# 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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   -17627.791   -17627.791       -17800       -17800       333.15       333.15    43665.961    43665.961    4212.4217    4212.4217 
    1000   -17443.958   -17443.958   -17617.631   -17617.631    335.98316    335.98316    44231.265    44231.265   -1099.1386   -1099.1386 
Loop time of 95.0592 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.909 ns/day, 26.405 hours/ns, 10.520 timesteps/s
85.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.818     | 94.818     | 94.818     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041163   | 0.041163   | 0.041163   |   0.0 |  0.04
Output  | 9.06e-05   | 9.06e-05   | 9.06e-05   |   0.0 |  0.00
Modify  | 0.18107    | 0.18107    | 0.18107    |   0.0 |  0.19
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:        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   -17443.958   -17443.958   -17617.631   -17617.631    335.98316    335.98316    44231.265    44231.265   -1099.1386   -1099.1386 
    2000   -17454.558   -17454.558   -17627.461   -17627.461    334.49271    334.49271    44205.753    44205.753   -961.71047   -961.71047 
Loop time of 96.2974 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.897 ns/day, 26.749 hours/ns, 10.384 timesteps/s
84.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.035     | 96.035     | 96.035     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060705   | 0.060705   | 0.060705   |   0.0 |  0.06
Output  | 5.12e-05   | 5.12e-05   | 5.12e-05   |   0.0 |  0.00
Modify  | 0.18233    | 0.18233    | 0.18233    |   0.0 |  0.19
Other   |            | 0.01958    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6139.00 ave        6139 max        6139 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 = 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   -17454.558   -17454.558   -17627.461   -17627.461    334.49271    334.49271    44205.753    44205.753   -961.71047   -961.71047 
    3000   -17453.399   -17453.399   -17622.943   -17622.943    327.99346    327.99346    44171.573    44171.573     747.4996     747.4996 
Loop time of 96.4639 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.896 ns/day, 26.796 hours/ns, 10.367 timesteps/s
84.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.217     | 96.217     | 96.217     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040752   | 0.040752   | 0.040752   |   0.0 |  0.04
Output  | 4.98e-05   | 4.98e-05   | 4.98e-05   |   0.0 |  0.00
Modify  | 0.16686    | 0.16686    | 0.16686    |   0.0 |  0.17
Other   |            | 0.03922    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6162.00 ave        6162 max        6162 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:      540904.0 ave      540904 max      540904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540904
Ave neighs/atom = 135.22600
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   -17453.399   -17453.399   -17622.943   -17622.943    327.99346    327.99346    44171.573    44171.573     747.4996     747.4996 
    4000   -17451.167   -17451.167   -17625.231   -17625.231    336.73855    336.73855    44179.489    44179.489    391.43306    391.43306 
Loop time of 97.8344 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.883 ns/day, 27.176 hours/ns, 10.221 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    | 97.571     | 97.571     | 97.571     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060814   | 0.060814   | 0.060814   |   0.0 |  0.06
Output  | 5.01e-05   | 5.01e-05   | 5.01e-05   |   0.0 |  0.00
Modify  | 0.18237    | 0.18237    | 0.18237    |   0.0 |  0.19
Other   |            | 0.01978    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6148.00 ave        6148 max        6148 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:      541244.0 ave      541244 max      541244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541244
Ave neighs/atom = 135.31100
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   -17451.167   -17451.167   -17625.231   -17625.231    336.73855    336.73855    44179.489    44179.489    391.43306    391.43306 
    5000   -17456.257   -17456.257   -17628.396   -17628.396     333.0137     333.0137    44193.812    44193.812   -605.82939   -605.82939 
Loop time of 97.2807 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.888 ns/day, 27.022 hours/ns, 10.280 timesteps/s
83.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.016     | 97.016     | 97.016     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040642   | 0.040642   | 0.040642   |   0.0 |  0.04
Output  | 2.91e-05   | 2.91e-05   | 2.91e-05   |   0.0 |  0.00
Modify  | 0.20478    | 0.20478    | 0.20478    |   0.0 |  0.21
Other   |            | 0.01959    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6169.00 ave        6169 max        6169 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:      541244.0 ave      541244 max      541244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541244
Ave neighs/atom = 135.31100
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 = 331.166240342906, Press = -562.092774759358
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   -17456.257   -17456.257   -17628.396   -17628.396     333.0137     333.0137    44193.812    44193.812   -605.82939   -605.82939 
    6000   -17450.116   -17450.116   -17623.948   -17623.948     336.2898     336.2898     44234.89     44234.89   -1858.4326   -1858.4326 
Loop time of 99.4 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.869 ns/day, 27.611 hours/ns, 10.060 timesteps/s
81.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.114     | 99.114     | 99.114     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060279   | 0.060279   | 0.060279   |   0.0 |  0.06
Output  | 3.69e-05   | 3.69e-05   | 3.69e-05   |   0.0 |  0.00
Modify  | 0.20671    | 0.20671    | 0.20671    |   0.0 |  0.21
