# 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 3.520024351775646*${_u_distance}
variable latticeconst_converted equal 3.520024351775646*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52002435177565
Lattice spacing in x,y,z = 3.5200244 3.5200244 3.5200244
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 (35.200244 35.200244 35.200244)
  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 (35.200244 35.200244 35.200244)
  create_atoms CPU = 0.002 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_SamolyukBelandStocks_2016_NiPd__MO_532072268679_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 43615.1131909852    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43615.1131909852/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43615.1131909852/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43615.1131909852/(1*1*${_u_distance})
variable      V0_metal equal 43615.1131909852/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43615.1131909852*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43615.1131909852 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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_532072268679_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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      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   -17665.615   -17665.615   -17796.471   -17796.471       253.15       253.15    43615.113    43615.113    3204.6332    3204.6332 
    1000   -17525.166   -17525.166   -17656.058   -17656.058    253.21882    253.21882    43923.732    43923.732   -1680.2971   -1680.2971 
Loop time of 67.0755 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.288 ns/day, 18.632 hours/ns, 14.909 timesteps/s
98.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.313     | 66.313     | 66.313     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12266    | 0.12266    | 0.12266    |   0.0 |  0.18
Output  | 0.0004989  | 0.0004989  | 0.0004989  |   0.0 |  0.00
Modify  | 0.55207    | 0.55207    | 0.55207    |   0.0 |  0.82
Other   |            | 0.0871     |            |       |  0.13

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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      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   -17525.166   -17525.166   -17656.058   -17656.058    253.21882    253.21882    43923.732    43923.732   -1680.2971   -1680.2971 
    2000   -17534.696   -17534.696   -17658.907   -17658.907    240.29545    240.29545    43850.522    43850.522    732.38632    732.38632 
Loop time of 70.2786 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.229 ns/day, 19.522 hours/ns, 14.229 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    | 69.503     | 69.503     | 69.503     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12863    | 0.12863    | 0.12863    |   0.0 |  0.18
Output  | 0.00023173 | 0.00023173 | 0.00023173 |   0.0 |  0.00
Modify  | 0.56523    | 0.56523    | 0.56523    |   0.0 |  0.80
Other   |            | 0.08129    |            |       |  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:      889566.0 ave      889566 max      889566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889566
Ave neighs/atom = 222.39150
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      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   -17534.696   -17534.696   -17658.907   -17658.907    240.29545    240.29545    43850.522    43850.522    732.38632    732.38632 
    3000   -17531.837   -17531.837   -17666.737   -17666.737    260.97405    260.97405     43880.25     43880.25   -504.08971   -504.08971 
Loop time of 71.4223 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.210 ns/day, 19.840 hours/ns, 14.001 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    | 70.635     | 70.635     | 70.635     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13046    | 0.13046    | 0.13046    |   0.0 |  0.18
Output  | 0.00024224 | 0.00024224 | 0.00024224 |   0.0 |  0.00
Modify  | 0.5746     | 0.5746     | 0.5746     |   0.0 |  0.80
Other   |            | 0.08223    |            |       |  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:      890664.0 ave      890664 max      890664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 890664
Ave neighs/atom = 222.66600
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      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   -17531.837   -17531.837   -17666.737   -17666.737    260.97405    260.97405     43880.25     43880.25   -504.08971   -504.08971 
    4000   -17531.061   -17531.061   -17660.915   -17660.915    251.21284    251.21284    43881.797    43881.797   -229.10306   -229.10306 
Loop time of 68.1646 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.268 ns/day, 18.935 hours/ns, 14.670 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    | 67.406     | 67.406     | 67.406     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12585    | 0.12585    | 0.12585    |   0.0 |  0.18
Output  | 0.00025106 | 0.00025106 | 0.00025106 |   0.0 |  0.00
Modify  | 0.55192    | 0.55192    | 0.55192    |   0.0 |  0.81
