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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.5200000256299973*${_u_distance}
variable latticeconst_converted equal 3.5200000256299973*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52000002563
Lattice spacing in x,y,z = 3.5200000 3.5200000 3.5200000
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200000 35.200000 35.200000)
  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 (35.200000 35.200000 35.200000)
  create_atoms CPU = 0.003 seconds

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

kim_interactions Ni

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

kim interactions Ni
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_StollerTammBeland_2016_Ni__MO_103383163946_000
pair_coeff * * Ni
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.2089526979    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2089526979/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2089526979/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2089526979/(1*1*${_u_distance})
variable      V0_metal equal 43614.2089526979/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2089526979*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2089526979 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_103383163946_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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17648.467   -17648.467       -17800       -17800       293.15       293.15    43614.209    43614.209    3711.0112    3711.0112 
    1000   -17485.014   -17485.014   -17638.234   -17638.234    296.41317    296.41317     43868.43     43868.43    2229.8089    2229.8089 
Loop time of 85.8417 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.007 ns/day, 23.845 hours/ns, 11.649 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    | 84.869     | 84.869     | 84.869     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19772    | 0.19772    | 0.19772    |   0.0 |  0.23
Output  | 0.00022774 | 0.00022774 | 0.00022774 |   0.0 |  0.00
Modify  | 0.67191    | 0.67191    | 0.67191    |   0.0 |  0.78
Other   |            | 0.1033     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      896000.0 ave      896000 max      896000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 896000
Ave neighs/atom = 224.00000
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17485.014   -17485.014   -17638.234   -17638.234    296.41317    296.41317     43868.43     43868.43    2229.8089    2229.8089 
    2000   -17496.676   -17496.676   -17639.452   -17639.452     276.2097     276.2097    43877.837    43877.837    1313.1178    1313.1178 
Loop time of 87.4677 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.988 ns/day, 24.297 hours/ns, 11.433 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    | 86.514     | 86.514     | 86.514     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1925     | 0.1925     | 0.1925     |   0.0 |  0.22
Output  | 0.00021456 | 0.00021456 | 0.00021456 |   0.0 |  0.00
Modify  | 0.65798    | 0.65798    | 0.65798    |   0.0 |  0.75
Other   |            | 0.1032     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      901262.0 ave      901262 max      901262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901262
Ave neighs/atom = 225.31550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17496.676   -17496.676   -17639.452   -17639.452     276.2097     276.2097    43877.837    43877.837    1313.1178    1313.1178 
    3000   -17492.481   -17492.481   -17646.996   -17646.996    298.91912    298.91912    43891.988    43891.988    816.38826    816.38826 
Loop time of 90.6119 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.954 ns/day, 25.170 hours/ns, 11.036 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    | 89.643     | 89.643     | 89.643     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1955     | 0.1955     | 0.1955     |   0.0 |  0.22
Output  | 0.00024351 | 0.00024351 | 0.00024351 |   0.0 |  0.00
Modify  | 0.67035    | 0.67035    | 0.67035    |   0.0 |  0.74
Other   |            | 0.1025     |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      901142.0 ave      901142 max      901142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901142
Ave neighs/atom = 225.28550
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17492.481   -17492.481   -17646.996   -17646.996    298.91912    298.91912    43891.988    43891.988    816.38826    816.38826 
    4000   -17492.183   -17492.183   -17648.005   -17648.005    301.44739    301.44739    43874.177    43874.177    1528.5604    1528.5604 
Loop time of 90.7148 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.952 ns/day, 25.199 hours/ns, 11.024 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    | 89.743     | 89.743     | 89.743     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19604    | 0.19604    | 0.19604    |   0.0 |  0.22
Output  | 0.00022343 | 0.00022343 | 0.00022343 |   0.0 |  0.00
Modify  | 0.67332    | 0.67332    | 0.67332    |   0.0 |  0.74
Other   |            | 0.1026     |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900440.0 ave      900440 max      900440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900440
Ave neighs/atom = 225.11000
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17492.183   -17492.183   -17648.005   -17648.005    301.44739    301.44739    43874.177    43874.177    1528.5604    1528.5604 
    5000   -17495.758   -17495.758    -17646.85    -17646.85    292.29802    292.29802    43855.446    43855.446     2043.802     2043.802 
Loop time of 89.539 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.965 ns/day, 24.872 hours/ns, 11.168 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    | 88.563     | 88.563     | 88.563     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19627    | 0.19627    | 0.19627    |   0.0 |  0.22