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:        6143.00 ave        6143 max        6143 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 = 332.563823146713, Press = 24.0125029376056
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   -17450.116   -17450.116   -17623.948   -17623.948     336.2898     336.2898     44234.89     44234.89   -1858.4326   -1858.4326 
    7000   -17456.609   -17456.609    -17632.12    -17632.12    339.53748    339.53748    44120.874    44120.874    2212.4729    2212.4729 
Loop time of 94.8429 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.911 ns/day, 26.345 hours/ns, 10.544 timesteps/s
85.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.58      | 94.58      | 94.58      |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045806   | 0.045806   | 0.045806   |   0.0 |  0.05
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.19745    | 0.19745    | 0.19745    |   0.0 |  0.21
Other   |            | 0.01929    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6162.00 ave        6162 max        6162 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:      540944.0 ave      540944 max      540944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540944
Ave neighs/atom = 135.23600
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 = 332.921266065635, Press = 16.8435122643202
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   -17456.609   -17456.609    -17632.12    -17632.12    339.53748    339.53748    44120.874    44120.874    2212.4729    2212.4729 
    8000   -17451.369   -17451.369   -17626.328   -17626.328    338.46897    338.46897    44173.102    44173.102    492.69197    492.69197 
Loop time of 96.0133 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.900 ns/day, 26.670 hours/ns, 10.415 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    | 95.688     | 95.688     | 95.688     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05992    | 0.05992    | 0.05992    |   0.0 |  0.06
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.20657    | 0.20657    | 0.20657    |   0.0 |  0.22
Other   |            | 0.05925    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6122.00 ave        6122 max        6122 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:      541368.0 ave      541368 max      541368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541368
Ave neighs/atom = 135.34200
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 = 332.94566983698, Press = -19.6739040663825
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17451.369   -17451.369   -17626.328   -17626.328    338.46897    338.46897    44173.102    44173.102    492.69197    492.69197 
    9000   -17453.692   -17453.692   -17627.651   -17627.651    336.53704    336.53704    44216.726    44216.726   -1386.2904   -1386.2904 
Loop time of 98.3551 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.878 ns/day, 27.321 hours/ns, 10.167 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    | 98.049     | 98.049     | 98.049     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040623   | 0.040623   | 0.040623   |   0.0 |  0.04
Output  | 2.88e-05   | 2.88e-05   | 2.88e-05   |   0.0 |  0.00
Modify  | 0.22626    | 0.22626    | 0.22626    |   0.0 |  0.23
Other   |            | 0.03933    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6213.00 ave        6213 max        6213 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:      541140.0 ave      541140 max      541140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541140
Ave neighs/atom = 135.28500
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 = 332.891820273273, Press = -7.44306692683578
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17453.692   -17453.692   -17627.651   -17627.651    336.53704    336.53704    44216.726    44216.726   -1386.2904   -1386.2904 
   10000   -17454.572   -17454.572   -17626.207   -17626.207      332.038      332.038    44187.125    44187.125   -115.63905   -115.63905 
Loop time of 99.4547 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.869 ns/day, 27.626 hours/ns, 10.055 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    | 99.205     | 99.205     | 99.205     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04039    | 0.04039    | 0.04039    |   0.0 |  0.04
Output  | 3.22e-05   | 3.22e-05   | 3.22e-05   |   0.0 |  0.00
Modify  | 0.18926    | 0.18926    | 0.18926    |   0.0 |  0.19
Other   |            | 0.01962    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6077.00 ave        6077 max        6077 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      541010.0 ave      541010 max      541010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541010
Ave neighs/atom = 135.25250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.001292698663, Press = 1.01199842729011
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17454.572   -17454.572   -17626.207   -17626.207      332.038      332.038    44187.125    44187.125   -115.63905   -115.63905 
   11000     -17449.6     -17449.6   -17621.647   -17621.647    332.83651    332.83651    44160.105    44160.105      1446.34      1446.34 
Loop time of 96.0733 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.899 ns/day, 26.687 hours/ns, 10.409 timesteps/s
84.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.805     | 95.805     | 95.805     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040678   | 0.040678   | 0.040678   |   0.0 |  0.04
Output  | 3.76e-05   | 3.76e-05   | 3.76e-05   |   0.0 |  0.00
Modify  | 0.20799    | 0.20799    | 0.20799    |   0.0 |  0.22
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:        6187.00 ave        6187 max        6187 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:      541112.0 ave      541112 max      541112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541112
Ave neighs/atom = 135.27800
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 = 333.286904747536, Press = -5.10651329522903
