# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.050000405311585*${_u_distance}
variable latticeconst_converted equal 4.050000405311585*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.05000040531159
Lattice spacing in x,y,z = 4.0500004 4.0500004 4.0500004
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.500004 40.500004 40.500004)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.500004 40.500004 40.500004)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

kim_interactions Al

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

kim interactions Al
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000
pair_coeff * * Al
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66430.1449443721    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1449443721/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1449443721/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1449443721/(1*1*${_u_distance})
variable      V0_metal equal 66430.1449443721/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66430.1449443721*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66430.1449443721 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_820335782779_000#item-citation

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -13288.468   -13288.468       -13440       -13440       293.15       293.15    66430.145    66430.145    2436.4591    2436.4591 
    1000   -13155.196   -13155.196    -13305.63    -13305.63     291.0249     291.0249    66946.838    66946.838   -369.78111   -369.78111 
Loop time of 21.5414 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.011 ns/day, 5.984 hours/ns, 46.422 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.102     | 21.102     | 21.102     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058613   | 0.058613   | 0.058613   |   0.0 |  0.27
Output  | 0.00027299 | 0.00027299 | 0.00027299 |   0.0 |  0.00
Modify  | 0.32801    | 0.32801    | 0.32801    |   0.0 |  1.52
Other   |            | 0.05284    |            |       |  0.25

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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
    1000   -13155.196   -13155.196    -13305.63    -13305.63     291.0249     291.0249    66946.838    66946.838   -369.78111   -369.78111 
    2000    -13149.03    -13149.03   -13303.442   -13303.442    298.71967    298.71967    67023.263    67023.263   -1236.7501   -1236.7501 
Loop time of 21.4981 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.019 ns/day, 5.972 hours/ns, 46.516 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.114     | 21.114     | 21.114     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049674   | 0.049674   | 0.049674   |   0.0 |  0.23
Output  | 0.00013895 | 0.00013895 | 0.00013895 |   0.0 |  0.00
Modify  | 0.29359    | 0.29359    | 0.29359    |   0.0 |  1.37
Other   |            | 0.04028    |            |       |  0.19

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5844.00 ave        5844 max        5844 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:      528248.0 ave      528248 max      528248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528248
Ave neighs/atom = 132.06200
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
    2000    -13149.03    -13149.03   -13303.442   -13303.442    298.71967    298.71967    67023.263    67023.263   -1236.7501   -1236.7501 
    3000   -13158.483   -13158.483   -13306.889   -13306.889    287.10045    287.10045    66853.022    66853.022    816.24335    816.24335 
Loop time of 20.8462 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.145 ns/day, 5.791 hours/ns, 47.970 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.483     | 20.483     | 20.483     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047915   | 0.047915   | 0.047915   |   0.0 |  0.23
Output  | 0.00013079 | 0.00013079 | 0.00013079 |   0.0 |  0.00
Modify  | 0.27773    | 0.27773    | 0.27773    |   0.0 |  1.33
Other   |            | 0.03702    |            |       |  0.18

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:      527242.0 ave      527242 max      527242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527242
Ave neighs/atom = 131.81050
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
    3000   -13158.483   -13158.483   -13306.889   -13306.889    287.10045    287.10045    66853.022    66853.022    816.24335    816.24335 
    4000   -13151.782   -13151.782       -13305       -13305    296.41007    296.41007    66944.705    66944.705   -19.013012   -19.013012 
Loop time of 22.0241 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.923 ns/day, 6.118 hours/ns, 45.405 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.623     | 21.623     | 21.623     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05101    | 0.05101    | 0.05101    |   0.0 |  0.23
Output  | 0.00011897 | 0.00011897 | 0.00011897 |   0.0 |  0.00
Modify  | 0.30841    | 0.30841    | 0.30841    |   0.0 |  1.40
Other   |            | 0.04117    |            |       |  0.19

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:      528366.0 ave      528366 max      528366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528366
Ave neighs/atom = 132.09150
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
    4000   -13151.782   -13151.782       -13305       -13305    296.41007    296.41007    66944.705    66944.705   -19.013012   -19.013012 
    5000   -13153.651   -13153.651   -13305.505   -13305.505    293.77167    293.77167    66974.474    66974.474   -672.48597   -672.48597 
Loop time of 21.7898 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.965 ns/day, 6.053 hours/ns, 45.893 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.393     | 21.393     | 21.393     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050396   | 0.050396   | 0.050396   |   0.0 |  0.23
Output  | 0.00010121 | 0.00010121 | 0.00010121 |   0.0 |  0.00
Modify  | 0.30615    | 0.30615    | 0.30615    |   0.0 |  1.41
Other   |            | 0.04001    |            |       |  0.18