Output  | 0.00017232 | 0.00017232 | 0.00017232 |   0.0 |  0.00
Modify  | 0.67576    | 0.67576    | 0.67576    |   0.0 |  0.75
Other   |            | 0.1034     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      901222.0 ave      901222 max      901222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901222
Ave neighs/atom = 225.30550
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 = 291.858923679275, Press = -242.525146933287
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17495.758   -17495.758    -17646.85    -17646.85    292.29802    292.29802    43855.446    43855.446     2043.802     2043.802 
    6000    -17490.89    -17490.89   -17645.974   -17645.974    300.02064    300.02064    43839.388    43839.388    3008.6334    3008.6334 
Loop time of 88.7875 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.973 ns/day, 24.663 hours/ns, 11.263 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    | 87.797     | 87.797     | 87.797     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19532    | 0.19532    | 0.19532    |   0.0 |  0.22
Output  | 0.00017799 | 0.00017799 | 0.00017799 |   0.0 |  0.00
Modify  | 0.69143    | 0.69143    | 0.69143    |   0.0 |  0.78
Other   |            | 0.1033     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      901008.0 ave      901008 max      901008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901008
Ave neighs/atom = 225.25200
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 = 292.759909517867, Press = -31.6884910199475
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -17490.89    -17490.89   -17645.974   -17645.974    300.02064    300.02064    43839.388    43839.388    3008.6334    3008.6334 
    7000   -17497.007   -17497.007   -17648.667   -17648.667    293.39568    293.39568    43860.807    43860.807     1746.535     1746.535 
Loop time of 88.3828 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.978 ns/day, 24.551 hours/ns, 11.314 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    | 87.401     | 87.401     | 87.401     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19439    | 0.19439    | 0.19439    |   0.0 |  0.22
Output  | 0.00021583 | 0.00021583 | 0.00021583 |   0.0 |  0.00
Modify  | 0.68446    | 0.68446    | 0.68446    |   0.0 |  0.77
Other   |            | 0.1028     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      901458.0 ave      901458 max      901458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901458
Ave neighs/atom = 225.36450
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 = 293.032074733362, Press = -19.4220441546819
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17497.007   -17497.007   -17648.667   -17648.667    293.39568    293.39568    43860.807    43860.807     1746.535     1746.535 
    8000   -17493.114   -17493.114   -17643.549   -17643.549    291.02787    291.02787    43887.347    43887.347      1079.12      1079.12 
Loop time of 89.7674 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.962 ns/day, 24.935 hours/ns, 11.140 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    | 88.771     | 88.771     | 88.771     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19528    | 0.19528    | 0.19528    |   0.0 |  0.22
Output  | 0.00017838 | 0.00017838 | 0.00017838 |   0.0 |  0.00
Modify  | 0.69706    | 0.69706    | 0.69706    |   0.0 |  0.78
Other   |            | 0.1037     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      901346.0 ave      901346 max      901346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901346
Ave neighs/atom = 225.33650
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 = 292.968244823433, Press = -10.3279239291572
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17493.114   -17493.114   -17643.549   -17643.549    291.02787    291.02787    43887.347    43887.347      1079.12      1079.12 
    9000    -17498.73    -17498.73    -17649.82    -17649.82    292.29264    292.29264    43879.589    43879.589    1030.8965    1030.8965 
Loop time of 90.3874 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.956 ns/day, 25.108 hours/ns, 11.063 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    | 89.378     | 89.378     | 89.378     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19679    | 0.19679    | 0.19679    |   0.0 |  0.22
Output  | 0.00018044 | 0.00018044 | 0.00018044 |   0.0 |  0.00
Modify  | 0.70757    | 0.70757    | 0.70757    |   0.0 |  0.78
Other   |            | 0.1044     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      901054.0 ave      901054 max      901054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901054
Ave neighs/atom = 225.26350
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 = 292.685180461838, Press = -7.19312302900646
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -17498.73    -17498.73    -17649.82    -17649.82    292.29264    292.29264    43879.589    43879.589    1030.8965    1030.8965 
   10000    -17492.43    -17492.43   -17645.273   -17645.273     295.6862     295.6862    43890.917    43890.917    879.24686    879.24686 
Loop time of 89.8527 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.962 ns/day, 24.959 hours/ns, 11.129 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    | 88.85      | 88.85      | 88.85      |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19504    | 0.19504    | 0.19504    |   0.0 |  0.22
Output  | 0.00017655 | 0.00017655 | 0.00017655 |   0.0 |  0.00
Modify  | 0.70422    | 0.70422    | 0.70422    |   0.0 |  0.78
Other   |            | 0.1038     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900756.0 ave      900756 max      900756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900756
