# 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 3.521391749382019*${_u_distance}
variable latticeconst_converted equal 3.521391749382019*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52139174938202
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_KimKimJung_2017_NiAlTi__MO_478967255435_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 43665.9614516893    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9614516893/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9614516893/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9614516893/(1*1*${_u_distance})
variable      V0_metal equal 43665.9614516893/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43665.9614516893*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43665.9614516893 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    3959.5255    3959.5255 
    1000    -17465.43    -17465.43   -17636.025   -17636.025    330.02728    330.02728    44129.051    44129.051    1692.4911    1692.4911 
Loop time of 148.869 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.580 ns/day, 41.353 hours/ns, 6.717 timesteps/s
79.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 148.61     | 148.61     | 148.61     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037946   | 0.037946   | 0.037946   |   0.0 |  0.03
Output  | 5.07e-05   | 5.07e-05   | 5.07e-05   |   0.0 |  0.00
Modify  | 0.19982    | 0.19982    | 0.19982    |   0.0 |  0.13
Other   |            | 0.01924    |            |       |  0.01

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    -17465.43    -17465.43   -17636.025   -17636.025    330.02728    330.02728    44129.051    44129.051    1692.4911    1692.4911 
    2000   -17475.395   -17475.395   -17634.356   -17634.356    307.51999    307.51999    44152.457    44152.457     686.2421     686.2421 
Loop time of 149.637 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.577 ns/day, 41.566 hours/ns, 6.683 timesteps/s
80.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 149.36     | 149.36     | 149.36     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039064   | 0.039064   | 0.039064   |   0.0 |  0.03
Output  | 7.22e-05   | 7.22e-05   | 7.22e-05   |   0.0 |  0.00
Modify  | 0.19713    | 0.19713    | 0.19713    |   0.0 |  0.13
Other   |            | 0.0388     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6159.00 ave        6159 max        6159 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:      541030.0 ave      541030 max      541030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541030
Ave neighs/atom = 135.25750
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   -17475.395   -17475.395   -17634.356   -17634.356    307.51999    307.51999    44152.457    44152.457     686.2421     686.2421 
    3000   -17474.878   -17474.878   -17633.746   -17633.746    307.34121    307.34121    44163.112    44163.112    244.46327    244.46327 
Loop time of 151.728 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.569 ns/day, 42.147 hours/ns, 6.591 timesteps/s
79.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 151.47     | 151.47     | 151.47     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048036   | 0.048036   | 0.048036   |   0.0 |  0.03
Output  | 3.99e-05   | 3.99e-05   | 3.99e-05   |   0.0 |  0.00
Modify  | 0.17069    | 0.17069    | 0.17069    |   0.0 |  0.11
Other   |            | 0.03882    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6134.00 ave        6134 max        6134 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 = 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   -17474.878   -17474.878   -17633.746   -17633.746    307.34121    307.34121    44163.112    44163.112    244.46327    244.46327 
    4000   -17471.766   -17471.766   -17634.986   -17634.986    315.76117    315.76117    44171.489    44171.489   -64.327457   -64.327457 
Loop time of 148.977 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.580 ns/day, 41.383 hours/ns, 6.712 timesteps/s
80.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 148.74     | 148.74     | 148.74     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039161   | 0.039161   | 0.039161   |   0.0 |  0.03
Output  | 4.84e-05   | 4.84e-05   | 4.84e-05   |   0.0 |  0.00
Modify  | 0.17676    | 0.17676    | 0.17676    |   0.0 |  0.12
Other   |            | 0.01881    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6099.00 ave        6099 max        6099 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:      540998.0 ave      540998 max      540998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540998
Ave neighs/atom = 135.24950
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   -17471.766   -17471.766   -17634.986   -17634.986    315.76117    315.76117    44171.489    44171.489   -64.327457   -64.327457 
    5000   -17476.646   -17476.646   -17635.938   -17635.938    308.16058    308.16058    44171.708    44171.708   -252.92481   -252.92481 
Loop time of 153.023 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.565 ns/day, 42.506 hours/ns, 6.535 timesteps/s
79.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 152.71     | 152.71     | 152.71     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1093     | 0.1093     | 0.1093     |   0.0 |  0.07
Output  | 2.84e-05   | 2.84e-05   | 2.84e-05   |   0.0 |  0.00
