# 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 3.5213917419314393*${_u_distance}
variable latticeconst_converted equal 3.5213917419314393*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52139174193144
Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917
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 (35.213917 35.213917 35.213917)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KoGrabowskiNeugebauer_2015_NiTi__MO_663355627503_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 43665.9611745232    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9611745232/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9611745232/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9611745232/(1*1*${_u_distance})
variable      V0_metal equal 43665.9611745232/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43665.9611745232*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43665.9611745232 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    43665.961    43665.961    3959.5372    3959.5372 
    1000   -17465.592   -17465.592   -17628.565   -17628.565    315.28243    315.28243    44133.456    44133.456    1572.9195    1572.9195 
Loop time of 96.2855 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.897 ns/day, 26.746 hours/ns, 10.386 timesteps/s
85.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.026     | 96.026     | 96.026     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058333   | 0.058333   | 0.058333   |   0.0 |  0.06
Output  | 6.4e-05    | 6.4e-05    | 6.4e-05    |   0.0 |  0.00
Modify  | 0.1827     | 0.1827     | 0.1827     |   0.0 |  0.19
Other   |            | 0.01883    |            |       |  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   -17465.592   -17465.592   -17628.565   -17628.565    315.28243    315.28243    44133.456    44133.456    1572.9195    1572.9195 
    2000   -17475.366   -17475.366   -17638.313   -17638.313    315.23109    315.23109    44150.895    44150.895   -32.653545   -32.653545 
Loop time of 96.7304 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.893 ns/day, 26.870 hours/ns, 10.338 timesteps/s
84.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.468     | 96.468     | 96.468     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060996   | 0.060996   | 0.060996   |   0.0 |  0.06
Output  | 3.92e-05   | 3.92e-05   | 3.92e-05   |   0.0 |  0.00
Modify  | 0.16205    | 0.16205    | 0.16205    |   0.0 |  0.17
Other   |            | 0.03919    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6167.00 ave        6167 max        6167 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:      541298.0 ave      541298 max      541298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541298
Ave neighs/atom = 135.32450
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   -17475.366   -17475.366   -17638.313   -17638.313    315.23109    315.23109    44150.895    44150.895   -32.653545   -32.653545 
    3000   -17474.453   -17474.453   -17634.796   -17634.796    310.19533    310.19533      44159.5      44159.5   -131.92175   -131.92175 
Loop time of 100.202 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.862 ns/day, 27.834 hours/ns, 9.980 timesteps/s
82.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.932     | 99.932     | 99.932     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041206   | 0.041206   | 0.041206   |   0.0 |  0.04
Output  | 4.04e-05   | 4.04e-05   | 4.04e-05   |   0.0 |  0.00
Modify  | 0.20954    | 0.20954    | 0.20954    |   0.0 |  0.21
Other   |            | 0.01931    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6160.00 ave        6160 max        6160 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:      540978.0 ave      540978 max      540978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540978
Ave neighs/atom = 135.24450
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   -17474.453   -17474.453   -17634.796   -17634.796    310.19533    310.19533      44159.5      44159.5   -131.92175   -131.92175 
    4000   -17472.221   -17472.221   -17635.501   -17635.501    315.87599    315.87599    44177.662    44177.662    -833.5834    -833.5834 
Loop time of 96.1883 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.898 ns/day, 26.719 hours/ns, 10.396 timesteps/s
85.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.943     | 95.943     | 95.943     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060069   | 0.060069   | 0.060069   |   0.0 |  0.06
Output  | 4.94e-05   | 4.94e-05   | 4.94e-05   |   0.0 |  0.00
Modify  | 0.16504    | 0.16504    | 0.16504    |   0.0 |  0.17
Other   |            | 0.01986    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6121.00 ave        6121 max        6121 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:      541128.0 ave      541128 max      541128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541128
Ave neighs/atom = 135.28200
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   -17472.221   -17472.221   -17635.501   -17635.501    315.87599    315.87599    44177.662    44177.662    -833.5834    -833.5834 