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:      527784.0 ave      527784 max      527784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527784
Ave neighs/atom = 131.94600
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 = 291.74432811867, Press = -233.098088623139
next a
jump SELF 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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
    5000   -13153.651   -13153.651   -13305.505   -13305.505    293.77167    293.77167    66974.474    66974.474   -672.48597   -672.48597 
    6000   -13156.971   -13156.971   -13306.029   -13306.029    288.36422    288.36422    66888.291    66888.291    559.01873    559.01873 
Loop time of 22.3691 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.862 ns/day, 6.214 hours/ns, 44.704 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.948     | 21.948     | 21.948     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052074   | 0.052074   | 0.052074   |   0.0 |  0.23
Output  | 0.00011078 | 0.00011078 | 0.00011078 |   0.0 |  0.00
Modify  | 0.32611    | 0.32611    | 0.32611    |   0.0 |  1.46
Other   |            | 0.04268    |            |       |  0.19

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:      527382.0 ave      527382 max      527382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527382
Ave neighs/atom = 131.84550
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 = 293.571120076831, Press = -20.7023685064585
next a
jump SELF 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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
    6000   -13156.971   -13156.971   -13306.029   -13306.029    288.36422    288.36422    66888.291    66888.291    559.01873    559.01873 
    7000   -13152.041   -13152.041   -13303.897   -13303.897    293.77686    293.77686     66894.09     66894.09    514.47421    514.47421 
Loop time of 22.3509 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.866 ns/day, 6.209 hours/ns, 44.741 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.929     | 21.929     | 21.929     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052238   | 0.052238   | 0.052238   |   0.0 |  0.23
Output  | 7.0696e-05 | 7.0696e-05 | 7.0696e-05 |   0.0 |  0.00
Modify  | 0.32766    | 0.32766    | 0.32766    |   0.0 |  1.47
Other   |            | 0.04223    |            |       |  0.19

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:      527990.0 ave      527990 max      527990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527990
Ave neighs/atom = 131.99750
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 = 293.358898243886, Press = 8.96319060705562
next a
jump SELF 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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
    7000   -13152.041   -13152.041   -13303.897   -13303.897    293.77686    293.77686     66894.09     66894.09    514.47421    514.47421 
    8000   -13156.103   -13156.103   -13305.672   -13305.672    289.35198    289.35198    67040.597    67040.597   -1403.8087   -1403.8087 
Loop time of 22.4746 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.844 ns/day, 6.243 hours/ns, 44.495 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.049     | 22.049     | 22.049     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052913   | 0.052913   | 0.052913   |   0.0 |  0.24
Output  | 0.00010368 | 0.00010368 | 0.00010368 |   0.0 |  0.00
Modify  | 0.32871    | 0.32871    | 0.32871    |   0.0 |  1.46
Other   |            | 0.04357    |            |       |  0.19

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 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:      527788.0 ave      527788 max      527788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527788
Ave neighs/atom = 131.94700
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 = 293.669578096659, Press = -8.21776878947395
next a
jump SELF 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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
    8000   -13156.103   -13156.103   -13305.672   -13305.672    289.35198    289.35198    67040.597    67040.597   -1403.8087   -1403.8087 
    9000    -13155.45    -13155.45   -13305.277   -13305.277    289.85072    289.85072    66862.597    66862.597    949.04523    949.04523 
Loop time of 22.3776 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.861 ns/day, 6.216 hours/ns, 44.688 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.953     | 21.953     | 21.953     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052508   | 0.052508   | 0.052508   |   0.0 |  0.23
Output  | 7.6624e-05 | 7.6624e-05 | 7.6624e-05 |   0.0 |  0.00
Modify  | 0.32847    | 0.32847    | 0.32847    |   0.0 |  1.47
Other   |            | 0.0432     |            |       |  0.19

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:      527338.0 ave      527338 max      527338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527338
Ave neighs/atom = 131.83450
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 = 293.899372794596, Press = -9.65525908202505
next a
jump SELF 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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
    9000    -13155.45    -13155.45   -13305.277   -13305.277    289.85072    289.85072    66862.597    66862.597    949.04523    949.04523 
   10000   -13152.492   -13152.492   -13305.469   -13305.469    295.94524    295.94524    66900.453    66900.453    335.07716    335.07716 
Loop time of 21.6497 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.991 ns/day, 6.014 hours/ns, 46.190 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.249     | 21.249     | 21.249     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050823   | 0.050823   | 0.050823   |   0.0 |  0.23
Output  | 8.764e-05  | 8.764e-05  | 8.764e-05  |   0.0 |  0.00
Modify  | 0.30905    | 0.30905    | 0.30905    |   0.0 |  1.43
Other   |            | 0.04093    |            |       |  0.19