Modify  | 0.18265    | 0.18265    | 0.18265    |   0.0 |  0.12
Other   |            | 0.01892    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6157.00 ave        6157 max        6157 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:      540832.0 ave      540832 max      540832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540832
Ave neighs/atom = 135.20800
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 = 310.23777594071, Press = -329.083883330793
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17476.646   -17476.646   -17635.938   -17635.938    308.16058    308.16058    44171.708    44171.708   -252.92481   -252.92481 
    6000   -17470.732   -17470.732   -17633.121   -17633.121    314.15272    314.15272    44206.033    44206.033   -1336.9601   -1336.9601 
Loop time of 154.258 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.560 ns/day, 42.850 hours/ns, 6.483 timesteps/s
78.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 153.88     | 153.88     | 153.88     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079796   | 0.079796   | 0.079796   |   0.0 |  0.05
Output  | 3.13e-05   | 3.13e-05   | 3.13e-05   |   0.0 |  0.00
Modify  | 0.28411    | 0.28411    | 0.28411    |   0.0 |  0.18
Other   |            | 0.01903    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6111.00 ave        6111 max        6111 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:      540782.0 ave      540782 max      540782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540782
Ave neighs/atom = 135.19550
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 = 312.719651865957, Press = -43.7269581110979
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   -17470.732   -17470.732   -17633.121   -17633.121    314.15272    314.15272    44206.033    44206.033   -1336.9601   -1336.9601 
    7000    -17476.47    -17476.47   -17637.072   -17637.072    310.69572    310.69572    44235.966    44235.966   -3006.0904   -3006.0904 
Loop time of 147.104 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.587 ns/day, 40.862 hours/ns, 6.798 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    | 146.86     | 146.86     | 146.86     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038841   | 0.038841   | 0.038841   |   0.0 |  0.03
Output  | 3.51e-05   | 3.51e-05   | 3.51e-05   |   0.0 |  0.00
Modify  | 0.16925    | 0.16925    | 0.16925    |   0.0 |  0.12
Other   |            | 0.0387     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6117.00 ave        6117 max        6117 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:      540790.0 ave      540790 max      540790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540790
Ave neighs/atom = 135.19750
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 = 312.980621471549, Press = -16.9947107059427
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    -17476.47    -17476.47   -17637.072   -17637.072    310.69572    310.69572    44235.966    44235.966   -3006.0904   -3006.0904 
    8000   -17473.415   -17473.415   -17636.107   -17636.107     314.7378     314.7378    44222.673    44222.673   -2310.4738   -2310.4738 
Loop time of 151.661 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.570 ns/day, 42.128 hours/ns, 6.594 timesteps/s
79.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 151.37     | 151.37     | 151.37     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039047   | 0.039047   | 0.039047   |   0.0 |  0.03
Output  | 3.5e-05    | 3.5e-05    | 3.5e-05    |   0.0 |  0.00
Modify  | 0.20332    | 0.20332    | 0.20332    |   0.0 |  0.13
Other   |            | 0.04901    |            |       |  0.03

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:      540486.0 ave      540486 max      540486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540486
Ave neighs/atom = 135.12150
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 = 312.909717620475, Press = 1.77649499144329
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   -17473.415   -17473.415   -17636.107   -17636.107     314.7378     314.7378    44222.673    44222.673   -2310.4738   -2310.4738 
    9000   -17477.288   -17477.288   -17638.439   -17638.439    311.75657    311.75657     44179.74     44179.74   -813.34488   -813.34488 
Loop time of 150.418 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.574 ns/day, 41.783 hours/ns, 6.648 timesteps/s
80.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 150.14     | 150.14     | 150.14     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094532   | 0.094532   | 0.094532   |   0.0 |  0.06
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.16398    | 0.16398    | 0.16398    |   0.0 |  0.11
Other   |            | 0.01887    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6104.00 ave        6104 max        6104 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:      540644.0 ave      540644 max      540644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540644
Ave neighs/atom = 135.16100
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 = 312.666836227076, Press = 3.30890441617476
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   -17477.288   -17477.288   -17638.439   -17638.439    311.75657    311.75657     44179.74     44179.74   -813.34488   -813.34488 
   10000   -17472.137   -17472.137   -17634.699   -17634.699     314.4876     314.4876    44169.605    44169.605   -38.369886   -38.369886 
