# 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 3.5213917642831802*${_u_distance}
variable latticeconst_converted equal 3.5213917642831802*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52139176428318
Lattice spacing in x,y,z = 3.5213918 3.5213918 3.5213918
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213918 35.213918 35.213918)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.002 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_AsadiZaeemNouranian_2015_Ni__MO_700541006254_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 43665.9620060214    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9620060214/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9620060214/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9620060214/(1*1*${_u_distance})
variable      V0_metal equal 43665.9620060214/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43665.9620060214*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43665.9620060214 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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17627.791   -17627.791       -17800       -17800       333.15       333.15    43665.962    43665.962    4212.4193    4212.4193 
    1000   -17444.252   -17444.252   -17614.792   -17614.792    329.92152    329.92152    44141.496    44141.496    100.79116    100.79116 
Loop time of 80.6591 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.071 ns/day, 22.405 hours/ns, 12.398 timesteps/s
82.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.448     | 80.448     | 80.448     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03743    | 0.03743    | 0.03743    |   0.0 |  0.05
Output  | 3.77e-05   | 3.77e-05   | 3.77e-05   |   0.0 |  0.00
Modify  | 0.1557     | 0.1557     | 0.1557     |   0.0 |  0.19
Other   |            | 0.01828    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17444.252   -17444.252   -17614.792   -17614.792    329.92152    329.92152    44141.496    44141.496    100.79116    100.79116 
    2000   -17453.894   -17453.894   -17632.079   -17632.079    344.71128    344.71128    44157.033    44157.033   -1742.1524   -1742.1524 
Loop time of 84.8546 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.018 ns/day, 23.571 hours/ns, 11.785 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    | 84.574     | 84.574     | 84.574     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057427   | 0.057427   | 0.057427   |   0.0 |  0.07
Output  | 4.38e-05   | 4.38e-05   | 4.38e-05   |   0.0 |  0.00
Modify  | 0.18509    | 0.18509    | 0.18509    |   0.0 |  0.22
Other   |            | 0.0382     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314638.0 ave      314638 max      314638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314638
Ave neighs/atom = 78.659500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17453.894   -17453.894   -17632.079   -17632.079    344.71128    344.71128    44157.033    44157.033   -1742.1524   -1742.1524 
    3000   -17453.588   -17453.588   -17628.829   -17628.829    339.01654    339.01654    44123.429    44123.429   -68.615511   -68.615511 
Loop time of 84.8607 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.018 ns/day, 23.572 hours/ns, 11.784 timesteps/s
82.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.602     | 84.602     | 84.602     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037866   | 0.037866   | 0.037866   |   0.0 |  0.04
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.20227    | 0.20227    | 0.20227    |   0.0 |  0.24
Other   |            | 0.01822    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314440.0 ave      314440 max      314440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314440
Ave neighs/atom = 78.610000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17453.588   -17453.588   -17628.829   -17628.829    339.01654    339.01654    44123.429    44123.429   -68.615511   -68.615511 
    4000    -17451.01    -17451.01   -17622.251   -17622.251    331.27654    331.27654    44112.661    44112.661    755.32652    755.32652 
Loop time of 87.7434 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.985 ns/day, 24.373 hours/ns, 11.397 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    | 87.491     | 87.491     | 87.491     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037445   | 0.037445   | 0.037445   |   0.0 |  0.04
Output  | 4.48e-05   | 4.48e-05   | 4.48e-05   |   0.0 |  0.00
Modify  | 0.19621    | 0.19621    | 0.19621    |   0.0 |  0.22
Other   |            | 0.01831    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314408.0 ave      314408 max      314408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314408
Ave neighs/atom = 78.602000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -17451.01    -17451.01   -17622.251   -17622.251    331.27654    331.27654    44112.661    44112.661    755.32652    755.32652 
    5000   -17456.046   -17456.046   -17626.584   -17626.584    329.91743    329.91743    44123.225    44123.225   -33.466777   -33.466777 