    5000   -17477.135   -17477.135   -17639.431   -17639.431    313.97158    313.97158    44163.965    44163.965   -731.97328   -731.97328 
Loop time of 99.2499 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.871 ns/day, 27.569 hours/ns, 10.076 timesteps/s
82.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.96      | 98.96      | 98.96      |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060782   | 0.060782   | 0.060782   |   0.0 |  0.06
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.20972    | 0.20972    | 0.20972    |   0.0 |  0.21
Other   |            | 0.0193     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6147.00 ave        6147 max        6147 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:      541066.0 ave      541066 max      541066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541066
Ave neighs/atom = 135.26650
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 = 311.770012578079, Press = 113.518047934947
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   -17477.135   -17477.135   -17639.431   -17639.431    313.97158    313.97158    44163.965    44163.965   -731.97328   -731.97328 
    6000   -17471.218   -17471.218   -17634.573   -17634.573    316.02239    316.02239    44183.406    44183.406   -1054.5938   -1054.5938 
Loop time of 94.6588 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.913 ns/day, 26.294 hours/ns, 10.564 timesteps/s
86.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.431     | 94.431     | 94.431     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040635   | 0.040635   | 0.040635   |   0.0 |  0.04
Output  | 3.81e-05   | 3.81e-05   | 3.81e-05   |   0.0 |  0.00
Modify  | 0.16684    | 0.16684    | 0.16684    |   0.0 |  0.18
Other   |            | 0.02056    |            |       |  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:      541114.0 ave      541114 max      541114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541114
Ave neighs/atom = 135.27850
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 = 312.640394773988, Press = 34.1363277396925
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   -17471.218   -17471.218   -17634.573   -17634.573    316.02239    316.02239    44183.406    44183.406   -1054.5938   -1054.5938 
    7000   -17477.514   -17477.514   -17642.955   -17642.955    320.05608    320.05608    44165.341    44165.341   -961.45585   -961.45585 
Loop time of 99.173 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.871 ns/day, 27.548 hours/ns, 10.083 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    | 98.886     | 98.886     | 98.886     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060231   | 0.060231   | 0.060231   |   0.0 |  0.06
Output  | 2.92e-05   | 2.92e-05   | 2.92e-05   |   0.0 |  0.00
Modify  | 0.20745    | 0.20745    | 0.20745    |   0.0 |  0.21
Other   |            | 0.01934    |            |       |  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:      540956.0 ave      540956 max      540956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540956
Ave neighs/atom = 135.23900
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 = 312.973393091352, Press = 37.3957630236529
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   -17477.514   -17477.514   -17642.955   -17642.955    320.05608    320.05608    44165.341    44165.341   -961.45585   -961.45585 
    8000   -17472.988   -17472.988   -17638.882   -17638.882    320.93265    320.93265    44123.796    44123.796    1032.5574    1032.5574 
Loop time of 101.259 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.853 ns/day, 28.128 hours/ns, 9.876 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    | 100.97     | 100.97     | 100.97     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03985    | 0.03985    | 0.03985    |   0.0 |  0.04
Output  | 2.54e-05   | 2.54e-05   | 2.54e-05   |   0.0 |  0.00
Modify  | 0.22915    | 0.22915    | 0.22915    |   0.0 |  0.23
Other   |            | 0.01901    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6103.00 ave        6103 max        6103 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:      541050.0 ave      541050 max      541050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541050
Ave neighs/atom = 135.26250
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 = 312.896088576039, Press = 26.0161352222631
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 
    8000   -17472.988   -17472.988   -17638.882   -17638.882    320.93265    320.93265    44123.796    44123.796    1032.5574    1032.5574 
    9000   -17477.684   -17477.684   -17638.514   -17638.514    311.13638    311.13638    44118.609    44118.609    1257.2403    1257.2403 
Loop time of 99.1039 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.872 ns/day, 27.529 hours/ns, 10.090 timesteps/s
82.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.797     | 98.797     | 98.797     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04042    | 0.04042    | 0.04042    |   0.0 |  0.04
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.21739    | 0.21739    | 0.21739    |   0.0 |  0.22