Loop time of 145.212 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.595 ns/day, 40.337 hours/ns, 6.887 timesteps/s
83.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 144.97     | 144.97     | 144.97     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039194   | 0.039194   | 0.039194   |   0.0 |  0.03
Output  | 2.91e-05   | 2.91e-05   | 2.91e-05   |   0.0 |  0.00
Modify  | 0.18267    | 0.18267    | 0.18267    |   0.0 |  0.13
Other   |            | 0.01901    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6088.00 ave        6088 max        6088 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:      540806.0 ave      540806 max      540806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540806
Ave neighs/atom = 135.20150
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 = 312.7311302273, Press = 4.51307242957598
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   -17472.137   -17472.137   -17634.699   -17634.699     314.4876     314.4876    44169.605    44169.605   -38.369886   -38.369886 
   11000   -17474.546   -17474.546   -17634.707   -17634.707    309.84105    309.84105    44142.977    44142.977    977.00974    977.00974 
Loop time of 142.696 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.605 ns/day, 39.638 hours/ns, 7.008 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    | 141.92     | 141.92     | 141.92     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039981   | 0.039981   | 0.039981   |   0.0 |  0.03
Output  | 0.0034544  | 0.0034544  | 0.0034544  |   0.0 |  0.00
Modify  | 0.69282    | 0.69282    | 0.69282    |   0.0 |  0.49
Other   |            | 0.03903    |            |       |  0.03

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:      540940.0 ave      540940 max      540940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540940
Ave neighs/atom = 135.23500
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 = 312.939599387938, Press = 3.02368937461338
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   -17474.546   -17474.546   -17634.707   -17634.707    309.84105    309.84105    44142.977    44142.977    977.00974    977.00974 
   12000   -17468.022   -17468.022   -17636.678   -17636.678    326.27616    326.27616    44119.592    44119.592    2036.5542    2036.5542 
Loop time of 150.337 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.575 ns/day, 41.760 hours/ns, 6.652 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    | 150.08     | 150.08     | 150.08     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038981   | 0.038981   | 0.038981   |   0.0 |  0.03
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.20257    | 0.20257    | 0.20257    |   0.0 |  0.13
Other   |            | 0.01871    |            |       |  0.01

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:      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 = 313.08805719853, Press = 5.44448048294309
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   -17468.022   -17468.022   -17636.678   -17636.678    326.27616    326.27616    44119.592    44119.592    2036.5542    2036.5542 
   13000   -17476.449   -17476.449   -17636.809   -17636.809    310.22613    310.22613    44066.125    44066.125    4054.0007    4054.0007 
Loop time of 149.168 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.579 ns/day, 41.436 hours/ns, 6.704 timesteps/s
80.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 148.91     | 148.91     | 148.91     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039363   | 0.039363   | 0.039363   |   0.0 |  0.03
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.20213    | 0.20213    | 0.20213    |   0.0 |  0.14
Other   |            | 0.01871    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6186.00 ave        6186 max        6186 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 = 313.171709149151, Press = 0.93788325153264
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   -17476.449   -17476.449   -17636.809   -17636.809    310.22613    310.22613    44066.125    44066.125    4054.0007    4054.0007 
   14000   -17471.243   -17471.243    -17633.47    -17633.47    313.83938    313.83938    44135.188    44135.188    1633.1307    1633.1307 
Loop time of 146.911 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.588 ns/day, 40.809 hours/ns, 6.807 timesteps/s
82.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 146.66     | 146.66     | 146.66     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059645   | 0.059645   | 0.059645   |   0.0 |  0.04
Output  | 3.35e-05   | 3.35e-05   | 3.35e-05   |   0.0 |  0.00
Modify  | 0.16835    | 0.16835    | 0.16835    |   0.0 |  0.11
Other   |            | 0.01891    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6195.00 ave        6195 max        6195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      541274.0 ave      541274 max      541274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541274
Ave neighs/atom = 135.31850
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 = 313.304813535822, Press = -1.910228807978
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   -17471.243   -17471.243    -17633.47    -17633.47    313.83938    313.83938    44135.188    44135.188    1633.1307    1633.1307 