Loop time of 84.3214 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.025 ns/day, 23.423 hours/ns, 11.859 timesteps/s
82.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.105     | 84.105     | 84.105     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037612   | 0.037612   | 0.037612   |   0.0 |  0.04
Output  | 3.4e-05    | 3.4e-05    | 3.4e-05    |   0.0 |  0.00
Modify  | 0.15996    | 0.15996    | 0.15996    |   0.0 |  0.19
Other   |            | 0.01833    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314584.0 ave      314584 max      314584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314584
Ave neighs/atom = 78.646000
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 = 331.438315070784, Press = -430.951646044022
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17456.046   -17456.046   -17626.584   -17626.584    329.91743    329.91743    44123.225    44123.225   -33.466777   -33.466777 
    6000   -17449.861   -17449.861   -17623.866   -17623.866    336.62574    336.62574    44165.308    44165.308   -1455.2134   -1455.2134 
Loop time of 87.3091 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.990 ns/day, 24.253 hours/ns, 11.454 timesteps/s
79.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.036     | 87.036     | 87.036     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057201   | 0.057201   | 0.057201   |   0.0 |  0.07
Output  | 3.43e-05   | 3.43e-05   | 3.43e-05   |   0.0 |  0.00
Modify  | 0.1981     | 0.1981     | 0.1981     |   0.0 |  0.23
Other   |            | 0.01817    |            |       |  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:      314486.0 ave      314486 max      314486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314486
Ave neighs/atom = 78.621500
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 = 332.706774661749, Press = -17.0029863663075
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17449.861   -17449.861   -17623.866   -17623.866    336.62574    336.62574    44165.308    44165.308   -1455.2134   -1455.2134 
    7000   -17455.495   -17455.495   -17629.907   -17629.907    337.41273    337.41273    44116.513    44116.513    111.42302    111.42302 
Loop time of 86.3206 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.001 ns/day, 23.978 hours/ns, 11.585 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    | 86.046     | 86.046     | 86.046     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03731    | 0.03731    | 0.03731    |   0.0 |  0.04
Output  | 4.99e-05   | 4.99e-05   | 4.99e-05   |   0.0 |  0.00
Modify  | 0.21893    | 0.21893    | 0.21893    |   0.0 |  0.25
Other   |            | 0.0182     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314520.0 ave      314520 max      314520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314520
Ave neighs/atom = 78.630000
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 = 332.960509445818, Press = 21.6945372270744
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17455.495   -17455.495   -17629.907   -17629.907    337.41273    337.41273    44116.513    44116.513    111.42302    111.42302 
    8000   -17452.295   -17452.295   -17626.972   -17626.972      337.925      337.925    44059.458    44059.458    2717.2283    2717.2283 
Loop time of 89.2374 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.968 ns/day, 24.788 hours/ns, 11.206 timesteps/s
78.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.934     | 88.934     | 88.934     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037835   | 0.037835   | 0.037835   |   0.0 |  0.04
Output  | 3.44e-05   | 3.44e-05   | 3.44e-05   |   0.0 |  0.00
Modify  | 0.22732    | 0.22732    | 0.22732    |   0.0 |  0.25
Other   |            | 0.03826    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314430.0 ave      314430 max      314430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314430
Ave neighs/atom = 78.607500
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 = 332.864558786768, Press = -6.41906566452849
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17452.295   -17452.295   -17626.972   -17626.972      337.925      337.925    44059.458    44059.458    2717.2283    2717.2283 
    9000   -17459.039   -17459.039   -17627.731   -17627.731    326.34624    326.34624    44120.892    44120.892   -59.086437   -59.086437 
Loop time of 87.3893 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.989 ns/day, 24.275 hours/ns, 11.443 timesteps/s
79.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.073     | 87.073     | 87.073     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05772    | 0.05772    | 0.05772    |   0.0 |  0.07
Output  | 2.66e-05   | 2.66e-05   | 2.66e-05   |   0.0 |  0.00
Modify  | 0.2406     | 0.2406     | 0.2406     |   0.0 |  0.28
Other   |            | 0.01806    |            |       |  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:      314602.0 ave      314602 max      314602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314602
