |  0.21
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:        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:      323348.0 ave      323348 max      323348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323348
Ave neighs/atom = 80.837000
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 = 272.958619260602, Press = 13.7004190636073
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   -13151.428   -13151.428   -13294.172   -13294.172    276.14942    276.14942    67298.294    67298.294   -317.79722   -317.79722 
    9000   -13152.828   -13152.828   -13295.295   -13295.295    275.61251    275.61251    67288.272    67288.272   -256.96951   -256.96951 
Loop time of 107.737 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.802 ns/day, 29.927 hours/ns, 9.282 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    | 107.43     | 107.43     | 107.43     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038593   | 0.038593   | 0.038593   |   0.0 |  0.04
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.22385    | 0.22385    | 0.22385    |   0.0 |  0.21
Other   |            | 0.0434     |            |       |  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:      323256.0 ave      323256 max      323256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323256
Ave neighs/atom = 80.814000
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 = 272.779282379548, Press = 7.77809755471317
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   -13152.828   -13152.828   -13295.295   -13295.295    275.61251    275.61251    67288.272    67288.272   -256.96951   -256.96951 
   10000   -13149.107   -13149.107   -13290.709   -13290.709    273.93852    273.93852    67298.696    67298.696   -66.669171   -66.669171 
Loop time of 106.829 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.809 ns/day, 29.675 hours/ns, 9.361 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    | 106.59     | 106.59     | 106.59     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03827    | 0.03827    | 0.03827    |   0.0 |  0.04
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.18246    | 0.18246    | 0.18246    |   0.0 |  0.17
Other   |            | 0.01805    |            |       |  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:      323260.0 ave      323260 max      323260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323260
Ave neighs/atom = 80.815000
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 = 272.629787332694, Press = 3.62836503080034
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   -13149.107   -13149.107   -13290.709   -13290.709    273.93852    273.93852    67298.696    67298.696   -66.669171   -66.669171 
   11000   -13154.954   -13154.954   -13295.291   -13295.291    271.49109    271.49109    67277.595    67277.595   -236.46146   -236.46146 
Loop time of 106.389 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.812 ns/day, 29.552 hours/ns, 9.399 timesteps/s
78.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.11     | 106.11     | 106.11     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059808   | 0.059808   | 0.059808   |   0.0 |  0.06
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.20336    | 0.20336    | 0.20336    |   0.0 |  0.19
Other   |            | 0.01839    |            |       |  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:      323178.0 ave      323178 max      323178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323178
Ave neighs/atom = 80.794500
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 = 272.737666727658, Press = 1.99806537387702
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   -13154.954   -13154.954   -13295.291   -13295.291    271.49109    271.49109    67277.595    67277.595   -236.46146   -236.46146 
   12000   -13150.595   -13150.595   -13292.457   -13292.457    274.44161    274.44161    67300.348    67300.348   -184.13692   -184.13692 
Loop time of 99.8478 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.865 ns/day, 27.735 hours/ns, 10.015 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    | 99.63      | 99.63      | 99.63      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037796   | 0.037796   | 0.037796   |   0.0 |  0.04
Output  | 3.69e-05   | 3.69e-05   | 3.69e-05   |   0.0 |  0.00
Modify  | 0.16174    | 0.16174    | 0.16174    |   0.0 |  0.16
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:      323306.0 ave      323306 max      323306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323306
Ave neighs/atom = 80.826500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.723426282434, Press = 2.48356255640193
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   -13150.595   -13150.595   -13292.457   -13292.457    274.44161    274.44161    67300.348    67300.348   -184.13692   -184.13692 
   13000   -13158.918   -13158.918   -13297.587   -13297.587    268.26483    268.26483     67278.01     67278.01   -387.04182   -387.04182 
Loop time of 95.7213 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.903 ns/day, 26.589 hours/ns, 10.447 timesteps/s
87.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.482     | 95.482     | 95.482     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037923   | 0.037923   | 0.037923   |   0.0 |  0.04
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.18347    | 0.18347    | 0.18347    |   0.0 |  0.19
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:      323170.0 ave      323170 max      323170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323170
Ave neighs/atom = 80.792500
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 = 272.609831535533, Press = 2.87494559724396
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   -13158.918   -13158.918   -13297.587   -13297.587    268.26483    268.26483     67278.01     67278.01   -387.04182   -387.04182 
   14000   -13150.105   -13150.105   -13291.811   -13291.811    274.14009    274.14009    67341.138    67341.138   -671.65692   -671.65692 