Ave neighs/atom = 225.18900
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 = 292.534971162351, Press = -7.73062361992564
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -17492.43    -17492.43   -17645.273   -17645.273     295.6862     295.6862    43890.917    43890.917    879.24686    879.24686 
   11000   -17492.718   -17492.718   -17643.676   -17643.676    292.03771    292.03771    43883.857    43883.857    1150.2504    1150.2504 
Loop time of 88.2055 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.980 ns/day, 24.502 hours/ns, 11.337 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    | 87.215     | 87.215     | 87.215     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19487    | 0.19487    | 0.19487    |   0.0 |  0.22
Output  | 0.00016913 | 0.00016913 | 0.00016913 |   0.0 |  0.00
Modify  | 0.69237    | 0.69237    | 0.69237    |   0.0 |  0.78
Other   |            | 0.1035     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900940.0 ave      900940 max      900940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900940
Ave neighs/atom = 225.23500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.692783561435, Press = -14.20746477591
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17492.718   -17492.718   -17643.676   -17643.676    292.03771    292.03771    43883.857    43883.857    1150.2504    1150.2504 
   12000   -17495.768   -17495.768   -17647.946   -17647.946     294.3994     294.3994     43886.34     43886.34    880.66013    880.66013 
Loop time of 88.1877 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.980 ns/day, 24.497 hours/ns, 11.339 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    | 87.198     | 87.198     | 87.198     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19508    | 0.19508    | 0.19508    |   0.0 |  0.22
Output  | 0.00017734 | 0.00017734 | 0.00017734 |   0.0 |  0.00
Modify  | 0.69202    | 0.69202    | 0.69202    |   0.0 |  0.78
Other   |            | 0.1026     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900920.0 ave      900920 max      900920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900920
Ave neighs/atom = 225.23000
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 = 292.737691178422, Press = -13.6582792576179
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17495.768   -17495.768   -17647.946   -17647.946     294.3994     294.3994     43886.34     43886.34    880.66013    880.66013 
   13000   -17492.485   -17492.485    -17643.86    -17643.86    292.84504    292.84504    43907.672    43907.672    313.69556    313.69556 
Loop time of 88.7151 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.974 ns/day, 24.643 hours/ns, 11.272 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    | 87.732     | 87.732     | 87.732     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19458    | 0.19458    | 0.19458    |   0.0 |  0.22
Output  | 0.00017742 | 0.00017742 | 0.00017742 |   0.0 |  0.00
Modify  | 0.68564    | 0.68564    | 0.68564    |   0.0 |  0.77
Other   |            | 0.1024     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900626.0 ave      900626 max      900626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900626
Ave neighs/atom = 225.15650
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 = 292.744330067714, Press = -9.1150664289506
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17492.485   -17492.485    -17643.86    -17643.86    292.84504    292.84504    43907.672    43907.672    313.69556    313.69556 
   14000   -17494.845   -17494.845   -17649.648   -17649.648    299.47779    299.47779    43917.123    43917.123   -346.67765   -346.67765 
Loop time of 88.2593 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.979 ns/day, 24.516 hours/ns, 11.330 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    | 87.278     | 87.278     | 87.278     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19478    | 0.19478    | 0.19478    |   0.0 |  0.22
Output  | 0.00021967 | 0.00021967 | 0.00021967 |   0.0 |  0.00
Modify  | 0.68392    | 0.68392    | 0.68392    |   0.0 |  0.77
Other   |            | 0.1023     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900564.0 ave      900564 max      900564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900564
Ave neighs/atom = 225.14100
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 = 292.735258568268, Press = -6.85207881000796
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17494.845   -17494.845   -17649.648   -17649.648    299.47779    299.47779    43917.123    43917.123   -346.67765   -346.67765 
   15000   -17494.223   -17494.223   -17646.456   -17646.456    294.50512    294.50512    43920.492    43920.492   -298.95171   -298.95171 
Loop time of 88.6208 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.975 ns/day, 24.617 hours/ns, 11.284 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    | 87.635     | 87.635     | 87.635     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1939     | 0.1939     | 0.1939     |   0.0 |  0.22
Output  | 0.00040814 | 0.00040814 | 0.00040814 |   0.0 |  0.00
Modify  | 0.68825    | 0.68825    | 0.68825    |   0.0 |  0.78
Other   |            | 0.1033     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900140.0 ave      900140 max      900140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900140
Ave neighs/atom = 225.03500
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 = 292.724999175267, Press = -5.13282777021921
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17494.223   -17494.223   -17646.456   -17646.456    294.50512    294.50512    43920.492    43920.492   -298.95171   -298.95171 