Other   |            | 0.08091    |            |       |  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:      891088.0 ave      891088 max      891088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 891088
Ave neighs/atom = 222.77200
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      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   -17531.061   -17531.061   -17660.915   -17660.915    251.21284    251.21284    43881.797    43881.797   -229.10306   -229.10306 
    5000    -17534.44    -17534.44   -17664.899   -17664.899    252.38234    252.38234    43848.709    43848.709    644.31547    644.31547 
Loop time of 71.5535 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.207 ns/day, 19.876 hours/ns, 13.976 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    | 70.762     | 70.762     | 70.762     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13157    | 0.13157    | 0.13157    |   0.0 |  0.18
Output  | 0.00018419 | 0.00018419 | 0.00018419 |   0.0 |  0.00
Modify  | 0.57787    | 0.57787    | 0.57787    |   0.0 |  0.81
Other   |            | 0.08219    |            |       |  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:      889926.0 ave      889926 max      889926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889926
Ave neighs/atom = 222.48150
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 = 251.355995016451, Press = 137.546554856439
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      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    -17534.44    -17534.44   -17664.899   -17664.899    252.38234    252.38234    43848.709    43848.709    644.31547    644.31547 
    6000   -17530.023   -17530.023   -17660.588   -17660.588    252.58753    252.58753    43910.081    43910.081   -1520.8302   -1520.8302 
Loop time of 71.4869 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.209 ns/day, 19.857 hours/ns, 13.989 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    | 70.683     | 70.683     | 70.683     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1318     | 0.1318     | 0.1318     |   0.0 |  0.18
Output  | 0.00018146 | 0.00018146 | 0.00018146 |   0.0 |  0.00
Modify  | 0.59041    | 0.59041    | 0.59041    |   0.0 |  0.83
Other   |            | 0.08196    |            |       |  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:      891118.0 ave      891118 max      891118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 891118
Ave neighs/atom = 222.77950
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 = 252.796514773617, Press = -6.52463883143261
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      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   -17530.023   -17530.023   -17660.588   -17660.588    252.58753    252.58753    43910.081    43910.081   -1520.8302   -1520.8302 
    7000   -17535.136   -17535.136   -17663.666   -17663.666    248.65182    248.65182    43817.943    43817.943    1905.6806    1905.6806 
Loop time of 71.4266 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.210 ns/day, 19.841 hours/ns, 14.000 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.622     | 70.622     | 70.622     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13108    | 0.13108    | 0.13108    |   0.0 |  0.18
Output  | 0.00020175 | 0.00020175 | 0.00020175 |   0.0 |  0.00
Modify  | 0.59034    | 0.59034    | 0.59034    |   0.0 |  0.83
Other   |            | 0.08271    |            |       |  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:      889966.0 ave      889966 max      889966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889966
Ave neighs/atom = 222.49150
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 = 252.999231177385, Press = -4.59859876489443
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      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   -17535.136   -17535.136   -17663.666   -17663.666    248.65182    248.65182    43817.943    43817.943    1905.6806    1905.6806 
    8000   -17531.736   -17531.736   -17663.652   -17663.652    255.20072    255.20072    43917.479    43917.479   -1874.7179   -1874.7179 
Loop time of 69.5236 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.243 ns/day, 19.312 hours/ns, 14.384 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    | 68.741     | 68.741     | 68.741     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12821    | 0.12821    | 0.12821    |   0.0 |  0.18
Output  | 0.00019609 | 0.00019609 | 0.00019609 |   0.0 |  0.00
Modify  | 0.57457    | 0.57457    | 0.57457    |   0.0 |  0.83
Other   |            | 0.07948    |            |       |  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:      891024.0 ave      891024 max      891024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 891024
Ave neighs/atom = 222.75600
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 = 252.995208113221, Press = 9.41041607741633
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      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   -17531.736   -17531.736   -17663.652   -17663.652    255.20072    255.20072    43917.479    43917.479   -1874.7179   -1874.7179 