Loop time of 94.6895 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.912 ns/day, 26.303 hours/ns, 10.561 timesteps/s
88.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.47      | 94.47      | 94.47      |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038273   | 0.038273   | 0.038273   |   0.0 |  0.04
Output  | 2.82e-05   | 2.82e-05   | 2.82e-05   |   0.0 |  0.00
Modify  | 0.16312    | 0.16312    | 0.16312    |   0.0 |  0.17
Other   |            | 0.01836    |            |       |  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:      323214.0 ave      323214 max      323214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323214
Ave neighs/atom = 80.803500
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 = 272.603101228926, Press = 1.1867363408157
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   -13150.105   -13150.105   -13291.811   -13291.811    274.14009    274.14009    67341.138    67341.138   -671.65692   -671.65692 
   15000   -13156.683   -13156.683   -13294.549   -13294.549    266.71095    266.71095    67347.828    67347.828    -1012.392    -1012.392 
Loop time of 88.7519 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.973 ns/day, 24.653 hours/ns, 11.267 timesteps/s
94.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.527     | 88.527     | 88.527     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037885   | 0.037885   | 0.037885   |   0.0 |  0.04
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.16914    | 0.16914    | 0.16914    |   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:        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:      323074.0 ave      323074 max      323074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323074
Ave neighs/atom = 80.768500
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 = 272.519500251352, Press = -0.779163064292734
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   -13156.683   -13156.683   -13294.549   -13294.549    266.71095    266.71095    67347.828    67347.828    -1012.392    -1012.392 
   16000   -13150.456   -13150.456   -13291.126   -13291.126    272.13458    272.13458    67363.825    67363.825   -886.05442   -886.05442 
Loop time of 88.5756 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.975 ns/day, 24.604 hours/ns, 11.290 timesteps/s
94.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.345     | 88.345     | 88.345     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037686   | 0.037686   | 0.037686   |   0.0 |  0.04
Output  | 3.85e-05   | 3.85e-05   | 3.85e-05   |   0.0 |  0.00
Modify  | 0.17413    | 0.17413    | 0.17413    |   0.0 |  0.20
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:      323000.0 ave      323000 max      323000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323000
Ave neighs/atom = 80.750000
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 = 272.515941199271, Press = -1.50264959983773
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   -13150.456   -13150.456   -13291.126   -13291.126    272.13458    272.13458    67363.825    67363.825   -886.05442   -886.05442 
   17000   -13153.263   -13153.263    -13293.88    -13293.88    272.03269    272.03269    67293.779    67293.779   -254.64674   -254.64674 
Loop time of 90.1014 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.959 ns/day, 25.028 hours/ns, 11.099 timesteps/s
93.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.854     | 89.854     | 89.854     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038124   | 0.038124   | 0.038124   |   0.0 |  0.04
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.19111    | 0.19111    | 0.19111    |   0.0 |  0.21
Other   |            | 0.01827    |            |       |  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:      323098.0 ave      323098 max      323098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323098
Ave neighs/atom = 80.774500
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 = 272.447378595872, Press = -0.367809218603829
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   -13153.263   -13153.263    -13293.88    -13293.88    272.03269    272.03269    67293.779    67293.779   -254.64674   -254.64674 
   18000    -13150.27    -13150.27   -13292.642   -13292.642    275.42707    275.42707    67266.749    67266.749     207.7462     207.7462 
Loop time of 88.7405 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.974 ns/day, 24.650 hours/ns, 11.269 timesteps/s
94.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.519     | 88.519     | 88.519     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038516   | 0.038516   | 0.038516   |   0.0 |  0.04
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.16467    | 0.16467    | 0.16467    |   0.0 |  0.19
Other   |            | 0.01849    |            |       |  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:      323320.0 ave      323320 max      323320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323320
Ave neighs/atom = 80.830000
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 = 272.435480506916, Press = -0.158563329466732
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    -13150.27    -13150.27   -13292.642   -13292.642    275.42707    275.42707    67266.749    67266.749     207.7462     207.7462 
   19000   -13148.043   -13148.043   -13289.747   -13289.747    274.13667    274.13667    67247.069    67247.069    651.52026    651.52026 
Loop time of 88.9488 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.971 ns/day, 24.708 hours/ns, 11.242 timesteps/s
94.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.699     | 88.699     | 88.699     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038003   | 0.038003   | 0.038003   |   0.0 |  0.04
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.1939     | 0.1939     | 0.1939     |   0.0 |  0.22
Other   |            | 0.01827    |            |       |  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:      323516.0 ave      323516 max      323516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323516
Ave neighs/atom = 80.879000