   15000   -17476.904   -17476.904   -17636.926   -17636.926     309.5725     309.5725    44138.261    44138.261    1037.1201    1037.1201 
Loop time of 151.045 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.572 ns/day, 41.957 hours/ns, 6.621 timesteps/s
80.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 150.8      | 150.8      | 150.8      |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039816   | 0.039816   | 0.039816   |   0.0 |  0.03
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.18467    | 0.18467    | 0.18467    |   0.0 |  0.12
Other   |            | 0.02411    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6165.00 ave        6165 max        6165 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:      541028.0 ave      541028 max      541028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541028
Ave neighs/atom = 135.25700
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 = 313.40658300442, Press = -1.89542844157555
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   -17476.904   -17476.904   -17636.926   -17636.926     309.5725     309.5725    44138.261    44138.261    1037.1201    1037.1201 
   16000   -17472.096   -17472.096   -17636.039   -17636.039    317.15759    317.15759    44157.083    44157.083    502.25521    502.25521 
Loop time of 155.025 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.557 ns/day, 43.063 hours/ns, 6.451 timesteps/s
78.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 154.78     | 154.78     | 154.78     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039351   | 0.039351   | 0.039351   |   0.0 |  0.03
Output  | 4.92e-05   | 4.92e-05   | 4.92e-05   |   0.0 |  0.00
Modify  | 0.18749    | 0.18749    | 0.18749    |   0.0 |  0.12
Other   |            | 0.01906    |            |       |  0.01

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:      540982.0 ave      540982 max      540982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540982
Ave neighs/atom = 135.24550
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 = 313.351426835892, Press = -3.54395927772814
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   -17472.096   -17472.096   -17636.039   -17636.039    317.15759    317.15759    44157.083    44157.083    502.25521    502.25521 
   17000   -17476.127   -17476.127   -17635.551   -17635.551    308.41686    308.41686     44182.34     44182.34   -709.89072   -709.89072 
Loop time of 149.745 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.577 ns/day, 41.596 hours/ns, 6.678 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    | 149.44     | 149.44     | 149.44     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059573   | 0.059573   | 0.059573   |   0.0 |  0.04
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.20264    | 0.20264    | 0.20264    |   0.0 |  0.14
Other   |            | 0.03886    |            |       |  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:      540842.0 ave      540842 max      540842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540842
Ave neighs/atom = 135.21050
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 = 313.372154903221, Press = -6.33408711446069
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   -17476.127   -17476.127   -17635.551   -17635.551    308.41686    308.41686     44182.34     44182.34   -709.89072   -709.89072 
   18000   -17473.024   -17473.024   -17634.686   -17634.686    312.74488    312.74488     44237.88     44237.88   -2814.5173   -2814.5173 
Loop time of 149.352 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.578 ns/day, 41.487 hours/ns, 6.696 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    | 149.07     | 149.07     | 149.07     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039179   | 0.039179   | 0.039179   |   0.0 |  0.03
Output  | 3.97e-05   | 3.97e-05   | 3.97e-05   |   0.0 |  0.00
Modify  | 0.20214    | 0.20214    | 0.20214    |   0.0 |  0.14
Other   |            | 0.03897    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6107.00 ave        6107 max        6107 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:      540866.0 ave      540866 max      540866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540866
Ave neighs/atom = 135.21650
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 = 313.347917790318, Press = -5.89085711118263
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   -17473.024   -17473.024   -17634.686   -17634.686    312.74488    312.74488     44237.88     44237.88   -2814.5173   -2814.5173 
   19000   -17474.996   -17474.996   -17634.126   -17634.126     307.8463     307.8463     44219.73     44219.73   -2139.6505   -2139.6505 
Loop time of 155.082 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.557 ns/day, 43.078 hours/ns, 6.448 timesteps/s
78.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 154.74     | 154.74     | 154.74     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039297   | 0.039297   | 0.039297   |   0.0 |  0.03
Output  | 3.32e-05   | 3.32e-05   | 3.32e-05   |   0.0 |  0.00
Modify  | 0.2833     | 0.2833     | 0.2833     |   0.0 |  0.18
Other   |            | 0.0189     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6119.00 ave        6119 max        6119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540640.0 ave      540640 max      540640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540640