   16000   -17496.941   -17496.941    -17648.05    -17648.05    292.33097    292.33097    43926.019    43926.019   -690.46199   -690.46199 
Loop time of 88.1964 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.980 ns/day, 24.499 hours/ns, 11.338 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    | 87.21      | 87.21      | 87.21      |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19439    | 0.19439    | 0.19439    |   0.0 |  0.22
Output  | 0.00017717 | 0.00017717 | 0.00017717 |   0.0 |  0.00
Modify  | 0.68899    | 0.68899    | 0.68899    |   0.0 |  0.78
Other   |            | 0.1029     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900550.0 ave      900550 max      900550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900550
Ave neighs/atom = 225.13750
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 = 292.685084830179, Press = -4.96265704495916
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17496.941   -17496.941    -17648.05    -17648.05    292.33097    292.33097    43926.019    43926.019   -690.46199   -690.46199 
   17000   -17492.032   -17492.032    -17644.14    -17644.14    294.26302    294.26302    43936.642    43936.642    -824.0565    -824.0565 
Loop time of 88.5489 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.976 ns/day, 24.597 hours/ns, 11.293 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    | 87.565     | 87.565     | 87.565     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19689    | 0.19689    | 0.19689    |   0.0 |  0.22
Output  | 0.00017506 | 0.00017506 | 0.00017506 |   0.0 |  0.00
Modify  | 0.68393    | 0.68393    | 0.68393    |   0.0 |  0.77
Other   |            | 0.1028     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900324.0 ave      900324 max      900324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900324
Ave neighs/atom = 225.08100
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 = 292.817788854589, Press = -4.63567440253898
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17492.032   -17492.032    -17644.14    -17644.14    294.26302    294.26302    43936.642    43936.642    -824.0565    -824.0565 
   18000   -17495.354   -17495.354   -17648.084   -17648.084    295.46679    295.46679    43961.371    43961.371   -2044.0886   -2044.0886 
Loop time of 89.429 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.966 ns/day, 24.841 hours/ns, 11.182 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    | 88.429     | 88.429     | 88.429     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19514    | 0.19514    | 0.19514    |   0.0 |  0.22
Output  | 0.00017888 | 0.00017888 | 0.00017888 |   0.0 |  0.00
Modify  | 0.70242    | 0.70242    | 0.70242    |   0.0 |  0.79
Other   |            | 0.1027     |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900360.0 ave      900360 max      900360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900360
Ave neighs/atom = 225.09000
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 = 292.945023743324, Press = -4.62895857656222
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17495.354   -17495.354   -17648.084   -17648.084    295.46679    295.46679    43961.371    43961.371   -2044.0886   -2044.0886 
   19000   -17496.914   -17496.914    -17645.29    -17645.29    287.04356    287.04356    43968.616    43968.616   -2270.2345   -2270.2345 
Loop time of 87.9589 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.982 ns/day, 24.433 hours/ns, 11.369 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    | 86.973     | 86.973     | 86.973     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19383    | 0.19383    | 0.19383    |   0.0 |  0.22
Output  | 0.00017362 | 0.00017362 | 0.00017362 |   0.0 |  0.00
Modify  | 0.68927    | 0.68927    | 0.68927    |   0.0 |  0.78
Other   |            | 0.1026     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899956.0 ave      899956 max      899956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899956
Ave neighs/atom = 224.98900
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 = 293.032847131136, Press = -3.88398567422678
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17496.914   -17496.914    -17645.29    -17645.29    287.04356    287.04356    43968.616    43968.616   -2270.2345   -2270.2345 
   20000   -17492.184   -17492.184   -17646.186   -17646.186     297.9282     297.9282    43957.372    43957.372   -1616.7702   -1616.7702 
Loop time of 88.5806 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.975 ns/day, 24.606 hours/ns, 11.289 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    | 87.597     | 87.597     | 87.597     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1938     | 0.1938     | 0.1938     |   0.0 |  0.22
Output  | 0.00017415 | 0.00017415 | 0.00017415 |   0.0 |  0.00
Modify  | 0.68696    | 0.68696    | 0.68696    |   0.0 |  0.78
Other   |            | 0.1023     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900104.0 ave      900104 max      900104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900104
Ave neighs/atom = 225.02600
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 = 293.013570564891, Press = -2.3371168856991
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17492.184   -17492.184   -17646.186   -17646.186     297.9282     297.9282    43957.372    43957.372   -1616.7702   -1616.7702 
   21000   -17498.224   -17498.224   -17648.825   -17648.825    291.34792    291.34792    43932.461    43932.461   -854.46299   -854.46299 
Loop time of 88.7471 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.974 ns/day, 24.652 hours/ns, 11.268 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    | 87.758     | 87.758     | 87.758     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19571    | 0.19571    | 0.19571    |   0.0 |  0.22