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 = 272.464336266562, Press = 0.526716687279256
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   -13148.043   -13148.043   -13289.747   -13289.747    274.13667    274.13667    67247.069    67247.069    651.52026    651.52026 
   20000   -13152.703   -13152.703   -13290.511   -13290.511    266.59844    266.59844    67202.937    67202.937    982.33473    982.33473 
Loop time of 87.1424 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.991 ns/day, 24.206 hours/ns, 11.475 timesteps/s
96.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.922     | 86.922     | 86.922     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038376   | 0.038376   | 0.038376   |   0.0 |  0.04
Output  | 4.54e-05   | 4.54e-05   | 4.54e-05   |   0.0 |  0.00
Modify  | 0.16401    | 0.16401    | 0.16401    |   0.0 |  0.19
Other   |            | 0.01836    |            |       |  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:      323408.0 ave      323408 max      323408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323408
Ave neighs/atom = 80.852000
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 = 272.625904660137, Press = 0.871055026293349
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   -13152.703   -13152.703   -13290.511   -13290.511    266.59844    266.59844    67202.937    67202.937    982.33473    982.33473 
   21000   -13149.421   -13149.421   -13291.078   -13291.078     274.0454     274.0454    67172.928    67172.928    1319.9664    1319.9664 
Loop time of 88.4727 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.977 ns/day, 24.576 hours/ns, 11.303 timesteps/s
94.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.232     | 88.232     | 88.232     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038      | 0.038      | 0.038      |   0.0 |  0.04
Output  | 5.33e-05   | 5.33e-05   | 5.33e-05   |   0.0 |  0.00
Modify  | 0.18464    | 0.18464    | 0.18464    |   0.0 |  0.21
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:        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:      323616.0 ave      323616 max      323616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323616
Ave neighs/atom = 80.904000
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 = 272.667477357997, Press = 1.60798710689465
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   -13149.421   -13149.421   -13291.078   -13291.078     274.0454     274.0454    67172.928    67172.928    1319.9664    1319.9664 
   22000   -13153.475   -13153.475   -13293.725   -13293.725    271.32218    271.32218     67153.86     67153.86    1316.0161    1316.0161 
Loop time of 88.7684 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.973 ns/day, 24.658 hours/ns, 11.265 timesteps/s
94.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.509     | 88.509     | 88.509     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057953   | 0.057953   | 0.057953   |   0.0 |  0.07
Output  | 2.87e-05   | 2.87e-05   | 2.87e-05   |   0.0 |  0.00
Modify  | 0.18333    | 0.18333    | 0.18333    |   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:      323784.0 ave      323784 max      323784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323784
Ave neighs/atom = 80.946000
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 = 272.714778155643, Press = 2.30359893805311
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   -13153.475   -13153.475   -13293.725   -13293.725    271.32218    271.32218     67153.86     67153.86    1316.0161    1316.0161 
   23000   -13148.681   -13148.681    -13291.17    -13291.17    275.65493    275.65493    67256.541    67256.541    365.57951    365.57951 
Loop time of 88.7564 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.973 ns/day, 24.655 hours/ns, 11.267 timesteps/s
94.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.53      | 88.53      | 88.53      |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042796   | 0.042796   | 0.042796   |   0.0 |  0.05
Output  | 2.83e-05   | 2.83e-05   | 2.83e-05   |   0.0 |  0.00
Modify  | 0.1646     | 0.1646     | 0.1646     |   0.0 |  0.19
Other   |            | 0.01916    |            |       |  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:      323598.0 ave      323598 max      323598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323598
Ave neighs/atom = 80.899500
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 = 272.801937185614, Press = 1.53382183505981
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   -13148.681   -13148.681    -13291.17    -13291.17    275.65493    275.65493    67256.541    67256.541    365.57951    365.57951 
   24000   -13152.424   -13152.424   -13293.456   -13293.456    272.83669    272.83669    67279.313    67279.313   -53.894347   -53.894347 
Loop time of 90.2516 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.957 ns/day, 25.070 hours/ns, 11.080 timesteps/s
92.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.023     | 90.023     | 90.023     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039426   | 0.039426   | 0.039426   |   0.0 |  0.04
Output  | 3.51e-05   | 3.51e-05   | 3.51e-05   |   0.0 |  0.00
Modify  | 0.17074    | 0.17074    | 0.17074    |   0.0 |  0.19
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:        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:      323556.0 ave      323556 max      323556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323556
Ave neighs/atom = 80.889000
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 = 272.850766716073, Press = 1.15161369656825
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 
   24000   -13152.424   -13152.424   -13293.456   -13293.456    272.83669    272.83669    67279.313    67279.313   -53.894347   -53.894347 
   25000   -13148.086   -13148.086   -13290.725   -13290.725     275.9445     275.9445    67303.161    67303.161   -138.34178   -138.34178 
Loop time of 87.2161 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.991 ns/day, 24.227 hours/ns, 11.466 timesteps/s