    9000   -17532.943   -17532.943    -17663.69    -17663.69    252.93848    252.93848    43860.121    43860.121     355.1731     355.1731 
Loop time of 67.5975 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.278 ns/day, 18.777 hours/ns, 14.793 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.84      | 66.84      | 66.84      |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12441    | 0.12441    | 0.12441    |   0.0 |  0.18
Output  | 0.00035161 | 0.00035161 | 0.00035161 |   0.0 |  0.00
Modify  | 0.55844    | 0.55844    | 0.55844    |   0.0 |  0.83
Other   |            | 0.07428    |            |       |  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:      890074.0 ave      890074 max      890074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 890074
Ave neighs/atom = 222.51850
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 = 253.340149599699, Press = -4.20288873019639
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      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   -17532.943   -17532.943    -17663.69    -17663.69    252.93848    252.93848    43860.121    43860.121     355.1731     355.1731 
   10000     -17530.1     -17530.1   -17661.693   -17661.693    254.57598    254.57598    43870.125    43870.125    15.048018    15.048018 
Loop time of 68.8549 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.255 ns/day, 19.126 hours/ns, 14.523 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.085     | 68.085     | 68.085     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12763    | 0.12763    | 0.12763    |   0.0 |  0.19
Output  | 0.00018641 | 0.00018641 | 0.00018641 |   0.0 |  0.00
Modify  | 0.56533    | 0.56533    | 0.56533    |   0.0 |  0.82
Other   |            | 0.07666    |            |       |  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:      890480.0 ave      890480 max      890480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 890480
Ave neighs/atom = 222.62000
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 = 253.391400049396, Press = 2.01417136575342
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      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     -17530.1     -17530.1   -17661.693   -17661.693    254.57598    254.57598    43870.125    43870.125    15.048018    15.048018 
   11000   -17532.148   -17532.148   -17662.111   -17662.111    251.42078    251.42078    43869.009    43869.009    89.260238    89.260238 
Loop time of 69.0497 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.251 ns/day, 19.180 hours/ns, 14.482 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.277     | 68.277     | 68.277     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12731    | 0.12731    | 0.12731    |   0.0 |  0.18
Output  | 0.00018988 | 0.00018988 | 0.00018988 |   0.0 |  0.00
Modify  | 0.56862    | 0.56862    | 0.56862    |   0.0 |  0.82
Other   |            | 0.07615    |            |       |  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:      890454.0 ave      890454 max      890454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 890454
Ave neighs/atom = 222.61350
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 = 253.336073798364, Press = -1.20917643080751
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      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   -17532.148   -17532.148   -17662.111   -17662.111    251.42078    251.42078    43869.009    43869.009    89.260238    89.260238 
   12000   -17531.864   -17531.864     -17663.3     -17663.3    254.27201    254.27201    43877.504    43877.504    -292.5889    -292.5889 
Loop time of 69.1522 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.249 ns/day, 19.209 hours/ns, 14.461 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.38      | 68.38      | 68.38      |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12771    | 0.12771    | 0.12771    |   0.0 |  0.18
Output  | 0.00018595 | 0.00018595 | 0.00018595 |   0.0 |  0.00
Modify  | 0.569      | 0.569      | 0.569      |   0.0 |  0.82
Other   |            | 0.07543    |            |       |  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:      890460.0 ave      890460 max      890460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 890460
Ave neighs/atom = 222.61500
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 = 253.559033461934, Press = 1.4456049991192
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      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   -17531.864   -17531.864     -17663.3     -17663.3    254.27201    254.27201    43877.504    43877.504    -292.5889    -292.5889 
   13000   -17530.642   -17530.642   -17664.789   -17664.789    259.51576    259.51576     43869.08     43869.08    184.16321    184.16321 
Loop time of 65.136 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.326 ns/day, 18.093 hours/ns, 15.352 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    | 64.403     | 64.403     | 64.403     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1203     | 0.1203     | 0.1203     |   0.0 |  0.18
Output  | 0.00018713 | 0.00018713 | 0.00018713 |   0.0 |  0.00
Modify  | 0.53946    | 0.53946    | 0.53946    |   0.0 |  0.83