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:      528282.0 ave      528282 max      528282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528282
Ave neighs/atom = 132.07050
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 = 293.704268922518, Press = -1.20814752339413
next a
jump SELF 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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
   10000   -13152.492   -13152.492   -13305.469   -13305.469    295.94524    295.94524    66900.453    66900.453    335.07716    335.07716 
   11000   -13153.429   -13153.429   -13305.142   -13305.142    293.49928    293.49928    66952.644    66952.644    -112.2232    -112.2232 
Loop time of 21.6496 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.991 ns/day, 6.014 hours/ns, 46.190 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.234     | 21.234     | 21.234     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051499   | 0.051499   | 0.051499   |   0.0 |  0.24
Output  | 7.9492e-05 | 7.9492e-05 | 7.9492e-05 |   0.0 |  0.00
Modify  | 0.31274    | 0.31274    | 0.31274    |   0.0 |  1.44
Other   |            | 0.05161    |            |       |  0.24

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:      527870.0 ave      527870 max      527870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527870
Ave neighs/atom = 131.96750
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 = 293.349728870422, Press = -1.16427709936608
next a
jump SELF 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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
   11000   -13153.429   -13153.429   -13305.142   -13305.142    293.49928    293.49928    66952.644    66952.644    -112.2232    -112.2232 
   12000   -13155.139   -13155.139   -13306.076   -13306.076    291.99737    291.99737     66817.88     66817.88    1384.5516    1384.5516 
Loop time of 21.1791 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.079 ns/day, 5.883 hours/ns, 47.216 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.78      | 20.78      | 20.78      |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049591   | 0.049591   | 0.049591   |   0.0 |  0.23
Output  | 6.7498e-05 | 6.7498e-05 | 6.7498e-05 |   0.0 |  0.00
Modify  | 0.30209    | 0.30209    | 0.30209    |   0.0 |  1.43
Other   |            | 0.04735    |            |       |  0.22

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:      527158.0 ave      527158 max      527158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527158
Ave neighs/atom = 131.78950
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 = 293.184056938348, Press = -3.8312297612746
next a
jump SELF 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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
   12000   -13155.139   -13155.139   -13306.076   -13306.076    291.99737    291.99737     66817.88     66817.88    1384.5516    1384.5516 
   13000   -13151.606   -13151.606   -13304.033   -13304.033    294.87919    294.87919    66958.447    66958.447    -594.5584    -594.5584 
Loop time of 21.7545 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.972 ns/day, 6.043 hours/ns, 45.968 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.352     | 21.352     | 21.352     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050904   | 0.050904   | 0.050904   |   0.0 |  0.23
Output  | 0.00010057 | 0.00010057 | 0.00010057 |   0.0 |  0.00
Modify  | 0.31018    | 0.31018    | 0.31018    |   0.0 |  1.43
Other   |            | 0.04123    |            |       |  0.19

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:      528452.0 ave      528452 max      528452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528452
Ave neighs/atom = 132.11300
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 = 293.045957008673, Press = 2.64596217008774
next a
jump SELF 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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
   13000   -13151.606   -13151.606   -13304.033   -13304.033    294.87919    294.87919    66958.447    66958.447    -594.5584    -594.5584 
   14000   -13158.542   -13158.542   -13303.989   -13303.989    281.37792    281.37792    66927.003    66927.003    74.995037    74.995037 
Loop time of 22.3789 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.861 ns/day, 6.216 hours/ns, 44.685 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.957     | 21.957     | 21.957     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052661   | 0.052661   | 0.052661   |   0.0 |  0.24
Output  | 0.00010365 | 0.00010365 | 0.00010365 |   0.0 |  0.00
Modify  | 0.32654    | 0.32654    | 0.32654    |   0.0 |  1.46
Other   |            | 0.04278    |            |       |  0.19

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:      527634.0 ave      527634 max      527634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527634
Ave neighs/atom = 131.90850
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 = 292.990877507544, Press = -3.51815109201666
next a
jump SELF 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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
   14000   -13158.542   -13158.542   -13303.989   -13303.989    281.37792    281.37792    66927.003    66927.003    74.995037    74.995037 
   15000   -13153.379   -13153.379   -13304.523   -13304.523    292.39949    292.39949     66923.89     66923.89   -76.624056   -76.624056 
Loop time of 21.2808 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.060 ns/day, 5.911 hours/ns, 46.991 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.897     | 20.897     | 20.897     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048834   | 0.048834   | 0.048834   |   0.0 |  0.23
Output  | 9.8337e-05 | 9.8337e-05 | 9.8337e-05 |   0.0 |  0.00
Modify  | 0.29758    | 0.29758    | 0.29758    |   0.0 |  1.40
Other   |            | 0.03749    |            |       |  0.18