Other   |            | 0.04936    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6196.00 ave        6196 max        6196 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:      541130.0 ave      541130 max      541130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541130
Ave neighs/atom = 135.28250
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 = 312.542934918263, Press = 6.38486780753392
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 
    9000   -17477.684   -17477.684   -17638.514   -17638.514    311.13638    311.13638    44118.609    44118.609    1257.2403    1257.2403 
   10000   -17474.053   -17474.053   -17636.512   -17636.512    314.28808    314.28808    44137.624    44137.624    674.32075    674.32075 
Loop time of 100.481 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.860 ns/day, 27.911 hours/ns, 9.952 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    | 100.11     | 100.11     | 100.11     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040137   | 0.040137   | 0.040137   |   0.0 |  0.04
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.30742    | 0.30742    | 0.30742    |   0.0 |  0.31
Other   |            | 0.01909    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6092.00 ave        6092 max        6092 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:      541148.0 ave      541148 max      541148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541148
Ave neighs/atom = 135.28700
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 = 312.703277793842, Press = 0.527567156028231
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 
   10000   -17474.053   -17474.053   -17636.512   -17636.512    314.28808    314.28808    44137.624    44137.624    674.32075    674.32075 
   11000   -17469.451   -17469.451    -17632.17    -17632.17    314.79099    314.79099    44142.573    44142.573    904.49073    904.49073 
Loop time of 98.292 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.879 ns/day, 27.303 hours/ns, 10.174 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    | 98.015     | 98.015     | 98.015     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040297   | 0.040297   | 0.040297   |   0.0 |  0.04
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.21208    | 0.21208    | 0.21208    |   0.0 |  0.22
Other   |            | 0.02448    |            |       |  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:      541174.0 ave      541174 max      541174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541174
Ave neighs/atom = 135.29350
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 = 312.824764375945, Press = -0.291156499665294
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 
   11000   -17469.451   -17469.451    -17632.17    -17632.17    314.79099    314.79099    44142.573    44142.573    904.49073    904.49073 
   12000   -17476.089   -17476.089   -17636.024   -17636.024    309.40502    309.40502    44132.477    44132.477    864.21898    864.21898 
Loop time of 100.731 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.858 ns/day, 27.981 hours/ns, 9.927 timesteps/s
81.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.5      | 100.5      | 100.5      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040091   | 0.040091   | 0.040091   |   0.0 |  0.04
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.16694    | 0.16694    | 0.16694    |   0.0 |  0.17
Other   |            | 0.01898    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6110.00 ave        6110 max        6110 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:      541188.0 ave      541188 max      541188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541188
Ave neighs/atom = 135.29700
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 = 313.05948729221, Press = -4.61684886009593
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 
   12000   -17476.089   -17476.089   -17636.024   -17636.024    309.40502    309.40502    44132.477    44132.477    864.21898    864.21898 
   13000   -17474.192   -17474.192   -17637.939   -17637.939    316.77969    316.77969    44180.901    44180.901   -1203.7847   -1203.7847 
Loop time of 99.7776 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.866 ns/day, 27.716 hours/ns, 10.022 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    | 99.492     | 99.492     | 99.492     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060315   | 0.060315   | 0.060315   |   0.0 |  0.06
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.20624    | 0.20624    | 0.20624    |   0.0 |  0.21
Other   |            | 0.01938    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6158.00 ave        6158 max        6158 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:      541220.0 ave      541220 max      541220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541220
Ave neighs/atom = 135.30500
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 = 313.079433378528, Press = -10.8374086577399
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 