Ave neighs/atom = 78.650500
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 = 332.369830325023, Press = -17.6868182439305
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17459.039   -17459.039   -17627.731   -17627.731    326.34624    326.34624    44120.892    44120.892   -59.086437   -59.086437 
   10000   -17454.306   -17454.306   -17627.407   -17627.407    334.87621    334.87621    44147.971    44147.971   -1062.1691   -1062.1691 
Loop time of 86.4113 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.000 ns/day, 24.003 hours/ns, 11.573 timesteps/s
80.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.143     | 86.143     | 86.143     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037363   | 0.037363   | 0.037363   |   0.0 |  0.04
Output  | 2.79e-05   | 2.79e-05   | 2.79e-05   |   0.0 |  0.00
Modify  | 0.21315    | 0.21315    | 0.21315    |   0.0 |  0.25
Other   |            | 0.01802    |            |       |  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:      314426.0 ave      314426 max      314426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314426
Ave neighs/atom = 78.606500
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 = 332.463990676469, Press = -3.53136396409595
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17454.306   -17454.306   -17627.407   -17627.407    334.87621    334.87621    44147.971    44147.971   -1062.1691   -1062.1691 
   11000   -17448.018   -17448.018    -17622.56    -17622.56    337.66352    337.66352    44129.114    44129.114    223.06897    223.06897 
Loop time of 89.1919 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.969 ns/day, 24.776 hours/ns, 11.212 timesteps/s
77.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.853     | 88.853     | 88.853     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067461   | 0.067461   | 0.067461   |   0.0 |  0.08
Output  | 3.36e-05   | 3.36e-05   | 3.36e-05   |   0.0 |  0.00
Modify  | 0.2538     | 0.2538     | 0.2538     |   0.0 |  0.28
Other   |            | 0.01807    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314370.0 ave      314370 max      314370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314370
Ave neighs/atom = 78.592500
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 = 332.749064454498, Press = -0.464564679981725
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17448.018   -17448.018    -17622.56    -17622.56    337.66352    337.66352    44129.114    44129.114    223.06897    223.06897 
   12000   -17454.231   -17454.231   -17626.775   -17626.775    333.79914    333.79914    44112.832    44112.832    523.49466    523.49466 
Loop time of 85.2802 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.013 ns/day, 23.689 hours/ns, 11.726 timesteps/s
81.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.004     | 85.004     | 85.004     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057548   | 0.057548   | 0.057548   |   0.0 |  0.07
Output  | 3.4e-05    | 3.4e-05    | 3.4e-05    |   0.0 |  0.00
Modify  | 0.20033    | 0.20033    | 0.20033    |   0.0 |  0.23
Other   |            | 0.01803    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        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:      314496.0 ave      314496 max      314496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314496
Ave neighs/atom = 78.624000
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 = 332.971018545279, Press = -4.30048036852161
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17454.231   -17454.231   -17626.775   -17626.775    333.79914    333.79914    44112.832    44112.832    523.49466    523.49466 
   13000   -17449.311   -17449.311   -17621.745   -17621.745    333.58476    333.58476    44146.229    44146.229   -448.49213   -448.49213 
Loop time of 81.4261 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.061 ns/day, 22.618 hours/ns, 12.281 timesteps/s
85.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.155     | 81.155     | 81.155     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057908   | 0.057908   | 0.057908   |   0.0 |  0.07
Output  | 2.69e-05   | 2.69e-05   | 2.69e-05   |   0.0 |  0.00
Modify  | 0.18221    | 0.18221    | 0.18221    |   0.0 |  0.22
Other   |            | 0.03134    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314370.0 ave      314370 max      314370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314370
Ave neighs/atom = 78.592500
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 = 333.157005166885, Press = -3.73979966140371
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17449.311   -17449.311   -17621.745   -17621.745    333.58476    333.58476    44146.229    44146.229   -448.49213   -448.49213 
   14000   -17458.423   -17458.423   -17631.068   -17631.068    333.99364    333.99364      44132.2      44132.2   -714.97102   -714.97102 
Loop time of 79.7607 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.083 ns/day, 22.156 hours/ns, 12.537 timesteps/s