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:      527696.0 ave      527696 max      527696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527696
Ave neighs/atom = 131.92400
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 = 292.813642499262, Press = -2.2266096279122
next a
jump SELF 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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
   15000   -13153.379   -13153.379   -13304.523   -13304.523    292.39949    292.39949     66923.89     66923.89   -76.624056   -76.624056 
   16000   -13158.678   -13158.678   -13306.209   -13306.209    285.40971    285.40971     66927.91     66927.91   -240.44376   -240.44376 
Loop time of 21.156 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.084 ns/day, 5.877 hours/ns, 47.268 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.773     | 20.773     | 20.773     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049195   | 0.049195   | 0.049195   |   0.0 |  0.23
Output  | 0.00010388 | 0.00010388 | 0.00010388 |   0.0 |  0.00
Modify  | 0.29626    | 0.29626    | 0.29626    |   0.0 |  1.40
Other   |            | 0.03771    |            |       |  0.18

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:      528158.0 ave      528158 max      528158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528158
Ave neighs/atom = 132.03950
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 = 292.781692675346, Press = -0.895829074557794
next a
jump SELF 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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
   16000   -13158.678   -13158.678   -13306.209   -13306.209    285.40971    285.40971     66927.91     66927.91   -240.44376   -240.44376 
   17000   -13154.362   -13154.362   -13307.872   -13307.872    296.97582    296.97582    66932.924    66932.924   -142.08175   -142.08175 
Loop time of 22.3074 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.873 ns/day, 6.196 hours/ns, 44.828 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.888     | 21.888     | 21.888     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052202   | 0.052202   | 0.052202   |   0.0 |  0.23
Output  | 6.8996e-05 | 6.8996e-05 | 6.8996e-05 |   0.0 |  0.00
Modify  | 0.32606    | 0.32606    | 0.32606    |   0.0 |  1.46
Other   |            | 0.04148    |            |       |  0.19

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:      528188.0 ave      528188 max      528188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528188
Ave neighs/atom = 132.04700
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 = 292.7294132298, Press = -1.83413234787553
next a
jump SELF 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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
   17000   -13154.362   -13154.362   -13307.872   -13307.872    296.97582    296.97582    66932.924    66932.924   -142.08175   -142.08175 
   18000   -13152.731   -13152.731   -13306.669   -13306.669    297.80371    297.80371    66911.703    66911.703    208.28246    208.28246 
Loop time of 20.9981 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.115 ns/day, 5.833 hours/ns, 47.623 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.62      | 20.62      | 20.62      |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048247   | 0.048247   | 0.048247   |   0.0 |  0.23
Output  | 9.474e-05  | 9.474e-05  | 9.474e-05  |   0.0 |  0.00
Modify  | 0.2918     | 0.2918     | 0.2918     |   0.0 |  1.39
Other   |            | 0.03745    |            |       |  0.18

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:      527956.0 ave      527956 max      527956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527956
Ave neighs/atom = 131.98900
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 = 292.767242478894, Press = -1.27981278771508
next a
jump SELF 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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
   18000   -13152.731   -13152.731   -13306.669   -13306.669    297.80371    297.80371    66911.703    66911.703    208.28246    208.28246 
   19000   -13157.184   -13157.184   -13307.154   -13307.154     290.1284     290.1284    66887.483    66887.483    250.20939    250.20939 
Loop time of 20.8132 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.151 ns/day, 5.781 hours/ns, 48.046 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.446     | 20.446     | 20.446     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047554   | 0.047554   | 0.047554   |   0.0 |  0.23
Output  | 6.6879e-05 | 6.6879e-05 | 6.6879e-05 |   0.0 |  0.00
Modify  | 0.28351    | 0.28351    | 0.28351    |   0.0 |  1.36
Other   |            | 0.03642    |            |       |  0.17

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:      527902.0 ave      527902 max      527902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527902
Ave neighs/atom = 131.97550
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 = 292.768263451544, Press = 1.24578445216887
next a
jump SELF 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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
   19000   -13157.184   -13157.184   -13307.154   -13307.154     290.1284     290.1284    66887.483    66887.483    250.20939    250.20939 
   20000   -13152.953   -13152.953   -13305.836   -13305.836     295.7634     295.7634     67055.05     67055.05   -1770.3418   -1770.3418 
Loop time of 20.6257 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.189 ns/day, 5.729 hours/ns, 48.483 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.264     | 20.264     | 20.264     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046908   | 0.046908   | 0.046908   |   0.0 |  0.23
Output  | 6.7982e-05 | 6.7982e-05 | 6.7982e-05 |   0.0 |  0.00
Modify  | 0.27903    | 0.27903    | 0.27903    |   0.0 |  1.35
Other   |            | 0.03594    |            |       |  0.17