Other   |            | 0.0731     |            |       |  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:      890530.0 ave      890530 max      890530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 890530
Ave neighs/atom = 222.63250
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 = 253.616022872832, Press = -2.05134171553914
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      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   -17530.642   -17530.642   -17664.789   -17664.789    259.51576    259.51576     43869.08     43869.08    184.16321    184.16321 
   14000   -17533.053   -17533.053   -17661.839   -17661.839    249.14462    249.14462    43857.981    43857.981    611.47892    611.47892 
Loop time of 69.0817 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.251 ns/day, 19.189 hours/ns, 14.476 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.309     | 68.309     | 68.309     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12771    | 0.12771    | 0.12771    |   0.0 |  0.18
Output  | 0.00021166 | 0.00021166 | 0.00021166 |   0.0 |  0.00
Modify  | 0.56934    | 0.56934    | 0.56934    |   0.0 |  0.82
Other   |            | 0.07542    |            |       |  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:      890782.0 ave      890782 max      890782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 890782
Ave neighs/atom = 222.69550
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 = 253.798577893824, Press = 1.94655842370445
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      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   -17533.053   -17533.053   -17661.839   -17661.839    249.14462    249.14462    43857.981    43857.981    611.47892    611.47892 
   15000   -17528.295   -17528.295   -17661.006   -17661.006    256.73859    256.73859    43901.832    43901.832   -1010.1496   -1010.1496 
Loop time of 69.214 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.248 ns/day, 19.226 hours/ns, 14.448 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    | 68.441     | 68.441     | 68.441     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12775    | 0.12775    | 0.12775    |   0.0 |  0.18
Output  | 0.00021105 | 0.00021105 | 0.00021105 |   0.0 |  0.00
Modify  | 0.56859    | 0.56859    | 0.56859    |   0.0 |  0.82
Other   |            | 0.07613    |            |       |  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:      890826.0 ave      890826 max      890826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 890826
Ave neighs/atom = 222.70650
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 = 253.776502154547, Press = -3.32973243160527
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      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   -17528.295   -17528.295   -17661.006   -17661.006    256.73859    256.73859    43901.832    43901.832   -1010.1496   -1010.1496 
   16000   -17534.588   -17534.588   -17664.534   -17664.534    251.39039    251.39039    43819.667    43819.667    1988.0486    1988.0486 
Loop time of 69.2421 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.248 ns/day, 19.234 hours/ns, 14.442 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    | 68.466     | 68.466     | 68.466     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12824    | 0.12824    | 0.12824    |   0.0 |  0.19
Output  | 0.00018446 | 0.00018446 | 0.00018446 |   0.0 |  0.00
Modify  | 0.57131    | 0.57131    | 0.57131    |   0.0 |  0.83
Other   |            | 0.0763     |            |       |  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:      890492.0 ave      890492 max      890492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 890492
Ave neighs/atom = 222.62300
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 = 253.755983953564, Press = 3.06345893781653
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      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   -17534.588   -17534.588   -17664.534   -17664.534    251.39039    251.39039    43819.667    43819.667    1988.0486    1988.0486 
   17000   -17530.286   -17530.286   -17664.389   -17664.389    259.43032    259.43032    43929.494    43929.494   -2274.4159   -2274.4159 
Loop time of 69.2371 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.248 ns/day, 19.233 hours/ns, 14.443 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    | 68.463     | 68.463     | 68.463     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12801    | 0.12801    | 0.12801    |   0.0 |  0.18
Output  | 0.00018601 | 0.00018601 | 0.00018601 |   0.0 |  0.00
Modify  | 0.56853    | 0.56853    | 0.56853    |   0.0 |  0.82
Other   |            | 0.07766    |            |       |  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:      891392.0 ave      891392 max      891392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 891392
Ave neighs/atom = 222.84800
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 = 253.836213268857, Press = -1.48827171448688
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      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   -17530.286   -17530.286   -17664.389   -17664.389    259.43032    259.43032    43929.494    43929.494   -2274.4159   -2274.4159 