Ave neighs/atom = 135.16000
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 = 313.345868218895, Press = -1.33839335345435
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   -17474.996   -17474.996   -17634.126   -17634.126     307.8463     307.8463     44219.73     44219.73   -2139.6505   -2139.6505 
   20000   -17468.181   -17468.181   -17632.141   -17632.141     317.1903     317.1903    44217.455    44217.455   -1693.3375   -1693.3375 
Loop time of 153.305 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.564 ns/day, 42.585 hours/ns, 6.523 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    | 153.06     | 153.06     | 153.06     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039113   | 0.039113   | 0.039113   |   0.0 |  0.03
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.18268    | 0.18268    | 0.18268    |   0.0 |  0.12
Other   |            | 0.01886    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6113.00 ave        6113 max        6113 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540650.0 ave      540650 max      540650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540650
Ave neighs/atom = 135.16250
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 = 313.406208442551, Press = 0.239667984973912
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   -17468.181   -17468.181   -17632.141   -17632.141     317.1903     317.1903    44217.455    44217.455   -1693.3375   -1693.3375 
   21000   -17474.806   -17474.806   -17635.371   -17635.371    310.62292    310.62292    44194.956    44194.956   -1204.7489   -1204.7489 
Loop time of 145.348 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.594 ns/day, 40.374 hours/ns, 6.880 timesteps/s
82.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 145.06     | 145.06     | 145.06     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059124   | 0.059124   | 0.059124   |   0.0 |  0.04
Output  | 6.54e-05   | 6.54e-05   | 6.54e-05   |   0.0 |  0.00
Modify  | 0.21272    | 0.21272    | 0.21272    |   0.0 |  0.15
Other   |            | 0.01893    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6155.00 ave        6155 max        6155 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540840.0 ave      540840 max      540840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540840
Ave neighs/atom = 135.21000
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 = 313.506786684306, Press = 1.46814189551966
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   -17474.806   -17474.806   -17635.371   -17635.371    310.62292    310.62292    44194.956    44194.956   -1204.7489   -1204.7489 
   22000   -17468.695   -17468.695   -17633.846   -17633.846    319.49649    319.49649    44184.846    44184.846   -531.81461   -531.81461 
Loop time of 154.251 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.560 ns/day, 42.847 hours/ns, 6.483 timesteps/s
78.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 153.99     | 153.99     | 153.99     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038957   | 0.038957   | 0.038957   |   0.0 |  0.03
Output  | 2.87e-05   | 2.87e-05   | 2.87e-05   |   0.0 |  0.00
Modify  | 0.20214    | 0.20214    | 0.20214    |   0.0 |  0.13
Other   |            | 0.01874    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6095.00 ave        6095 max        6095 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:      540822.0 ave      540822 max      540822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540822
Ave neighs/atom = 135.20550
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 = 313.535673619402, Press = 1.31721146998817
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 
   22000   -17468.695   -17468.695   -17633.846   -17633.846    319.49649    319.49649    44184.846    44184.846   -531.81461   -531.81461 
   23000   -17474.002   -17474.002   -17637.326   -17637.326    315.96157    315.96157    44154.003    44154.003    431.36169    431.36169 
Loop time of 137.331 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.629 ns/day, 38.148 hours/ns, 7.282 timesteps/s
88.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 137.03     | 137.03     | 137.03     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03928    | 0.03928    | 0.03928    |   0.0 |  0.03
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.22244    | 0.22244    | 0.22244    |   0.0 |  0.16
Other   |            | 0.0388     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6112.00 ave        6112 max        6112 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 = 313.465315973048, Press = 1.99073240501077
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 
   23000   -17474.002   -17474.002   -17637.326   -17637.326    315.96157    315.96157    44154.003    44154.003    431.36169    431.36169 
   24000   -17480.901   -17480.901   -17640.973   -17640.973    309.66998    309.66998    44092.674    44092.674    2412.5799    2412.5799 
Loop time of 135.864 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.636 ns/day, 37.740 hours/ns, 7.360 timesteps/s
88.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.62     | 135.62     | 135.62     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039447   | 0.039447   | 0.039447   |   0.0 |  0.03
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.1872     | 0.1872     | 0.1872     |   0.0 |  0.14