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000     -17449.6     -17449.6   -17621.647   -17621.647    332.83651    332.83651    44160.105    44160.105      1446.34      1446.34 
   12000   -17451.263   -17451.263    -17623.94    -17623.94    334.05585    334.05585    44227.469    44227.469   -1561.6068   -1561.6068 
Loop time of 97.0973 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.890 ns/day, 26.971 hours/ns, 10.299 timesteps/s
83.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.84      | 96.84      | 96.84      |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070354   | 0.070354   | 0.070354   |   0.0 |  0.07
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.16714    | 0.16714    | 0.16714    |   0.0 |  0.17
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:        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:      541242.0 ave      541242 max      541242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541242
Ave neighs/atom = 135.31050
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 = 333.192104863653, Press = -14.9935980077583
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17451.263   -17451.263    -17623.94    -17623.94    334.05585    334.05585    44227.469    44227.469   -1561.6068   -1561.6068 
   13000   -17454.402   -17454.402   -17628.014   -17628.014    335.86344    335.86344    44233.895    44233.895   -2153.1501   -2153.1501 
Loop time of 99.5439 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.868 ns/day, 27.651 hours/ns, 10.046 timesteps/s
81.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.314     | 99.314     | 99.314     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0405     | 0.0405     | 0.0405     |   0.0 |  0.04
Output  | 3.8e-05    | 3.8e-05    | 3.8e-05    |   0.0 |  0.00
Modify  | 0.16948    | 0.16948    | 0.16948    |   0.0 |  0.17
Other   |            | 0.01941    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6154.00 ave        6154 max        6154 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:      541048.0 ave      541048 max      541048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541048
Ave neighs/atom = 135.26200
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 = 333.286403694134, Press = 2.1859184246263
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17454.402   -17454.402   -17628.014   -17628.014    335.86344    335.86344    44233.895    44233.895   -2153.1501   -2153.1501 
   14000   -17449.296   -17449.296   -17623.095   -17623.095     336.2269     336.2269    44169.541    44169.541     1000.503     1000.503 
Loop time of 100.693 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.858 ns/day, 27.970 hours/ns, 9.931 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    | 100.45     | 100.45     | 100.45     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040639   | 0.040639   | 0.040639   |   0.0 |  0.04
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.18808    | 0.18808    | 0.18808    |   0.0 |  0.19
Other   |            | 0.01922    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6144.00 ave        6144 max        6144 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:      540868.0 ave      540868 max      540868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540868
Ave neighs/atom = 135.21700
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 = 333.292180921739, Press = 1.67712848438958
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17449.296   -17449.296   -17623.095   -17623.095     336.2269     336.2269    44169.541    44169.541     1000.503     1000.503 
   15000   -17453.243   -17453.243   -17625.877   -17625.877    333.97164    333.97164    44172.384    44172.384    577.48428    577.48428 
Loop time of 97.1175 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.890 ns/day, 26.977 hours/ns, 10.297 timesteps/s
83.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.821     | 96.821     | 96.821     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060604   | 0.060604   | 0.060604   |   0.0 |  0.06
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.21615    | 0.21615    | 0.21615    |   0.0 |  0.22
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:        6183.00 ave        6183 max        6183 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      541262.0 ave      541262 max      541262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541262
Ave neighs/atom = 135.31550
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 = 333.476998887721, Press = -4.6231031078651
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17453.243   -17453.243   -17625.877   -17625.877    333.97164    333.97164    44172.384    44172.384    577.48428    577.48428 
   16000   -17446.643   -17446.643   -17623.539   -17623.539    342.21677    342.21677    44229.502    44229.502   -1476.7844   -1476.7844 
Loop time of 99.797 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.866 ns/day, 27.721 hours/ns, 10.020 timesteps/s
81.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.55      | 99.55      | 99.55      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040358   | 0.040358   | 0.040358   |   0.0 |  0.04
Output  | 2.97e-05   | 2.97e-05   | 2.97e-05   |   0.0 |  0.00
Modify  | 0.18764    | 0.18764    | 0.18764    |   0.0 |  0.19
Other   |            | 0.01929    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6152.00 ave        6152 max        6152 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      541260.0 ave      541260 max      541260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541260
Ave neighs/atom = 135.31500
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 = 333.534302777981, Press = -2.24764242665256
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17446.643   -17446.643   -17623.539   -17623.539    342.21677    342.21677    44229.502    44229.502   -1476.7844   -1476.7844 
   17000   -17451.773   -17451.773   -17624.988   -17624.988    335.09642    335.09642    44187.341    44187.341     99.56374     99.56374 