95.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.999     | 86.999     | 86.999     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037569   | 0.037569   | 0.037569   |   0.0 |  0.04
Output  | 2.78e-05   | 2.78e-05   | 2.78e-05   |   0.0 |  0.00
Modify  | 0.16118    | 0.16118    | 0.16118    |   0.0 |  0.18
Other   |            | 0.01807    |            |       |  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:      323306.0 ave      323306 max      323306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323306
Ave neighs/atom = 80.826500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.957062701399, Press = 0.335624047337263
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 
   25000   -13148.086   -13148.086   -13290.725   -13290.725     275.9445     275.9445    67303.161    67303.161   -138.34178   -138.34178 
   26000   -13153.454   -13153.454   -13294.167   -13294.167    272.21862    272.21862    67258.494    67258.494    130.47411    130.47411 
Loop time of 86.8817 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.994 ns/day, 24.134 hours/ns, 11.510 timesteps/s
95.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.662     | 86.662     | 86.662     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037977   | 0.037977   | 0.037977   |   0.0 |  0.04
Output  | 3.07e-05   | 3.07e-05   | 3.07e-05   |   0.0 |  0.00
Modify  | 0.16371    | 0.16371    | 0.16371    |   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:      323252.0 ave      323252 max      323252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323252
Ave neighs/atom = 80.813000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.967703096086, Press = 0.375146756834
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 
   26000   -13153.454   -13153.454   -13294.167   -13294.167    272.21862    272.21862    67258.494    67258.494    130.47411    130.47411 
   27000   -13151.064   -13151.064   -13293.095   -13293.095    274.76924    274.76924    67247.422    67247.422    317.82147    317.82147 
Loop time of 89.3702 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.967 ns/day, 24.825 hours/ns, 11.189 timesteps/s
94.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.148     | 89.148     | 89.148     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038237   | 0.038237   | 0.038237   |   0.0 |  0.04
Output  | 3.49e-05   | 3.49e-05   | 3.49e-05   |   0.0 |  0.00
Modify  | 0.16554    | 0.16554    | 0.16554    |   0.0 |  0.19
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:      323346.0 ave      323346 max      323346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323346
Ave neighs/atom = 80.836500
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 = 273.055515665168, Press = -0.48395002892583
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 
   27000   -13151.064   -13151.064   -13293.095   -13293.095    274.76924    274.76924    67247.422    67247.422    317.82147    317.82147 
   28000   -13148.354   -13148.354   -13289.702   -13289.702    273.44672    273.44672    67235.758    67235.758     715.6806     715.6806 
Loop time of 88.6112 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.975 ns/day, 24.614 hours/ns, 11.285 timesteps/s
94.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.393     | 88.393     | 88.393     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037816   | 0.037816   | 0.037816   |   0.0 |  0.04
Output  | 2.78e-05   | 2.78e-05   | 2.78e-05   |   0.0 |  0.00
Modify  | 0.16234    | 0.16234    | 0.16234    |   0.0 |  0.18
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:      323530.0 ave      323530 max      323530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323530
Ave neighs/atom = 80.882500
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 = 273.083194276445, Press = -0.440253078496758
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 
   28000   -13148.354   -13148.354   -13289.702   -13289.702    273.44672    273.44672    67235.758    67235.758     715.6806     715.6806 
   29000   -13154.569   -13154.569   -13294.056   -13294.056    269.84597    269.84597    67193.085    67193.085    862.64495    862.64495 
Loop time of 88.9969 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.971 ns/day, 24.721 hours/ns, 11.236 timesteps/s
94.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.758     | 88.758     | 88.758     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038032   | 0.038032   | 0.038032   |   0.0 |  0.04
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.18292    | 0.18292    | 0.18292    |   0.0 |  0.21
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:        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:      323656.0 ave      323656 max      323656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323656
Ave neighs/atom = 80.914000
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 = 273.111757356399, Press = -0.407171262975009
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 
   29000   -13154.569   -13154.569   -13294.056   -13294.056    269.84597    269.84597    67193.085    67193.085    862.64495    862.64495 
   30000   -13150.084   -13150.084   -13292.142   -13292.142    274.82021    274.82021    67191.839    67191.839     1043.481     1043.481 
Loop time of 87.0774 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.992 ns/day, 24.188 hours/ns, 11.484 timesteps/s
96.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.858     | 86.858     | 86.858     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038428   | 0.038428   | 0.038428   |   0.0 |  0.04
Output  | 2.64e-05   | 2.64e-05   | 2.64e-05   |   0.0 |  0.00
Modify  | 0.16292    | 0.16292    | 0.16292    |   0.0 |  0.19
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:        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:      323628.0 ave      323628 max      323628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323628
Ave neighs/atom = 80.907000
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
67274.6873625129

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0