87.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.452     | 79.452     | 79.452     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059601   | 0.059601   | 0.059601   |   0.0 |  0.07
Output  | 3.43e-05   | 3.43e-05   | 3.43e-05   |   0.0 |  0.00
Modify  | 0.23123    | 0.23123    | 0.23123    |   0.0 |  0.29
Other   |            | 0.0182     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314394.0 ave      314394 max      314394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314394
Ave neighs/atom = 78.598500
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 = 333.126277971155, Press = -0.887704446029576
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17458.423   -17458.423   -17631.068   -17631.068    333.99364    333.99364      44132.2      44132.2   -714.97102   -714.97102 
   15000   -17452.394   -17452.394   -17624.918   -17624.918    333.75885    333.75885    44105.774    44105.774      951.348      951.348 
Loop time of 80.809 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.069 ns/day, 22.447 hours/ns, 12.375 timesteps/s
86.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.591     | 80.591     | 80.591     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037399   | 0.037399   | 0.037399   |   0.0 |  0.05
Output  | 3.45e-05   | 3.45e-05   | 3.45e-05   |   0.0 |  0.00
Modify  | 0.16192    | 0.16192    | 0.16192    |   0.0 |  0.20
Other   |            | 0.0182     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314370.0 ave      314370 max      314370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314370
Ave neighs/atom = 78.592500
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 = 332.911134419849, Press = -0.445427928847432
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17452.394   -17452.394   -17624.918   -17624.918    333.75885    333.75885    44105.774    44105.774      951.348      951.348 
   16000   -17455.614   -17455.614   -17628.392   -17628.392    334.25082    334.25082    44106.919    44106.919    662.33833    662.33833 
Loop time of 83.6201 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.033 ns/day, 23.228 hours/ns, 11.959 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    | 83.377     | 83.377     | 83.377     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043258   | 0.043258   | 0.043258   |   0.0 |  0.05
Output  | 3.4e-05    | 3.4e-05    | 3.4e-05    |   0.0 |  0.00
Modify  | 0.18166    | 0.18166    | 0.18166    |   0.0 |  0.22
Other   |            | 0.0181     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        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:      314544.0 ave      314544 max      314544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314544
Ave neighs/atom = 78.636000
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 = 332.917872499091, Press = -5.69393542691752
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17455.614   -17455.614   -17628.392   -17628.392    334.25082    334.25082    44106.919    44106.919    662.33833    662.33833 
   17000   -17451.379   -17451.379   -17624.633   -17624.633     335.1715     335.1715    44182.339    44182.339   -2247.5472   -2247.5472 
Loop time of 82.4348 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.048 ns/day, 22.899 hours/ns, 12.131 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    | 82.177     | 82.177     | 82.177     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05768    | 0.05768    | 0.05768    |   0.0 |  0.07
Output  | 2.75e-05   | 2.75e-05   | 2.75e-05   |   0.0 |  0.00
Modify  | 0.18166    | 0.18166    | 0.18166    |   0.0 |  0.22
Other   |            | 0.01806    |            |       |  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:      314426.0 ave      314426 max      314426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314426
Ave neighs/atom = 78.606500
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 = 332.917918028365, Press = -4.01938258672125
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17451.379   -17451.379   -17624.633   -17624.633     335.1715     335.1715    44182.339    44182.339   -2247.5472   -2247.5472 
   18000   -17448.582   -17448.582   -17620.757   -17620.757    333.08402    333.08402     44157.72     44157.72   -754.71908   -754.71908 
Loop time of 78.676 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.098 ns/day, 21.854 hours/ns, 12.710 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    | 78.439     | 78.439     | 78.439     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037662   | 0.037662   | 0.037662   |   0.0 |  0.05
Output  | 3.47e-05   | 3.47e-05   | 3.47e-05   |   0.0 |  0.00
Modify  | 0.18105    | 0.18105    | 0.18105    |   0.0 |  0.23
Other   |            | 0.01804    |            |       |  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:      314390.0 ave      314390 max      314390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314390