Output  | 0.00022719 | 0.00022719 | 0.00022719 |   0.0 |  0.00
Modify  | 0.69062    | 0.69062    | 0.69062    |   0.0 |  0.78
Other   |            | 0.1025     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900072.0 ave      900072 max      900072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900072
Ave neighs/atom = 225.01800
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 = 293.001913566042, Press = -1.76759410108857
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17498.224   -17498.224   -17648.825   -17648.825    291.34792    291.34792    43932.461    43932.461   -854.46299   -854.46299 
   22000   -17492.101   -17492.101   -17645.302   -17645.302    296.37709    296.37709    43936.476    43936.476   -823.83715   -823.83715 
Loop time of 89.203 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.969 ns/day, 24.779 hours/ns, 11.210 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    | 88.211     | 88.211     | 88.211     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19584    | 0.19584    | 0.19584    |   0.0 |  0.22
Output  | 0.00017733 | 0.00017733 | 0.00017733 |   0.0 |  0.00
Modify  | 0.69392    | 0.69392    | 0.69392    |   0.0 |  0.78
Other   |            | 0.1017     |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900240.0 ave      900240 max      900240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900240
Ave neighs/atom = 225.06000
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 = 292.906112627493, Press = -0.95626377026063
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17492.101   -17492.101   -17645.302   -17645.302    296.37709    296.37709    43936.476    43936.476   -823.83715   -823.83715 
   23000   -17495.509   -17495.509   -17647.363   -17647.363    293.77025    293.77025    43940.468    43940.468   -1080.8132   -1080.8132 
Loop time of 90.4321 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.955 ns/day, 25.120 hours/ns, 11.058 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    | 89.426     | 89.426     | 89.426     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19777    | 0.19777    | 0.19777    |   0.0 |  0.22
Output  | 0.0001772  | 0.0001772  | 0.0001772  |   0.0 |  0.00
Modify  | 0.70451    | 0.70451    | 0.70451    |   0.0 |  0.78
Other   |            | 0.1037     |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900410.0 ave      900410 max      900410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900410
Ave neighs/atom = 225.10250
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 = 292.916823888893, Press = -1.23616906295596
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17495.509   -17495.509   -17647.363   -17647.363    293.77025    293.77025    43940.468    43940.468   -1080.8132   -1080.8132 
   24000   -17493.626   -17493.626   -17645.452   -17645.452    293.71792    293.71792    43985.073    43985.073   -2782.7873   -2782.7873 
Loop time of 88.1005 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.981 ns/day, 24.472 hours/ns, 11.351 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    | 87.117     | 87.117     | 87.117     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19414    | 0.19414    | 0.19414    |   0.0 |  0.22
Output  | 0.00017906 | 0.00017906 | 0.00017906 |   0.0 |  0.00
Modify  | 0.68619    | 0.68619    | 0.68619    |   0.0 |  0.78
Other   |            | 0.1032     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900104.0 ave      900104 max      900104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900104
Ave neighs/atom = 225.02600
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 = 292.840250489758, Press = -0.900246245097601
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17493.626   -17493.626   -17645.452   -17645.452    293.71792    293.71792    43985.073    43985.073   -2782.7873   -2782.7873 
   25000   -17494.932   -17494.932    -17647.06    -17647.06    294.30145    294.30145    43985.108    43985.108   -2952.3257   -2952.3257 
Loop time of 89.2695 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.968 ns/day, 24.797 hours/ns, 11.202 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    | 88.279     | 88.279     | 88.279     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19602    | 0.19602    | 0.19602    |   0.0 |  0.22
Output  | 0.00017765 | 0.00017765 | 0.00017765 |   0.0 |  0.00
Modify  | 0.69138    | 0.69138    | 0.69138    |   0.0 |  0.77
Other   |            | 0.1029     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899934.0 ave      899934 max      899934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899934
Ave neighs/atom = 224.98350
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 = 292.844480661328, Press = -0.704194038437155
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17494.932   -17494.932    -17647.06    -17647.06    294.30145    294.30145    43985.108    43985.108   -2952.3257   -2952.3257 
   26000   -17492.806   -17492.806   -17644.877   -17644.877    294.19147    294.19147    43954.146    43954.146   -1601.7547   -1601.7547 
Loop time of 89.9842 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.960 ns/day, 24.996 hours/ns, 11.113 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    | 88.989     | 88.989     | 88.989     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19681    | 0.19681    | 0.19681    |   0.0 |  0.22
Output  | 0.00017821 | 0.00017821 | 0.00017821 |   0.0 |  0.00
Modify  | 0.69513    | 0.69513    | 0.69513    |   0.0 |  0.77
Other   |            | 0.103      |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900084.0 ave      900084 max      900084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900084
Ave neighs/atom = 225.02100
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 = 292.792380911286, Press = -0.497447372928103