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:      528508.0 ave      528508 max      528508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528508
Ave neighs/atom = 132.12700
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 = 292.730389435049, Press = -0.335215271751293
next a
jump SELF 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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
   20000   -13152.953   -13152.953   -13305.836   -13305.836     295.7634     295.7634     67055.05     67055.05   -1770.3418   -1770.3418 
   21000   -13157.751   -13157.751   -13309.298   -13309.298    293.17671    293.17671    66888.423    66888.423    394.31278    394.31278 
Loop time of 20.6345 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.187 ns/day, 5.732 hours/ns, 48.462 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.272     | 20.272     | 20.272     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047129   | 0.047129   | 0.047129   |   0.0 |  0.23
Output  | 9.4247e-05 | 9.4247e-05 | 9.4247e-05 |   0.0 |  0.00
Modify  | 0.27961    | 0.27961    | 0.27961    |   0.0 |  1.36
Other   |            | 0.03605    |            |       |  0.17

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:      527102.0 ave      527102 max      527102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527102
Ave neighs/atom = 131.77550
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 = 292.687742698373, Press = -2.45260213866336
next a
jump SELF 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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
   21000   -13157.751   -13157.751   -13309.298   -13309.298    293.17671    293.17671    66888.423    66888.423    394.31278    394.31278 
   22000   -13153.466   -13153.466   -13308.283   -13308.283    299.50483    299.50483     66916.63     66916.63    -139.7368    -139.7368 
Loop time of 20.6381 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.186 ns/day, 5.733 hours/ns, 48.454 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.276     | 20.276     | 20.276     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04711    | 0.04711    | 0.04711    |   0.0 |  0.23
Output  | 6.6405e-05 | 6.6405e-05 | 6.6405e-05 |   0.0 |  0.00
Modify  | 0.27914    | 0.27914    | 0.27914    |   0.0 |  1.35
Other   |            | 0.03566    |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5844.00 ave        5844 max        5844 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:      528420.0 ave      528420 max      528420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528420
Ave neighs/atom = 132.10500
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 = 292.69441431161, Press = -0.323016346895922
next a
jump SELF 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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
   22000   -13153.466   -13153.466   -13308.283   -13308.283    299.50483    299.50483     66916.63     66916.63    -139.7368    -139.7368 
   23000   -13152.089   -13152.089   -13303.959   -13303.959    293.80284    293.80284    66944.818    66944.818   -181.30414   -181.30414 
Loop time of 20.5785 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.199 ns/day, 5.716 hours/ns, 48.594 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.217     | 20.217     | 20.217     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047125   | 0.047125   | 0.047125   |   0.0 |  0.23
Output  | 6.6949e-05 | 6.6949e-05 | 6.6949e-05 |   0.0 |  0.00
Modify  | 0.27855    | 0.27855    | 0.27855    |   0.0 |  1.35
Other   |            | 0.03566    |            |       |  0.17

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:      528150.0 ave      528150 max      528150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528150
Ave neighs/atom = 132.03750
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 = 292.653477904762, Press = -0.847470409806393
next a
jump SELF 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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
   23000   -13152.089   -13152.089   -13303.959   -13303.959    293.80284    293.80284    66944.818    66944.818   -181.30414   -181.30414 
   24000   -13159.614   -13159.614   -13308.121   -13308.121    287.29522    287.29522    66925.918    66925.918   -212.21961   -212.21961 
Loop time of 20.6074 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.193 ns/day, 5.724 hours/ns, 48.526 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.246     | 20.246     | 20.246     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046757   | 0.046757   | 0.046757   |   0.0 |  0.23
Output  | 9.461e-05  | 9.461e-05  | 9.461e-05  |   0.0 |  0.00
Modify  | 0.2786     | 0.2786     | 0.2786     |   0.0 |  1.35
Other   |            | 0.03571    |            |       |  0.17

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:      527798.0 ave      527798 max      527798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527798
Ave neighs/atom = 131.94950
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 = 292.629728942842, Press = -0.812250185987148
next a
jump SELF 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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
   24000   -13159.614   -13159.614   -13308.121   -13308.121    287.29522    287.29522    66925.918    66925.918   -212.21961   -212.21961 
   25000   -13155.133   -13155.133   -13306.289   -13306.289    292.42207    292.42207    66878.934    66878.934    644.13613    644.13613 
Loop time of 20.6284 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.188 ns/day, 5.730 hours/ns, 48.477 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.267     | 20.267     | 20.267     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046964   | 0.046964   | 0.046964   |   0.0 |  0.23
Output  | 7.8751e-05 | 7.8751e-05 | 7.8751e-05 |   0.0 |  0.00
Modify  | 0.27893    | 0.27893    | 0.27893    |   0.0 |  1.35
Other   |            | 0.03556    |            |       |  0.17