Other   |            | 0.01999    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6095.00 ave        6095 max        6095 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 = 313.402939226534, Press = 2.61782334947272
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 
   24000   -17480.901   -17480.901   -17640.973   -17640.973    309.66998    309.66998    44092.674    44092.674    2412.5799    2412.5799 
   25000   -17471.441   -17471.441   -17638.402   -17638.402    322.99841    322.99841    44101.022    44101.022    2639.0662    2639.0662 
Loop time of 139.731 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.618 ns/day, 38.814 hours/ns, 7.157 timesteps/s
87.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.49     | 139.49     | 139.49     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039561   | 0.039561   | 0.039561   |   0.0 |  0.03
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.18101    | 0.18101    | 0.18101    |   0.0 |  0.13
Other   |            | 0.01905    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6192.00 ave        6192 max        6192 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:      541190.0 ave      541190 max      541190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541190
Ave neighs/atom = 135.29750
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 = 313.331872456012, Press = 0.377308883683126
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 
   25000   -17471.441   -17471.441   -17638.402   -17638.402    322.99841    322.99841    44101.022    44101.022    2639.0662    2639.0662 
   26000   -17478.201   -17478.201    -17638.38    -17638.38    309.87751    309.87751    44120.149    44120.149    1657.9038    1657.9038 
Loop time of 136.998 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.631 ns/day, 38.055 hours/ns, 7.299 timesteps/s
88.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.78     | 136.78     | 136.78     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039591   | 0.039591   | 0.039591   |   0.0 |  0.03
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.16386    | 0.16386    | 0.16386    |   0.0 |  0.12
Other   |            | 0.01889    |            |       |  0.01

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:      541132.0 ave      541132 max      541132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541132
Ave neighs/atom = 135.28300
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 = 313.242261884121, Press = -0.910674681690929
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 
   26000   -17478.201   -17478.201    -17638.38    -17638.38    309.87751    309.87751    44120.149    44120.149    1657.9038    1657.9038 
   27000   -17475.171   -17475.171   -17636.867   -17636.867    312.81246    312.81246    44142.134    44142.134    930.40882    930.40882 
Loop time of 139.167 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.621 ns/day, 38.658 hours/ns, 7.186 timesteps/s
87.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.95     | 138.95     | 138.95     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039562   | 0.039562   | 0.039562   |   0.0 |  0.03
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.16264    | 0.16264    | 0.16264    |   0.0 |  0.12
Other   |            | 0.01877    |            |       |  0.01

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:      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 = 313.186912155037, Press = -1.70590187507984
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 
   27000   -17475.171   -17475.171   -17636.867   -17636.867    312.81246    312.81246    44142.134    44142.134    930.40882    930.40882 
   28000   -17479.069   -17479.069    -17640.43    -17640.43    312.16383    312.16383    44163.985    44163.985   -357.61911   -357.61911 
Loop time of 137.968 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.626 ns/day, 38.325 hours/ns, 7.248 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    | 137.71     | 137.71     | 137.71     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059451   | 0.059451   | 0.059451   |   0.0 |  0.04
Output  | 2.62e-05   | 2.62e-05   | 2.62e-05   |   0.0 |  0.00
Modify  | 0.18414    | 0.18414    | 0.18414    |   0.0 |  0.13
Other   |            | 0.01868    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6115.00 ave        6115 max        6115 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:      540998.0 ave      540998 max      540998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540998
Ave neighs/atom = 135.24950
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 = 313.187216979642, Press = -1.89142392227297
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 
   28000   -17479.069   -17479.069    -17640.43    -17640.43    312.16383    312.16383    44163.985    44163.985   -357.61911   -357.61911 
   29000   -17472.376   -17472.376   -17635.808   -17635.808    316.17051    316.17051    44192.923    44192.923   -1106.7864   -1106.7864 
Loop time of 139.321 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.620 ns/day, 38.700 hours/ns, 7.178 timesteps/s
86.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.06     | 139.06     | 139.06     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059783   | 0.059783   | 0.059783   |   0.0 |  0.04