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17492.806   -17492.806   -17644.877   -17644.877    294.19147    294.19147    43954.146    43954.146   -1601.7547   -1601.7547 
   27000   -17499.185   -17499.185   -17648.126   -17648.126    288.13643    288.13643    43941.735    43941.735   -1324.7338   -1324.7338 
Loop time of 88.5035 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.976 ns/day, 24.584 hours/ns, 11.299 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    | 87.509     | 87.509     | 87.509     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19632    | 0.19632    | 0.19632    |   0.0 |  0.22
Output  | 0.00017779 | 0.00017779 | 0.00017779 |   0.0 |  0.00
Modify  | 0.69463    | 0.69463    | 0.69463    |   0.0 |  0.78
Other   |            | 0.1031     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900408.0 ave      900408 max      900408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900408
Ave neighs/atom = 225.10200
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 = 292.774425917678, Press = -0.303009280439473
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17499.185   -17499.185   -17648.126   -17648.126    288.13643    288.13643    43941.735    43941.735   -1324.7338   -1324.7338 
   28000   -17490.964   -17490.964   -17643.369   -17643.369    294.83846    294.83846    43943.086    43943.086   -1041.1984   -1041.1984 
Loop time of 89.6122 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.964 ns/day, 24.892 hours/ns, 11.159 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    | 88.621     | 88.621     | 88.621     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19519    | 0.19519    | 0.19519    |   0.0 |  0.22
Output  | 0.00017775 | 0.00017775 | 0.00017775 |   0.0 |  0.00
Modify  | 0.69263    | 0.69263    | 0.69263    |   0.0 |  0.77
Other   |            | 0.103      |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900412.0 ave      900412 max      900412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900412
Ave neighs/atom = 225.10300
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 = 292.720483659657, Press = 0.22673331892286
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17490.964   -17490.964   -17643.369   -17643.369    294.83846    294.83846    43943.086    43943.086   -1041.1984   -1041.1984 
   29000   -17495.638   -17495.638   -17646.819   -17646.819     292.4699     292.4699    43938.643    43938.643   -1033.3225   -1033.3225 
Loop time of 89.0079 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.971 ns/day, 24.724 hours/ns, 11.235 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    | 88.02      | 88.02      | 88.02      |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19599    | 0.19599    | 0.19599    |   0.0 |  0.22
Output  | 0.00017837 | 0.00017837 | 0.00017837 |   0.0 |  0.00
Modify  | 0.68746    | 0.68746    | 0.68746    |   0.0 |  0.77
Other   |            | 0.1039     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900404.0 ave      900404 max      900404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900404
Ave neighs/atom = 225.10100
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 = 292.703377193833, Press = 0.449562567803171
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17495.638   -17495.638   -17646.819   -17646.819     292.4699     292.4699    43938.643    43938.643   -1033.3225   -1033.3225 
   30000   -17496.718   -17496.718   -17648.964   -17648.964    294.53038    294.53038    43974.629    43974.629   -2566.5126   -2566.5126 
Loop time of 90.9646 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.950 ns/day, 25.268 hours/ns, 10.993 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    | 89.955     | 89.955     | 89.955     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19654    | 0.19654    | 0.19654    |   0.0 |  0.22
Output  | 0.00017852 | 0.00017852 | 0.00017852 |   0.0 |  0.00
Modify  | 0.70831    | 0.70831    | 0.70831    |   0.0 |  0.78
Other   |            | 0.1051     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900272.0 ave      900272 max      900272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900272
Ave neighs/atom = 225.06800
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 = 292.721023278217, Press = 2.53498078034422
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17496.718   -17496.718   -17648.964   -17648.964    294.53038    294.53038    43974.629    43974.629   -2566.5126   -2566.5126 
   31000   -17493.123   -17493.123   -17647.817   -17647.817    299.26643    299.26643     43946.39     43946.39   -1394.8657   -1394.8657 
Loop time of 87.3128 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.990 ns/day, 24.254 hours/ns, 11.453 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    | 86.329     | 86.329     | 86.329     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19462    | 0.19462    | 0.19462    |   0.0 |  0.22
Output  | 0.00017509 | 0.00017509 | 0.00017509 |   0.0 |  0.00
Modify  | 0.68551    | 0.68551    | 0.68551    |   0.0 |  0.79
Other   |            | 0.1031     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899888.0 ave      899888 max      899888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899888
Ave neighs/atom = 224.97200
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 = 292.704886729652, Press = 1.21799323829028
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17493.123   -17493.123   -17647.817   -17647.817    299.26643    299.26643     43946.39     43946.39   -1394.8657   -1394.8657 
   32000   -17493.613   -17493.613   -17645.588   -17645.588    294.00583    294.00583    43928.081    43928.081   -599.48001   -599.48001 