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:      528096.0 ave      528096 max      528096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528096
Ave neighs/atom = 132.02400
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 = 292.609944940625, Press = -1.43534973904982
next a
jump SELF 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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
   25000   -13155.133   -13155.133   -13306.289   -13306.289    292.42207    292.42207    66878.934    66878.934    644.13613    644.13613 
   26000   -13150.088   -13150.088   -13302.769   -13302.769    295.37083    295.37083    66932.687    66932.687    228.73233    228.73233 
Loop time of 20.7599 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.162 ns/day, 5.767 hours/ns, 48.170 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.391     | 20.391     | 20.391     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047436   | 0.047436   | 0.047436   |   0.0 |  0.23
Output  | 6.7946e-05 | 6.7946e-05 | 6.7946e-05 |   0.0 |  0.00
Modify  | 0.28485    | 0.28485    | 0.28485    |   0.0 |  1.37
Other   |            | 0.03631    |            |       |  0.17

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:      528442.0 ave      528442 max      528442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528442
Ave neighs/atom = 132.11050
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 = 292.593576573057, Press = 1.41078954363892
next a
jump SELF 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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
   26000   -13150.088   -13150.088   -13302.769   -13302.769    295.37083    295.37083    66932.687    66932.687    228.73233    228.73233 
   27000   -13154.731   -13154.731   -13305.855   -13305.855    292.36079    292.36079    67021.098    67021.098   -1217.6968   -1217.6968 
Loop time of 20.5875 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.197 ns/day, 5.719 hours/ns, 48.573 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.225     | 20.225     | 20.225     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046988   | 0.046988   | 0.046988   |   0.0 |  0.23
Output  | 9.6486e-05 | 9.6486e-05 | 9.6486e-05 |   0.0 |  0.00
Modify  | 0.28025    | 0.28025    | 0.28025    |   0.0 |  1.36
Other   |            | 0.03557    |            |       |  0.17

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:      527586.0 ave      527586 max      527586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527586
Ave neighs/atom = 131.89650
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 = 292.637088430964, Press = -0.983791729065782
next a
jump SELF 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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
   27000   -13154.731   -13154.731   -13305.855   -13305.855    292.36079    292.36079    67021.098    67021.098   -1217.6968   -1217.6968 
   28000   -13153.087   -13153.087   -13306.288   -13306.288    296.37724    296.37724    66873.154    66873.154    722.16167    722.16167 
Loop time of 20.5941 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.195 ns/day, 5.721 hours/ns, 48.558 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.23      | 20.23      | 20.23      |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046774   | 0.046774   | 0.046774   |   0.0 |  0.23
Output  | 0.00010057 | 0.00010057 | 0.00010057 |   0.0 |  0.00
Modify  | 0.28095    | 0.28095    | 0.28095    |   0.0 |  1.36
Other   |            | 0.03606    |            |       |  0.18

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:      526944.0 ave      526944 max      526944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 526944
Ave neighs/atom = 131.73600
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 = 292.687537288272, Press = -1.24664010308583
next a
jump SELF 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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
   28000   -13153.087   -13153.087   -13306.288   -13306.288    296.37724    296.37724    66873.154    66873.154    722.16167    722.16167 
   29000   -13151.433   -13151.433   -13305.897   -13305.897    298.82054    298.82054    66935.286    66935.286    -16.48373    -16.48373 
Loop time of 20.7518 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.163 ns/day, 5.764 hours/ns, 48.189 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.38      | 20.38      | 20.38      |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047872   | 0.047872   | 0.047872   |   0.0 |  0.23
Output  | 9.4408e-05 | 9.4408e-05 | 9.4408e-05 |   0.0 |  0.00
Modify  | 0.28594    | 0.28594    | 0.28594    |   0.0 |  1.38
Other   |            | 0.03815    |            |       |  0.18

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5842.00 ave        5842 max        5842 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:      528162.0 ave      528162 max      528162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528162
Ave neighs/atom = 132.04050
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 = 292.694675977009, Press = 0.230841166057788
next a
jump SELF 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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
   29000   -13151.433   -13151.433   -13305.897   -13305.897    298.82054    298.82054    66935.286    66935.286    -16.48373    -16.48373 
   30000   -13155.167   -13155.167   -13305.301   -13305.301    290.44459    290.44459    66966.945    66966.945   -399.98737   -399.98737 
Loop time of 20.5822 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.198 ns/day, 5.717 hours/ns, 48.586 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.22      | 20.22      | 20.22      |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047157   | 0.047157   | 0.047157   |   0.0 |  0.23
Output  | 8.8398e-05 | 8.8398e-05 | 8.8398e-05 |   0.0 |  0.00
Modify  | 0.27926    | 0.27926    | 0.27926    |   0.0 |  1.36
Other   |            | 0.03556    |            |       |  0.17