   13000   -17474.192   -17474.192   -17637.939   -17637.939    316.77969    316.77969    44180.901    44180.901   -1203.7847   -1203.7847 
   14000   -17476.007   -17476.007   -17635.053   -17635.053     307.6855     307.6855     44194.87     44194.87   -1631.1535   -1631.1535 
Loop time of 99.7361 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.866 ns/day, 27.704 hours/ns, 10.026 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    | 99.502     | 99.502     | 99.502     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040177   | 0.040177   | 0.040177   |   0.0 |  0.04
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.17427    | 0.17427    | 0.17427    |   0.0 |  0.17
Other   |            | 0.01923    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6126.00 ave        6126 max        6126 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:      540984.0 ave      540984 max      540984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540984
Ave neighs/atom = 135.24600
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 = 312.839580693777, Press = -2.33393167906867
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 
   14000   -17476.007   -17476.007   -17635.053   -17635.053     307.6855     307.6855     44194.87     44194.87   -1631.1535   -1631.1535 
   15000   -17474.407   -17474.407   -17637.168   -17637.168    314.87164    314.87164    44184.726    44184.726   -1292.2265   -1292.2265 
Loop time of 98.4836 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.877 ns/day, 27.357 hours/ns, 10.154 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    | 98.256     | 98.256     | 98.256     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04065    | 0.04065    | 0.04065    |   0.0 |  0.04
Output  | 4.04e-05   | 4.04e-05   | 4.04e-05   |   0.0 |  0.00
Modify  | 0.16799    | 0.16799    | 0.16799    |   0.0 |  0.17
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:        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:      541070.0 ave      541070 max      541070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541070
Ave neighs/atom = 135.26750
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 = 312.855934221487, Press = 0.876880273352191
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 
   15000   -17474.407   -17474.407   -17637.168   -17637.168    314.87164    314.87164    44184.726    44184.726   -1292.2265   -1292.2265 
   16000   -17477.942   -17477.942    -17638.88    -17638.88     311.3444     311.3444    44166.174    44166.174   -735.03924   -735.03924 
Loop time of 98.8612 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.874 ns/day, 27.461 hours/ns, 10.115 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    | 98.586     | 98.586     | 98.586     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040155   | 0.040155   | 0.040155   |   0.0 |  0.04
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.21574    | 0.21574    | 0.21574    |   0.0 |  0.22
Other   |            | 0.0193     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6129.00 ave        6129 max        6129 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:      541014.0 ave      541014 max      541014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541014
Ave neighs/atom = 135.25350
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 = 312.682012280654, Press = 1.92430834707007
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 
   16000   -17477.942   -17477.942    -17638.88    -17638.88     311.3444     311.3444    44166.174    44166.174   -735.03924   -735.03924 
   17000   -17476.396   -17476.396   -17637.224   -17637.224    311.13385    311.13385    44171.223    44171.223   -823.08485   -823.08485 
Loop time of 101.229 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.854 ns/day, 28.119 hours/ns, 9.879 timesteps/s
80.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.9      | 100.9      | 100.9      |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060188   | 0.060188   | 0.060188   |   0.0 |  0.06
Output  | 2.68e-05   | 2.68e-05   | 2.68e-05   |   0.0 |  0.00
Modify  | 0.24658    | 0.24658    | 0.24658    |   0.0 |  0.24
Other   |            | 0.01914    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6147.00 ave        6147 max        6147 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:      541006.0 ave      541006 max      541006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541006
Ave neighs/atom = 135.25150
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 = 312.761275115467, Press = 2.73345240570145
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 
   17000   -17476.396   -17476.396   -17637.224   -17637.224    311.13385    311.13385    44171.223    44171.223   -823.08485   -823.08485 
   18000   -17475.018   -17475.018   -17638.903   -17638.903    317.04633    317.04633    44149.418    44149.418    87.282802    87.282802 
Loop time of 103.175 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.837 ns/day, 28.660 hours/ns, 9.692 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    | 102.87     | 102.87     | 102.87     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040342   | 0.040342   | 0.040342   |   0.0 |  0.04