Loop time of 103.369 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.836 ns/day, 28.714 hours/ns, 9.674 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    | 103.05     | 103.05     | 103.05     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040814   | 0.040814   | 0.040814   |   0.0 |  0.04
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.24341    | 0.24341    | 0.24341    |   0.0 |  0.24
Other   |            | 0.03544    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6164.00 ave        6164 max        6164 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:      541112.0 ave      541112 max      541112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541112
Ave neighs/atom = 135.27800
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 = 333.631420854601, Press = 4.78620571981557
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17451.773   -17451.773   -17624.988   -17624.988    335.09642    335.09642    44187.341    44187.341     99.56374     99.56374 
   18000   -17452.997   -17452.997   -17627.083   -17627.083    336.78142    336.78142    44108.268    44108.268    3147.8083    3147.8083 
Loop time of 100.114 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.863 ns/day, 27.809 hours/ns, 9.989 timesteps/s
81.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.823     | 99.823     | 99.823     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041131   | 0.041131   | 0.041131   |   0.0 |  0.04
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.23003    | 0.23003    | 0.23003    |   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:        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:      541234.0 ave      541234 max      541234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541234
Ave neighs/atom = 135.30850
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 = 333.556808706656, Press = -3.27671042429241
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17452.997   -17452.997   -17627.083   -17627.083    336.78142    336.78142    44108.268    44108.268    3147.8083    3147.8083 
   19000   -17452.859   -17452.859   -17625.444   -17625.444    333.87744    333.87744    44211.495    44211.495   -945.88106   -945.88106 
Loop time of 95.3184 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.906 ns/day, 26.477 hours/ns, 10.491 timesteps/s
85.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.009     | 95.009     | 95.009     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041038   | 0.041038   | 0.041038   |   0.0 |  0.04
Output  | 6.15e-05   | 6.15e-05   | 6.15e-05   |   0.0 |  0.00
Modify  | 0.24908    | 0.24908    | 0.24908    |   0.0 |  0.26
Other   |            | 0.0196     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6138.00 ave        6138 max        6138 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:      541460.0 ave      541460 max      541460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541460
Ave neighs/atom = 135.36500
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 = 333.545988679646, Press = -3.81936997243692
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17452.859   -17452.859   -17625.444   -17625.444    333.87744    333.87744    44211.495    44211.495   -945.88106   -945.88106 
   20000   -17451.825   -17451.825   -17622.931   -17622.931     331.0166     331.0166    44194.189    44194.189   -51.268793   -51.268793 
Loop time of 100.584 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.859 ns/day, 27.940 hours/ns, 9.942 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    | 100.3      | 100.3      | 100.3      |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06018    | 0.06018    | 0.06018    |   0.0 |  0.06
Output  | 2.95e-05   | 2.95e-05   | 2.95e-05   |   0.0 |  0.00
Modify  | 0.2061     | 0.2061     | 0.2061     |   0.0 |  0.20
Other   |            | 0.0192     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6144.00 ave        6144 max        6144 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 = 333.482010000986, Press = 0.892636699162006
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17451.825   -17451.825   -17622.931   -17622.931     331.0166     331.0166    44194.189    44194.189   -51.268793   -51.268793 
   21000    -17453.09    -17453.09   -17626.026   -17626.026    334.55618    334.55618    44152.369    44152.369    1410.2755    1410.2755 
Loop time of 100.42 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.860 ns/day, 27.895 hours/ns, 9.958 timesteps/s
81.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.15     | 100.15     | 100.15     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040658   | 0.040658   | 0.040658   |   0.0 |  0.04
Output  | 6.16e-05   | 6.16e-05   | 6.16e-05   |   0.0 |  0.00
Modify  | 0.20502    | 0.20502    | 0.20502    |   0.0 |  0.20
Other   |            | 0.01957    |            |       |  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:      541154.0 ave      541154 max      541154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541154
Ave neighs/atom = 135.28850
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 = 333.387446976271, Press = -0.619602707556989
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -17453.09    -17453.09   -17626.026   -17626.026    334.55618    334.55618    44152.369    44152.369    1410.2755    1410.2755 
   22000   -17448.635   -17448.635   -17620.674   -17620.674    332.82051    332.82051    44193.539    44193.539    239.11566    239.11566 
Loop time of 97.1642 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.889 ns/day, 26.990 hours/ns, 10.292 timesteps/s
83.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.904     | 96.904     | 96.904     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04172    | 0.04172    | 0.04172    |   0.0 |  0.04
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.17949    | 0.17949    | 0.17949    |   0.0 |  0.18