Loop time of 89.3137 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.967 ns/day, 24.809 hours/ns, 11.196 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    | 88.309     | 88.309     | 88.309     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19846    | 0.19846    | 0.19846    |   0.0 |  0.22
Output  | 0.00017399 | 0.00017399 | 0.00017399 |   0.0 |  0.00
Modify  | 0.70134    | 0.70134    | 0.70134    |   0.0 |  0.79
Other   |            | 0.1049     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900264.0 ave      900264 max      900264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900264
Ave neighs/atom = 225.06600
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 = 292.742043647279, Press = 0.454561712174361
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17493.613   -17493.613   -17645.588   -17645.588    294.00583    294.00583    43928.081    43928.081   -599.48001   -599.48001 
   33000   -17491.316   -17491.316   -17643.325   -17643.325    294.07065    294.07065    43922.578    43922.578   -308.34268   -308.34268 
Loop time of 89.2643 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.968 ns/day, 24.796 hours/ns, 11.203 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    | 88.265     | 88.265     | 88.265     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19731    | 0.19731    | 0.19731    |   0.0 |  0.22
Output  | 0.00017888 | 0.00017888 | 0.00017888 |   0.0 |  0.00
Modify  | 0.69896    | 0.69896    | 0.69896    |   0.0 |  0.78
Other   |            | 0.1032     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900534.0 ave      900534 max      900534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900534
Ave neighs/atom = 225.13350
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 = 292.748100824041, Press = 0.263832319202604
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -17491.316   -17491.316   -17643.325   -17643.325    294.07065    294.07065    43922.578    43922.578   -308.34268   -308.34268 
   34000   -17493.924   -17493.924   -17646.641   -17646.641    295.44077    295.44077    43915.026    43915.026   -170.21687   -170.21687 
Loop time of 86.7089 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.996 ns/day, 24.086 hours/ns, 11.533 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    | 85.736     | 85.736     | 85.736     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19186    | 0.19186    | 0.19186    |   0.0 |  0.22
Output  | 0.00017833 | 0.00017833 | 0.00017833 |   0.0 |  0.00
Modify  | 0.6784     | 0.6784     | 0.6784     |   0.0 |  0.78
Other   |            | 0.1024     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8196.00 ave        8196 max        8196 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:      900736.0 ave      900736 max      900736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900736
Ave neighs/atom = 225.18400
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 = 292.779430439668, Press = 0.777254112788009
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17493.924   -17493.924   -17646.641   -17646.641    295.44077    295.44077    43915.026    43915.026   -170.21687   -170.21687 
   35000   -17489.066   -17489.066   -17641.368   -17641.368     294.6385     294.6385    43903.369    43903.369    596.67667    596.67667 
Loop time of 88.0861 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.981 ns/day, 24.468 hours/ns, 11.353 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    | 87.102     | 87.102     | 87.102     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19461    | 0.19461    | 0.19461    |   0.0 |  0.22
Output  | 0.00017761 | 0.00017761 | 0.00017761 |   0.0 |  0.00
Modify  | 0.6857     | 0.6857     | 0.6857     |   0.0 |  0.78
Other   |            | 0.1035     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900622.0 ave      900622 max      900622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900622
Ave neighs/atom = 225.15550
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 = 292.841399909402, Press = 2.37463452764907
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -17489.066   -17489.066   -17641.368   -17641.368     294.6385     294.6385    43903.369    43903.369    596.67667    596.67667 
   36000   -17494.637   -17494.637   -17648.503   -17648.503    297.66448    297.66448    43891.512    43891.512    641.24236    641.24236 
Loop time of 88.4392 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.977 ns/day, 24.566 hours/ns, 11.307 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    | 87.452     | 87.452     | 87.452     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19524    | 0.19524    | 0.19524    |   0.0 |  0.22
Output  | 0.00018763 | 0.00018763 | 0.00018763 |   0.0 |  0.00
Modify  | 0.68883    | 0.68883    | 0.68883    |   0.0 |  0.78
Other   |            | 0.1029     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900942.0 ave      900942 max      900942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900942
Ave neighs/atom = 225.23550
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 = 292.909061522373, Press = 1.4971358750328
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -17494.637   -17494.637   -17648.503   -17648.503    297.66448    297.66448    43891.512    43891.512    641.24236    641.24236 
   37000   -17493.006   -17493.006   -17645.588   -17645.588    295.18028    295.18028    43887.705    43887.705    979.08382    979.08382 
Loop time of 89.3077 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.967 ns/day, 24.808 hours/ns, 11.197 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    | 88.311     | 88.311     | 88.311     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19566    | 0.19566    | 0.19566    |   0.0 |  0.22
Output  | 0.00017346 | 0.00017346 | 0.00017346 |   0.0 |  0.00