   18000   -17533.354   -17533.354    -17662.79    -17662.79    250.40378    250.40378    43847.391    43847.391    907.96473    907.96473 
Loop time of 69.1914 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.249 ns/day, 19.220 hours/ns, 14.453 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.418     | 68.418     | 68.418     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1273     | 0.1273     | 0.1273     |   0.0 |  0.18
Output  | 0.00018767 | 0.00018767 | 0.00018767 |   0.0 |  0.00
Modify  | 0.56977    | 0.56977    | 0.56977    |   0.0 |  0.82
Other   |            | 0.07571    |            |       |  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:      890244.0 ave      890244 max      890244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 890244
Ave neighs/atom = 222.56100
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 = 253.77908303779, Press = -0.106880519203827
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      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   -17533.354   -17533.354    -17662.79    -17662.79    250.40378    250.40378    43847.391    43847.391    907.96473    907.96473 
   19000    -17533.75    -17533.75   -17664.289   -17664.289    252.53632    252.53632     43891.52     43891.52    -875.2291    -875.2291 
Loop time of 69.2156 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.248 ns/day, 19.227 hours/ns, 14.448 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.444     | 68.444     | 68.444     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12749    | 0.12749    | 0.12749    |   0.0 |  0.18
Output  | 0.00018567 | 0.00018567 | 0.00018567 |   0.0 |  0.00
Modify  | 0.56849    | 0.56849    | 0.56849    |   0.0 |  0.82
Other   |            | 0.07574    |            |       |  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:      890926.0 ave      890926 max      890926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 890926
Ave neighs/atom = 222.73150
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 = 253.791132519591, Press = 0.341374527588021
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      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    -17533.75    -17533.75   -17664.289   -17664.289    252.53632    252.53632     43891.52     43891.52    -875.2291    -875.2291 
   20000   -17532.707   -17532.707     -17660.7     -17660.7    247.61177    247.61177    43858.741    43858.741     573.5017     573.5017 
Loop time of 69.2171 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.248 ns/day, 19.227 hours/ns, 14.447 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    | 68.445     | 68.445     | 68.445     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12781    | 0.12781    | 0.12781    |   0.0 |  0.18
Output  | 0.00018965 | 0.00018965 | 0.00018965 |   0.0 |  0.00
Modify  | 0.56893    | 0.56893    | 0.56893    |   0.0 |  0.82
Other   |            | 0.07565    |            |       |  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:      890584.0 ave      890584 max      890584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 890584
Ave neighs/atom = 222.64600
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 = 253.625034260276, Press = -1.45015680996586
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      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   -17532.707   -17532.707     -17660.7     -17660.7    247.61177    247.61177    43858.741    43858.741     573.5017     573.5017 
   21000   -17534.836   -17534.836   -17665.507   -17665.507    252.79167    252.79167    43886.801    43886.801   -694.65836   -694.65836 
Loop time of 54.7359 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.578 ns/day, 15.204 hours/ns, 18.270 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    | 54.108     | 54.108     | 54.108     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1023     | 0.1023     | 0.1023     |   0.0 |  0.19
Output  | 0.00024029 | 0.00024029 | 0.00024029 |   0.0 |  0.00
Modify  | 0.46025    | 0.46025    | 0.46025    |   0.0 |  0.84
Other   |            | 0.06502    |            |       |  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:      890536.0 ave      890536 max      890536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 890536
Ave neighs/atom = 222.63400
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 = 253.579186222835, Press = 2.05951090752888
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      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   -17534.836   -17534.836   -17665.507   -17665.507    252.79167    252.79167    43886.801    43886.801   -694.65836   -694.65836 
   22000   -17533.196   -17533.196   -17662.715   -17662.715    250.56408    250.56408    43859.175    43859.175    496.13195    496.13195 
Loop time of 53.2005 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.624 ns/day, 14.778 hours/ns, 18.797 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.589     | 52.589     | 52.589     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099307   | 0.099307   | 0.099307   |   0.0 |  0.19