Output  | 2.87e-05   | 2.87e-05   | 2.87e-05   |   0.0 |  0.00
Modify  | 0.24797    | 0.24797    | 0.24797    |   0.0 |  0.24
Other   |            | 0.0194     |            |       |  0.02

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:      541044.0 ave      541044 max      541044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541044
Ave neighs/atom = 135.26100
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 = 312.868470225792, Press = 6.6756552473485
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 
   18000   -17475.018   -17475.018   -17638.903   -17638.903    317.04633    317.04633    44149.418    44149.418    87.282802    87.282802 
   19000    -17475.67    -17475.67   -17638.097   -17638.097    314.22592    314.22592    44116.969    44116.969    1501.3716    1501.3716 
Loop time of 100.843 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.857 ns/day, 28.012 hours/ns, 9.916 timesteps/s
80.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.53     | 100.53     | 100.53     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060128   | 0.060128   | 0.060128   |   0.0 |  0.06
Output  | 4.13e-05   | 4.13e-05   | 4.13e-05   |   0.0 |  0.00
Modify  | 0.23297    | 0.23297    | 0.23297    |   0.0 |  0.23
Other   |            | 0.01928    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6114.00 ave        6114 max        6114 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:      540958.0 ave      540958 max      540958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540958
Ave neighs/atom = 135.23950
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 = 312.985242478285, Press = 4.74878683814488
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 
   19000    -17475.67    -17475.67   -17638.097   -17638.097    314.22592    314.22592    44116.969    44116.969    1501.3716    1501.3716 
   20000   -17467.913   -17467.913   -17631.181   -17631.181    315.85356    315.85356    44124.955    44124.955    1733.0968    1733.0968 
Loop time of 95.7662 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.902 ns/day, 26.602 hours/ns, 10.442 timesteps/s
85.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.541     | 95.541     | 95.541     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040207   | 0.040207   | 0.040207   |   0.0 |  0.04
Output  | 3.37e-05   | 3.37e-05   | 3.37e-05   |   0.0 |  0.00
Modify  | 0.16586    | 0.16586    | 0.16586    |   0.0 |  0.17
Other   |            | 0.01912    |            |       |  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:      541162.0 ave      541162 max      541162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541162
Ave neighs/atom = 135.29050
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 = 313.03109328703, Press = 2.72573147535271
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 
   20000   -17467.913   -17467.913   -17631.181   -17631.181    315.85356    315.85356    44124.955    44124.955    1733.0968    1733.0968 
   21000   -17476.554   -17476.554   -17635.479   -17635.479    307.45119    307.45119    44133.632    44133.632    870.16772    870.16772 
Loop time of 96.164 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.898 ns/day, 26.712 hours/ns, 10.399 timesteps/s
85.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.934     | 95.934     | 95.934     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039798   | 0.039798   | 0.039798   |   0.0 |  0.04
Output  | 6.13e-05   | 6.13e-05   | 6.13e-05   |   0.0 |  0.00
Modify  | 0.16962    | 0.16962    | 0.16962    |   0.0 |  0.18
Other   |            | 0.02031    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6127.00 ave        6127 max        6127 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:      541254.0 ave      541254 max      541254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541254
Ave neighs/atom = 135.31350
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 = 313.124031706189, Press = 0.299576637782217
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 
   21000   -17476.554   -17476.554   -17635.479   -17635.479    307.45119    307.45119    44133.632    44133.632    870.16772    870.16772 
   22000   -17478.324   -17478.324   -17639.379   -17639.379    311.57227    311.57227    44145.211    44145.211    55.011767    55.011767 
Loop time of 94.7781 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.912 ns/day, 26.327 hours/ns, 10.551 timesteps/s
86.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.52      | 94.52      | 94.52      |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04025    | 0.04025    | 0.04025    |   0.0 |  0.04
Output  | 3.2e-05    | 3.2e-05    | 3.2e-05    |   0.0 |  0.00
Modify  | 0.19846    | 0.19846    | 0.19846    |   0.0 |  0.21
Other   |            | 0.01943    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6145.00 ave        6145 max        6145 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"
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
44154.9163576143

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0