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:      527684.0 ave      527684 max      527684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527684
Ave neighs/atom = 131.92100
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 = 292.7265872945, Press = -1.12916355466209
next a
jump SELF 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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
   30000   -13155.167   -13155.167   -13305.301   -13305.301    290.44459    290.44459    66966.945    66966.945   -399.98737   -399.98737 
   31000   -13159.274   -13159.274    -13309.17    -13309.17    289.98446    289.98446    66835.104    66835.104     1044.599     1044.599 
Loop time of 20.581 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.198 ns/day, 5.717 hours/ns, 48.589 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.22      | 20.22      | 20.22      |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046726   | 0.046726   | 0.046726   |   0.0 |  0.23
Output  | 6.6466e-05 | 6.6466e-05 | 6.6466e-05 |   0.0 |  0.00
Modify  | 0.27868    | 0.27868    | 0.27868    |   0.0 |  1.35
Other   |            | 0.03545    |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5842.00 ave        5842 max        5842 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:      527326.0 ave      527326 max      527326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527326
Ave neighs/atom = 131.83150
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 = 292.712506847029, Press = -0.261305843404408
next a
jump SELF 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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
   31000   -13159.274   -13159.274    -13309.17    -13309.17    289.98446    289.98446    66835.104    66835.104     1044.599     1044.599 
   32000   -13152.715   -13152.715   -13307.411   -13307.411    299.27022    299.27022    66950.958    66950.958   -340.50464   -340.50464 
Loop time of 20.5983 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.195 ns/day, 5.722 hours/ns, 48.548 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.237     | 20.237     | 20.237     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046839   | 0.046839   | 0.046839   |   0.0 |  0.23
Output  | 6.7316e-05 | 6.7316e-05 | 6.7316e-05 |   0.0 |  0.00
Modify  | 0.27884    | 0.27884    | 0.27884    |   0.0 |  1.35
Other   |            | 0.03574    |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5842.00 ave        5842 max        5842 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:      528378.0 ave      528378 max      528378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528378
Ave neighs/atom = 132.09450
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 = 292.66910074497, Press = 0.269330634203829
next a
jump SELF 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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
   32000   -13152.715   -13152.715   -13307.411   -13307.411    299.27022    299.27022    66950.958    66950.958   -340.50464   -340.50464 
   33000   -13155.173   -13155.173   -13306.006   -13306.006    291.79765    291.79765    67002.815    67002.815   -1055.9179   -1055.9179 
Loop time of 20.6058 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.193 ns/day, 5.724 hours/ns, 48.530 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.245     | 20.245     | 20.245     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046767   | 0.046767   | 0.046767   |   0.0 |  0.23
Output  | 9.6423e-05 | 9.6423e-05 | 9.6423e-05 |   0.0 |  0.00
Modify  | 0.27844    | 0.27844    | 0.27844    |   0.0 |  1.35
Other   |            | 0.03538    |            |       |  0.17

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:      527652.0 ave      527652 max      527652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527652
Ave neighs/atom = 131.91300
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 = 292.675627732948, Press = -2.19916638245926
next a
jump SELF 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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
   33000   -13155.173   -13155.173   -13306.006   -13306.006    291.79765    291.79765    67002.815    67002.815   -1055.9179   -1055.9179 
   34000   -13154.939   -13154.939   -13306.498   -13306.498    293.20094    293.20094    66771.723    66771.723    2256.8045    2256.8045 
Loop time of 20.6595 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.182 ns/day, 5.739 hours/ns, 48.404 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.298     | 20.298     | 20.298     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046916   | 0.046916   | 0.046916   |   0.0 |  0.23
Output  | 7.3891e-05 | 7.3891e-05 | 7.3891e-05 |   0.0 |  0.00
Modify  | 0.27874    | 0.27874    | 0.27874    |   0.0 |  1.35
Other   |            | 0.03543    |            |       |  0.17