Ave neighs/atom = 78.597500
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 = 333.021403275646, Press = 2.74419951135431
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17448.582   -17448.582   -17620.757   -17620.757    333.08402    333.08402     44157.72     44157.72   -754.71908   -754.71908 
   19000   -17454.297   -17454.297   -17627.597   -17627.597    335.26114    335.26114    44086.206    44086.206    1570.8984    1570.8984 
Loop time of 79.8029 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.083 ns/day, 22.167 hours/ns, 12.531 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    | 79.535     | 79.535     | 79.535     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048182   | 0.048182   | 0.048182   |   0.0 |  0.06
Output  | 3.47e-05   | 3.47e-05   | 3.47e-05   |   0.0 |  0.00
Modify  | 0.20091    | 0.20091    | 0.20091    |   0.0 |  0.25
Other   |            | 0.01826    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314416.0 ave      314416 max      314416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314416
Ave neighs/atom = 78.604000
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 = 333.120503362541, Press = 0.752369048323966
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17454.297   -17454.297   -17627.597   -17627.597    335.26114    335.26114    44086.206    44086.206    1570.8984    1570.8984 
   20000   -17449.645   -17449.645    -17624.56    -17624.56     338.3843     338.3843     44115.06     44115.06    601.21546    601.21546 
Loop time of 83.1538 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.039 ns/day, 23.098 hours/ns, 12.026 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    | 82.908     | 82.908     | 82.908     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037462   | 0.037462   | 0.037462   |   0.0 |  0.05
Output  | 3.5e-05    | 3.5e-05    | 3.5e-05    |   0.0 |  0.00
Modify  | 0.19001    | 0.19001    | 0.19001    |   0.0 |  0.23
Other   |            | 0.01799    |            |       |  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:      314484.0 ave      314484 max      314484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314484
Ave neighs/atom = 78.621000
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 = 333.228000506594, Press = -3.64593264636535
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17449.645   -17449.645    -17624.56    -17624.56     338.3843     338.3843     44115.06     44115.06    601.21546    601.21546 
   21000   -17455.481   -17455.481   -17626.651   -17626.651    331.14127    331.14127    44158.479    44158.479   -1519.9506   -1519.9506 
Loop time of 81.9915 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.054 ns/day, 22.775 hours/ns, 12.196 timesteps/s
84.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.751     | 81.751     | 81.751     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057805   | 0.057805   | 0.057805   |   0.0 |  0.07
Output  | 5.51e-05   | 5.51e-05   | 5.51e-05   |   0.0 |  0.00
Modify  | 0.16406    | 0.16406    | 0.16406    |   0.0 |  0.20
Other   |            | 0.01813    |            |       |  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:      314530.0 ave      314530 max      314530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314530
Ave neighs/atom = 78.632500
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 = 333.31497086428, Press = -2.53043877750823
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17455.481   -17455.481   -17626.651   -17626.651    331.14127    331.14127    44158.479    44158.479   -1519.9506   -1519.9506 
   22000   -17450.732   -17450.732   -17623.711   -17623.711    334.63862    334.63862    44144.342    44144.342   -635.45546   -635.45546 
Loop time of 82.4673 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.048 ns/day, 22.908 hours/ns, 12.126 timesteps/s
84.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.207     | 82.207     | 82.207     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037787   | 0.037787   | 0.037787   |   0.0 |  0.05
Output  | 3.38e-05   | 3.38e-05   | 3.38e-05   |   0.0 |  0.00
Modify  | 0.20439    | 0.20439    | 0.20439    |   0.0 |  0.25
Other   |            | 0.01815    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        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:      314396.0 ave      314396 max      314396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314396
Ave neighs/atom = 78.599000
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 = 333.391273261238, Press = 1.67034983290831
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17450.732   -17450.732   -17623.711   -17623.711    334.63862    334.63862    44144.342    44144.342   -635.45546   -635.45546 
   23000   -17451.807   -17451.807   -17625.205   -17625.205    335.45046    335.45046    44080.129    44080.129    2000.9066    2000.9066 
Loop time of 79.3557 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.089 ns/day, 22.043 hours/ns, 12.601 timesteps/s