Modify  | 0.69821    | 0.69821    | 0.69821    |   0.0 |  0.78
Other   |            | 0.1029     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900800.0 ave      900800 max      900800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900800
Ave neighs/atom = 225.20000
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 = 292.936027299176, Press = 0.537054378582717
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -17493.006   -17493.006   -17645.588   -17645.588    295.18028    295.18028    43887.705    43887.705    979.08382    979.08382 
   38000   -17490.496   -17490.496   -17642.472   -17642.472    294.00807    294.00807    43879.878    43879.878    1429.4866    1429.4866 
Loop time of 89.2979 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.968 ns/day, 24.805 hours/ns, 11.198 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    | 88.296     | 88.296     | 88.296     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19716    | 0.19716    | 0.19716    |   0.0 |  0.22
Output  | 0.00017352 | 0.00017352 | 0.00017352 |   0.0 |  0.00
Modify  | 0.70076    | 0.70076    | 0.70076    |   0.0 |  0.78
Other   |            | 0.1041     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900994.0 ave      900994 max      900994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900994
Ave neighs/atom = 225.24850
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 = 292.999866230035, Press = 0.487405544559819
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -17490.496   -17490.496   -17642.472   -17642.472    294.00807    294.00807    43879.878    43879.878    1429.4866    1429.4866 
   39000   -17492.944   -17492.944   -17643.218   -17643.218    290.71636    290.71636    43875.634    43875.634    1536.8079    1536.8079 
Loop time of 89.1989 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.969 ns/day, 24.777 hours/ns, 11.211 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    | 88.2       | 88.2       | 88.2       |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19533    | 0.19533    | 0.19533    |   0.0 |  0.22
Output  | 0.00022567 | 0.00022567 | 0.00022567 |   0.0 |  0.00
Modify  | 0.69951    | 0.69951    | 0.69951    |   0.0 |  0.78
Other   |            | 0.1034     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      901036.0 ave      901036 max      901036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901036
Ave neighs/atom = 225.25900
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 = 293.025544343256, Press = 0.467630934766735
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -17492.944   -17492.944   -17643.218   -17643.218    290.71636    290.71636    43875.634    43875.634    1536.8079    1536.8079 
   40000   -17495.235   -17495.235   -17644.338   -17644.338    288.44951    288.44951     43861.71     43861.71    2061.5991    2061.5991 
Loop time of 88.2445 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.979 ns/day, 24.512 hours/ns, 11.332 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    | 87.257     | 87.257     | 87.257     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19609    | 0.19609    | 0.19609    |   0.0 |  0.22
Output  | 0.00017751 | 0.00017751 | 0.00017751 |   0.0 |  0.00
Modify  | 0.68811    | 0.68811    | 0.68811    |   0.0 |  0.78
Other   |            | 0.1033     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      901170.0 ave      901170 max      901170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901170
Ave neighs/atom = 225.29250
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 = 293.050077497663, Press = 0.534390318610865
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -17495.235   -17495.235   -17644.338   -17644.338    288.44951    288.44951     43861.71     43861.71    2061.5991    2061.5991 
   41000   -17488.669   -17488.669   -17642.319   -17642.319    297.24599    297.24599    43852.159    43852.159     2673.409     2673.409 
Loop time of 87.2321 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.990 ns/day, 24.231 hours/ns, 11.464 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    | 86.25      | 86.25      | 86.25      |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19553    | 0.19553    | 0.19553    |   0.0 |  0.22
Output  | 0.0002281  | 0.0002281  | 0.0002281  |   0.0 |  0.00
Modify  | 0.68273    | 0.68273    | 0.68273    |   0.0 |  0.78
Other   |            | 0.1039     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      901174.0 ave      901174 max      901174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901174
Ave neighs/atom = 225.29350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.081365860083, Press = 0.67989030691049
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -17488.669   -17488.669   -17642.319   -17642.319    297.24599    297.24599    43852.159    43852.159     2673.409     2673.409 
   42000   -17493.882   -17493.882   -17642.716   -17642.716    287.92946    287.92946    43852.343    43852.343    2431.8926    2431.8926 
Loop time of 87.8595 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.983 ns/day, 24.405 hours/ns, 11.382 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    | 86.876     | 86.876     | 86.876     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19349    | 0.19349    | 0.19349    |   0.0 |  0.22
Output  | 0.00017517 | 0.00017517 | 0.00017517 |   0.0 |  0.00
Modify  | 0.68643    | 0.68643    | 0.68643    |   0.0 |  0.78
Other   |            | 0.1036     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      901310.0 ave      901310 max      901310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901310
Ave neighs/atom = 225.32750
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
43913.3266752583

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0