Output  | 0.00018808 | 0.00018808 | 0.00018808 |   0.0 |  0.00
Modify  | 0.44589    | 0.44589    | 0.44589    |   0.0 |  0.84
Other   |            | 0.06584    |            |       |  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:      890464.0 ave      890464 max      890464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 890464
Ave neighs/atom = 222.61600
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 = 253.41454618445, Press = -3.83691994605767
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      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   -17533.196   -17533.196   -17662.715   -17662.715    250.56408    250.56408    43859.175    43859.175    496.13195    496.13195 
   23000   -17535.427   -17535.427   -17664.483   -17664.483    249.66625    249.66625    43854.685    43854.685    551.03712    551.03712 
Loop time of 69.1836 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.249 ns/day, 19.218 hours/ns, 14.454 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.414     | 68.414     | 68.414     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12759    | 0.12759    | 0.12759    |   0.0 |  0.18
Output  | 0.00020226 | 0.00020226 | 0.00020226 |   0.0 |  0.00
Modify  | 0.56683    | 0.56683    | 0.56683    |   0.0 |  0.82
Other   |            | 0.07518    |            |       |  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:      890700.0 ave      890700 max      890700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 890700
Ave neighs/atom = 222.67500
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 = 253.402529732345, Press = 2.61913590125397
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      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   -17535.427   -17535.427   -17664.483   -17664.483    249.66625    249.66625    43854.685    43854.685    551.03712    551.03712 
   24000   -17530.524   -17530.524   -17661.306   -17661.306    253.00664    253.00664    43894.707    43894.707   -834.15511   -834.15511 
Loop time of 69.2037 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.248 ns/day, 19.223 hours/ns, 14.450 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.434     | 68.434     | 68.434     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12699    | 0.12699    | 0.12699    |   0.0 |  0.18
Output  | 0.00018486 | 0.00018486 | 0.00018486 |   0.0 |  0.00
Modify  | 0.56785    | 0.56785    | 0.56785    |   0.0 |  0.82
Other   |            | 0.0749     |            |       |  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:      890700.0 ave      890700 max      890700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 890700
Ave neighs/atom = 222.67500
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 = 253.326917131751, Press = -1.48050418534726
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      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   -17530.524   -17530.524   -17661.306   -17661.306    253.00664    253.00664    43894.707    43894.707   -834.15511   -834.15511 
   25000   -17536.108   -17536.108   -17664.439   -17664.439    248.26653    248.26653    43836.209    43836.209    1244.6318    1244.6318 
Loop time of 69.1013 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.250 ns/day, 19.195 hours/ns, 14.471 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.332     | 68.332     | 68.332     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12681    | 0.12681    | 0.12681    |   0.0 |  0.18
Output  | 0.00018616 | 0.00018616 | 0.00018616 |   0.0 |  0.00
Modify  | 0.56768    | 0.56768    | 0.56768    |   0.0 |  0.82
Other   |            | 0.07474    |            |       |  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:      890224.0 ave      890224 max      890224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 890224
Ave neighs/atom = 222.55600
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 = 253.271579087624, Press = 0.63996124941722
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      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   -17536.108   -17536.108   -17664.439   -17664.439    248.26653    248.26653    43836.209    43836.209    1244.6318    1244.6318 
   26000   -17530.866   -17530.866   -17663.521   -17663.521    256.63088    256.63088    43914.013    43914.013   -1734.9907   -1734.9907 
Loop time of 69.0842 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.251 ns/day, 19.190 hours/ns, 14.475 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.314     | 68.314     | 68.314     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12743    | 0.12743    | 0.12743    |   0.0 |  0.18
Output  | 0.00019221 | 0.00019221 | 0.00019221 |   0.0 |  0.00
Modify  | 0.56804    | 0.56804    | 0.56804    |   0.0 |  0.82
Other   |            | 0.07479    |            |       |  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:      891056.0 ave      891056 max      891056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 891056
Ave neighs/atom = 222.76400
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
43871.3684110656

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0