Other   |            | 0.03938    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6132.00 ave        6132 max        6132 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 = 333.352587352541, Press = -4.62734096165691
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17448.635   -17448.635   -17620.674   -17620.674    332.82051    332.82051    44193.539    44193.539    239.11566    239.11566 
   23000   -17453.966   -17453.966   -17624.569   -17624.569    330.04342    330.04342     44285.67     44285.67   -3965.6021   -3965.6021 
Loop time of 91.5423 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.944 ns/day, 25.428 hours/ns, 10.924 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    | 91.25      | 91.25      | 91.25      |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040006   | 0.040006   | 0.040006   |   0.0 |  0.04
Output  | 4.06e-05   | 4.06e-05   | 4.06e-05   |   0.0 |  0.00
Modify  | 0.21317    | 0.21317    | 0.21317    |   0.0 |  0.23
Other   |            | 0.03927    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6116.00 ave        6116 max        6116 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:      541178.0 ave      541178 max      541178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541178
Ave neighs/atom = 135.29450
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 = 333.3502881215, Press = 0.516823678732303
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17453.966   -17453.966   -17624.569   -17624.569    330.04342    330.04342     44285.67     44285.67   -3965.6021   -3965.6021 
   24000   -17452.537   -17452.537   -17627.341   -17627.341    338.16954    338.16954    44166.155    44166.155      736.447      736.447 
Loop time of 88.9507 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.971 ns/day, 24.709 hours/ns, 11.242 timesteps/s
90.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.678     | 88.678     | 88.678     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066021   | 0.066021   | 0.066021   |   0.0 |  0.07
Output  | 3.76e-05   | 3.76e-05   | 3.76e-05   |   0.0 |  0.00
Modify  | 0.18753    | 0.18753    | 0.18753    |   0.0 |  0.21
Other   |            | 0.01924    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6149.00 ave        6149 max        6149 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540830.0 ave      540830 max      540830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540830
Ave neighs/atom = 135.20750
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 = 333.256723051431, Press = 2.84005002220562
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17452.537   -17452.537   -17627.341   -17627.341    338.16954    338.16954    44166.155    44166.155      736.447      736.447 
   25000   -17452.888   -17452.888   -17627.277   -17627.277    337.36858    337.36858    44157.571    44157.571    995.83767    995.83767 
Loop time of 89.8513 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.962 ns/day, 24.959 hours/ns, 11.130 timesteps/s
90.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.599     | 89.599     | 89.599     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040983   | 0.040983   | 0.040983   |   0.0 |  0.05
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.19212    | 0.19212    | 0.19212    |   0.0 |  0.21
Other   |            | 0.01954    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6133.00 ave        6133 max        6133 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:      541300.0 ave      541300 max      541300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541300
Ave neighs/atom = 135.32500
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 = 333.24506962542, Press = -1.85135132233185
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17452.888   -17452.888   -17627.277   -17627.277    337.36858    337.36858    44157.571    44157.571    995.83767    995.83767 
   26000   -17453.337   -17453.337   -17627.596   -17627.596    337.11576    337.11576    44208.118    44208.118   -1097.9245   -1097.9245 
Loop time of 93.0323 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.929 ns/day, 25.842 hours/ns, 10.749 timesteps/s
87.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.761     | 92.761     | 92.761     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043188   | 0.043188   | 0.043188   |   0.0 |  0.05
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.20896    | 0.20896    | 0.20896    |   0.0 |  0.22
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:        6173.00 ave        6173 max        6173 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:      541356.0 ave      541356 max      541356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541356
Ave neighs/atom = 135.33900
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 = 333.253307227072, Press = -2.18731464807391
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17453.337   -17453.337   -17627.596   -17627.596    337.11576    337.11576    44208.118    44208.118   -1097.9245   -1097.9245 
   27000   -17453.577   -17453.577    -17628.56    -17628.56    338.51609    338.51609    44211.423    44211.423   -1288.7298   -1288.7298 
Loop time of 91.5281 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.944 ns/day, 25.424 hours/ns, 10.926 timesteps/s
88.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.282     | 91.282     | 91.282     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040591   | 0.040591   | 0.040591   |   0.0 |  0.04
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.18652    | 0.18652    | 0.18652    |   0.0 |  0.20
Other   |            | 0.01935    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6128.00 ave        6128 max        6128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      541126.0 ave      541126 max      541126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541126
Ave neighs/atom = 135.28150
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
44186.9670091081

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0