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.18408    | 0.18408    | 0.18408    |   0.0 |  0.13
Other   |            | 0.01893    |            |       |  0.01

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:      540816.0 ave      540816 max      540816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540816
Ave neighs/atom = 135.20400
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 = 313.127916318001, Press = -2.34981253393804
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 
   29000   -17472.376   -17472.376   -17635.808   -17635.808    316.17051    316.17051    44192.923    44192.923   -1106.7864   -1106.7864 
   30000   -17475.011   -17475.011   -17635.838   -17635.838    311.13245    311.13245    44228.145    44228.145   -2622.4767   -2622.4767 
Loop time of 134.338 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.643 ns/day, 37.316 hours/ns, 7.444 timesteps/s
90.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.1      | 134.1      | 134.1      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039106   | 0.039106   | 0.039106   |   0.0 |  0.03
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.16297    | 0.16297    | 0.16297    |   0.0 |  0.12
Other   |            | 0.03881    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6071.00 ave        6071 max        6071 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:      540930.0 ave      540930 max      540930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540930
Ave neighs/atom = 135.23250
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 = 313.153112523142, Press = -2.62721038077567
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 
   30000   -17475.011   -17475.011   -17635.838   -17635.838    311.13245    311.13245    44228.145    44228.145   -2622.4767   -2622.4767 
   31000   -17471.479   -17471.479   -17635.225   -17635.225    316.77787    316.77787    44257.386    44257.386   -3655.9588   -3655.9588 
Loop time of 135.638 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.637 ns/day, 37.677 hours/ns, 7.373 timesteps/s
89.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.39     | 135.39     | 135.39     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064685   | 0.064685   | 0.064685   |   0.0 |  0.05
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.16457    | 0.16457    | 0.16457    |   0.0 |  0.12
Other   |            | 0.01906    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6161.00 ave        6161 max        6161 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:      540760.0 ave      540760 max      540760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540760
Ave neighs/atom = 135.19000
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 = 313.1770310101, Press = -0.613245708933049
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 
   31000   -17471.479   -17471.479   -17635.225   -17635.225    316.77787    316.77787    44257.386    44257.386   -3655.9588   -3655.9588 
   32000   -17474.596   -17474.596    -17633.52    -17633.52    307.44981    307.44981    44194.884    44194.884   -1078.4524   -1078.4524 
Loop time of 141.64 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.610 ns/day, 39.344 hours/ns, 7.060 timesteps/s
85.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.42     | 141.42     | 141.42     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038818   | 0.038818   | 0.038818   |   0.0 |  0.03
Output  | 2.88e-05   | 2.88e-05   | 2.88e-05   |   0.0 |  0.00
Modify  | 0.16431    | 0.16431    | 0.16431    |   0.0 |  0.12
Other   |            | 0.01889    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6003.00 ave        6003 max        6003 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:      540556.0 ave      540556 max      540556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540556
Ave neighs/atom = 135.13900
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 = 313.173767755, Press = 0.586206265313296
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 
   32000   -17474.596   -17474.596    -17633.52    -17633.52    307.44981    307.44981    44194.884    44194.884   -1078.4524   -1078.4524 
   33000   -17469.584   -17469.584   -17633.413   -17633.413     316.9386     316.9386    44191.075    44191.075   -710.67644   -710.67644 
Loop time of 135.193 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.639 ns/day, 37.554 hours/ns, 7.397 timesteps/s
89.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.93     | 134.93     | 134.93     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059216   | 0.059216   | 0.059216   |   0.0 |  0.04
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.16605    | 0.16605    | 0.16605    |   0.0 |  0.12
Other   |            | 0.03876    |            |       |  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:      540810.0 ave      540810 max      540810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540810
Ave neighs/atom = 135.20250
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 = 313.25709011276, Press = 1.04749189888312
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 
   33000   -17469.584   -17469.584   -17633.413   -17633.413     316.9386     316.9386    44191.075    44191.075   -710.67644   -710.67644 
   34000   -17470.853   -17470.853   -17635.082   -17635.082    317.71144    317.71144    44170.437    44170.437   -45.458176   -45.458176 