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:      527174.0 ave      527174 max      527174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527174
Ave neighs/atom = 131.79350
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 = 292.746951147716, Press = -0.354331687699429
next a
jump SELF 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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
   34000   -13154.939   -13154.939   -13306.498   -13306.498    293.20094    293.20094    66771.723    66771.723    2256.8045    2256.8045 
   35000   -13148.085   -13148.085   -13303.961   -13303.961    301.55188    301.55188    66930.114    66930.114    27.533006    27.533006 
Loop time of 20.6151 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.191 ns/day, 5.726 hours/ns, 48.508 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.253     | 20.253     | 20.253     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047054   | 0.047054   | 0.047054   |   0.0 |  0.23
Output  | 0.00010345 | 0.00010345 | 0.00010345 |   0.0 |  0.00
Modify  | 0.27929    | 0.27929    | 0.27929    |   0.0 |  1.35
Other   |            | 0.03573    |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5842.00 ave        5842 max        5842 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:      528382.0 ave      528382 max      528382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528382
Ave neighs/atom = 132.09550
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 = 292.803726777901, Press = 0.464566313952596
next a
jump SELF 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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
   35000   -13148.085   -13148.085   -13303.961   -13303.961    301.55188    301.55188    66930.114    66930.114    27.533006    27.533006 
   36000   -13157.029   -13157.029   -13307.282   -13307.282    290.67538    290.67538    66986.619    66986.619    -1019.284    -1019.284 
Loop time of 20.6076 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.193 ns/day, 5.724 hours/ns, 48.526 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.246     | 20.246     | 20.246     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047039   | 0.047039   | 0.047039   |   0.0 |  0.23
Output  | 6.8193e-05 | 6.8193e-05 | 6.8193e-05 |   0.0 |  0.00
Modify  | 0.27879    | 0.27879    | 0.27879    |   0.0 |  1.35
Other   |            | 0.03541    |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5842.00 ave        5842 max        5842 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:      527502.0 ave      527502 max      527502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527502
Ave neighs/atom = 131.87550
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 = 292.835317651847, Press = -0.00389370307282841
next a
jump SELF 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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
   36000   -13157.029   -13157.029   -13307.282   -13307.282    290.67538    290.67538    66986.619    66986.619    -1019.284    -1019.284 
   37000   -13153.979   -13153.979   -13304.004   -13304.004    290.23381    290.23381    66917.449    66917.449    164.72997    164.72997 
Loop time of 20.5962 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.195 ns/day, 5.721 hours/ns, 48.553 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.235     | 20.235     | 20.235     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046792   | 0.046792   | 0.046792   |   0.0 |  0.23
Output  | 8.2354e-05 | 8.2354e-05 | 8.2354e-05 |   0.0 |  0.00
Modify  | 0.27878    | 0.27878    | 0.27878    |   0.0 |  1.35
Other   |            | 0.03547    |            |       |  0.17

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:      528158.0 ave      528158 max      528158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528158
Ave neighs/atom = 132.03950
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 = 292.897647635506, Press = -1.33692803201878
next a
jump SELF 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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
   37000   -13153.979   -13153.979   -13304.004   -13304.004    290.23381    290.23381    66917.449    66917.449    164.72997    164.72997 
   38000   -13148.701   -13148.701   -13304.545   -13304.545    301.49126    301.49126    66929.646    66929.646    54.386933    54.386933 
Loop time of 20.6618 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.182 ns/day, 5.739 hours/ns, 48.398 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.3       | 20.3       | 20.3       |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046663   | 0.046663   | 0.046663   |   0.0 |  0.23
Output  | 6.692e-05  | 6.692e-05  | 6.692e-05  |   0.0 |  0.00
Modify  | 0.27938    | 0.27938    | 0.27938    |   0.0 |  1.35
Other   |            | 0.03547    |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5842.00 ave        5842 max        5842 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:      527820.0 ave      527820 max      527820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527820
Ave neighs/atom = 131.95500
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 = 292.923884910973, Press = 0.192292284602574
next a
jump SELF 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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
   38000   -13148.701   -13148.701   -13304.545   -13304.545    301.49126    301.49126    66929.646    66929.646    54.386933    54.386933 
   39000   -13156.923   -13156.923   -13305.534   -13305.534    287.49752    287.49752    66902.463    66902.463    377.22271    377.22271 
Loop time of 20.5843 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.197 ns/day, 5.718 hours/ns, 48.581 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.225     | 20.225     | 20.225     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046829   | 0.046829   | 0.046829   |   0.0 |  0.23
Output  | 6.6388e-05 | 6.6388e-05 | 6.6388e-05 |   0.0 |  0.00
Modify  | 0.27706    | 0.27706    | 0.27706    |   0.0 |  1.35
Other   |            | 0.03491    |            |       |  0.17

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:      527278.0 ave      527278 max      527278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527278
Ave neighs/atom = 131.81950
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 = 292.950865665146, Press = -0.65217707643697
next a
jump SELF 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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
   39000   -13156.923   -13156.923   -13305.534   -13305.534    287.49752    287.49752    66902.463    66902.463    377.22271    377.22271 
   40000   -13155.641   -13155.641    -13305.34    -13305.34    289.60303    289.60303    66876.255    66876.255    557.92442    557.92442 
Loop time of 20.3278 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.250 ns/day, 5.647 hours/ns, 49.194 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.98      | 19.98      | 19.98      |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045782   | 0.045782   | 0.045782   |   0.0 |  0.23
Output  | 7.418e-05  | 7.418e-05  | 7.418e-05  |   0.0 |  0.00
Modify  | 0.2684     | 0.2684     | 0.2684     |   0.0 |  1.32
Other   |            | 0.03312    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5846.00 ave        5846 max        5846 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:      528000.0 ave      528000 max      528000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528000
Ave neighs/atom = 132.00000
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"
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
66923.3322116532

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0