87.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.096     | 79.096     | 79.096     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037611   | 0.037611   | 0.037611   |   0.0 |  0.05
Output  | 3.49e-05   | 3.49e-05   | 3.49e-05   |   0.0 |  0.00
Modify  | 0.20353    | 0.20353    | 0.20353    |   0.0 |  0.26
Other   |            | 0.01806    |            |       |  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:      314364.0 ave      314364 max      314364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314364
Ave neighs/atom = 78.591000
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 = 333.355915152036, Press = -0.0899699683206162
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17451.807   -17451.807   -17625.205   -17625.205    335.45046    335.45046    44080.129    44080.129    2000.9066    2000.9066 
   24000   -17456.568   -17456.568   -17628.185   -17628.185    332.00551    332.00551    44101.288    44101.288    729.38886    729.38886 
Loop time of 81.2821 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.063 ns/day, 22.578 hours/ns, 12.303 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    | 81.015     | 81.015     | 81.015     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037433   | 0.037433   | 0.037433   |   0.0 |  0.05
Output  | 2.69e-05   | 2.69e-05   | 2.69e-05   |   0.0 |  0.00
Modify  | 0.21125    | 0.21125    | 0.21125    |   0.0 |  0.26
Other   |            | 0.01807    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314472.0 ave      314472 max      314472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314472
Ave neighs/atom = 78.618000
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 = 333.353479104713, Press = -4.93209527038939
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17456.568   -17456.568   -17628.185   -17628.185    332.00551    332.00551    44101.288    44101.288    729.38886    729.38886 
   25000   -17452.394   -17452.394   -17623.379   -17623.379    330.78286    330.78286     44215.41     44215.41   -3569.6112   -3569.6112 
Loop time of 82.279 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.050 ns/day, 22.855 hours/ns, 12.154 timesteps/s
84.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.044     | 82.044     | 82.044     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037484   | 0.037484   | 0.037484   |   0.0 |  0.05
Output  | 3.42e-05   | 3.42e-05   | 3.42e-05   |   0.0 |  0.00
Modify  | 0.17984    | 0.17984    | 0.17984    |   0.0 |  0.22
Other   |            | 0.01807    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314470.0 ave      314470 max      314470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314470
Ave neighs/atom = 78.617500
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 = 333.336038160483, Press = -3.38524390390675
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17452.394   -17452.394   -17623.379   -17623.379    330.78286    330.78286     44215.41     44215.41   -3569.6112   -3569.6112 
   26000   -17457.114   -17457.114   -17626.652   -17626.652    327.98329    327.98329    44135.778    44135.778   -558.46875   -558.46875 
Loop time of 81.2069 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.064 ns/day, 22.557 hours/ns, 12.314 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    | 80.851     | 80.851     | 80.851     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057751   | 0.057751   | 0.057751   |   0.0 |  0.07
Output  | 4.88e-05   | 4.88e-05   | 4.88e-05   |   0.0 |  0.00
Modify  | 0.2587     | 0.2587     | 0.2587     |   0.0 |  0.32
Other   |            | 0.03943    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314276.0 ave      314276 max      314276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314276
Ave neighs/atom = 78.569000
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 = 333.310579753598, Press = 1.01183154442911
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17457.114   -17457.114   -17626.652   -17626.652    327.98329    327.98329    44135.778    44135.778   -558.46875   -558.46875 
   27000   -17450.769   -17450.769   -17624.798   -17624.798    336.66977    336.66977    44102.055    44102.055    1148.7331    1148.7331 
Loop time of 80.6635 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.071 ns/day, 22.407 hours/ns, 12.397 timesteps/s
86.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.376     | 80.376     | 80.376     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037407   | 0.037407   | 0.037407   |   0.0 |  0.05
Output  | 2.71e-05   | 2.71e-05   | 2.71e-05   |   0.0 |  0.00
Modify  | 0.23153    | 0.23153    | 0.23153    |   0.0 |  0.29
Other   |            | 0.01805    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314416.0 ave      314416 max      314416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314416
Ave neighs/atom = 78.604000
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
44127.026036681

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0