Loop time of 135.919 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.636 ns/day, 37.755 hours/ns, 7.357 timesteps/s
88.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.63     | 135.63     | 135.63     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059043   | 0.059043   | 0.059043   |   0.0 |  0.04
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.20272    | 0.20272    | 0.20272    |   0.0 |  0.15
Other   |            | 0.02823    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6109.00 ave        6109 max        6109 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:      540892.0 ave      540892 max      540892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540892
Ave neighs/atom = 135.22300
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 = 313.251669982514, Press = 1.44878621166658
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 
   34000   -17470.853   -17470.853   -17635.082   -17635.082    317.71144    317.71144    44170.437    44170.437   -45.458176   -45.458176 
   35000   -17473.202   -17473.202   -17634.617   -17634.617     312.2679     312.2679    44141.455    44141.455    1166.0548    1166.0548 
Loop time of 155.039 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.557 ns/day, 43.067 hours/ns, 6.450 timesteps/s
77.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 154.78     | 154.78     | 154.78     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039711   | 0.039711   | 0.039711   |   0.0 |  0.03
Output  | 2.83e-05   | 2.83e-05   | 2.83e-05   |   0.0 |  0.00
Modify  | 0.20372    | 0.20372    | 0.20372    |   0.0 |  0.13
Other   |            | 0.01889    |            |       |  0.01

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:      540834.0 ave      540834 max      540834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540834
Ave neighs/atom = 135.20850
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 = 313.175648016976, Press = 2.42016490143556
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 
   35000   -17473.202   -17473.202   -17634.617   -17634.617     312.2679     312.2679    44141.455    44141.455    1166.0548    1166.0548 
   36000   -17473.302   -17473.302    -17636.27    -17636.27    315.27247    315.27247    44106.588    44106.588     2411.713     2411.713 
Loop time of 182.273 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.474 ns/day, 50.631 hours/ns, 5.486 timesteps/s
66.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 181.98     | 181.98     | 181.98     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039779   | 0.039779   | 0.039779   |   0.0 |  0.02
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.23945    | 0.23945    | 0.23945    |   0.0 |  0.13
Other   |            | 0.01892    |            |       |  0.01

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:      540966.0 ave      540966 max      540966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540966
Ave neighs/atom = 135.24150
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 = 313.1205348707, Press = 2.3308515169209
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 
   36000   -17473.302   -17473.302    -17636.27    -17636.27    315.27247    315.27247    44106.588    44106.588     2411.713     2411.713 
   37000   -17474.646   -17474.646   -17634.055   -17634.055    308.38746    308.38746     44128.78     44128.78    1700.2475    1700.2475 
Loop time of 190.889 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.453 ns/day, 53.025 hours/ns, 5.239 timesteps/s
63.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 190.56     | 190.56     | 190.56     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061387   | 0.061387   | 0.061387   |   0.0 |  0.03
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.22795    | 0.22795    | 0.22795    |   0.0 |  0.12
Other   |            | 0.03969    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6177.00 ave        6177 max        6177 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"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.126137913218, Press = 0.393013991369661
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 
   37000   -17474.646   -17474.646   -17634.055   -17634.055    308.38746    308.38746     44128.78     44128.78    1700.2475    1700.2475 
   38000   -17468.687   -17468.687   -17630.804   -17630.804    313.62692    313.62692    44133.386    44133.386    1894.8656    1894.8656 
Loop time of 190.308 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.454 ns/day, 52.863 hours/ns, 5.255 timesteps/s
63.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 190        | 190        | 190        |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039714   | 0.039714   | 0.039714   |   0.0 |  0.02
Output  | 2.64e-05   | 2.64e-05   | 2.64e-05   |   0.0 |  0.00
Modify  | 0.25276    | 0.25276    | 0.25276    |   0.0 |  0.13
Other   |            | 0.01886    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6104.00 ave        6104 max        6104 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:      541076.0 ave      541076 max      541076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541076
Ave neighs/atom = 135.26900
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
44166.3563971551

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0