# 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 3.5192944586277033*${_u_distance}
variable latticeconst_converted equal 3.5192944586277033*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.5192944586277
Lattice spacing in x,y,z = 3.5192945 3.5192945 3.5192945
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 (35.192945 35.192945 35.192945)
  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 (35.192945 35.192945 35.192945)
  create_atoms CPU = 0.005 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_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_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 43587.9874368387    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43587.9874368387/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43587.9874368387/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43587.9874368387/(1*1*${_u_distance})
variable      V0_metal equal 43587.9874368387/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43587.9874368387*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43587.9874368387 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_677715648236_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17668.113   -17668.113   -17798.969   -17798.969       253.15       253.15    43587.987    43587.987    3206.6332    3206.6332 
    1000   -17525.227   -17525.227   -17658.528   -17658.528    257.87945    257.87945    43593.042    43593.042   -56.113094   -56.113094 
Loop time of 65.0427 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.328 ns/day, 18.067 hours/ns, 15.375 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    | 64.042     | 64.042     | 64.042     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20238    | 0.20238    | 0.20238    |   0.0 |  0.31
Output  | 0.000233   | 0.000233   | 0.000233   |   0.0 |  0.00
Modify  | 0.6953     | 0.6953     | 0.6953     |   0.0 |  1.07
Other   |            | 0.1027     |            |       |  0.16

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:      704000.0 ave      704000 max      704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17525.227   -17525.227   -17658.528   -17658.528    257.87945    257.87945    43593.042    43593.042   -56.113094   -56.113094 
    2000   -17535.096   -17535.096   -17668.519   -17668.519    258.11667    258.11667    43553.512    43553.512    1445.3867    1445.3867 
Loop time of 63.938 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.351 ns/day, 17.761 hours/ns, 15.640 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    | 62.966     | 62.966     | 62.966     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19762    | 0.19762    | 0.19762    |   0.0 |  0.31
Output  | 0.00021263 | 0.00021263 | 0.00021263 |   0.0 |  0.00
Modify  | 0.67182    | 0.67182    | 0.67182    |   0.0 |  1.05
Other   |            | 0.1024     |            |       |  0.16

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:      697882.0 ave      697882 max      697882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697882
Ave neighs/atom = 174.47050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17535.096   -17535.096   -17668.519   -17668.519    258.11667    258.11667    43553.512    43553.512    1445.3867    1445.3867 
    3000   -17533.599   -17533.599   -17661.597   -17661.597    247.62104    247.62104    43606.917    43606.917   -649.61285   -649.61285 
Loop time of 64.8947 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.331 ns/day, 18.026 hours/ns, 15.410 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    | 63.914     | 63.914     | 63.914     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19959    | 0.19959    | 0.19959    |   0.0 |  0.31
Output  | 0.00021373 | 0.00021373 | 0.00021373 |   0.0 |  0.00
Modify  | 0.67783    | 0.67783    | 0.67783    |   0.0 |  1.04
Other   |            | 0.103      |            |       |  0.16

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:      698812.0 ave      698812 max      698812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698812
Ave neighs/atom = 174.70300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17533.599   -17533.599   -17661.597   -17661.597    247.62104    247.62104    43606.917    43606.917   -649.61285   -649.61285 
    4000   -17532.409   -17532.409   -17659.145   -17659.145    245.17935    245.17935     43603.01     43603.01   -764.58655   -764.58655 
Loop time of 65.1905 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.325 ns/day, 18.108 hours/ns, 15.340 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.197     | 64.197     | 64.197     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20057    | 0.20057    | 0.20057    |   0.0 |  0.31
Output  | 0.00021497 | 0.00021497 | 0.00021497 |   0.0 |  0.00
Modify  | 0.68936    | 0.68936    | 0.68936    |   0.0 |  1.06
Other   |            | 0.103      |            |       |  0.16

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:      697526.0 ave      697526 max      697526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697526
Ave neighs/atom = 174.38150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17532.409   -17532.409   -17659.145   -17659.145    245.17935    245.17935     43603.01     43603.01   -764.58655   -764.58655 
    5000   -17534.736   -17534.736    -17660.49    -17660.49    243.27907    243.27907    43540.914    43540.914    1542.5517    1542.5517 
Loop time of 65.9573 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.310 ns/day, 18.321 hours/ns, 15.161 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    | 64.952     | 64.952     | 64.952     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20165    | 0.20165    | 0.20165    |   0.0 |  0.31
Output  | 0.00017777 | 0.00017777 | 0.00017777 |   0.0 |  0.00
Modify  | 0.70111    | 0.70111    | 0.70111    |   0.0 |  1.06
Other   |            | 0.1024     |            |       |  0.16

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:      697154.0 ave      697154 max      697154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697154
Ave neighs/atom = 174.28850
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 = 251.307519951771, Press = -449.84749440226
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17534.736   -17534.736    -17660.49    -17660.49    243.27907    243.27907    43540.914    43540.914    1542.5517    1542.5517 
    6000    -17531.12    -17531.12   -17656.379   -17656.379    242.32197    242.32197    43609.739    43609.739   -966.65698   -966.65698 
Loop time of 65.362 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.322 ns/day, 18.156 hours/ns, 15.299 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    | 64.351     | 64.351     | 64.351     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20024    | 0.20024    | 0.20024    |   0.0 |  0.31
Output  | 0.00023056 | 0.00023056 | 0.00023056 |   0.0 |  0.00
Modify  | 0.70913    | 0.70913    | 0.70913    |   0.0 |  1.08
Other   |            | 0.1017     |            |       |  0.16

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:      698494.0 ave      698494 max      698494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698494
Ave neighs/atom = 174.62350
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 = 252.800245053196, Press = -17.72664936373
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -17531.12    -17531.12   -17656.379   -17656.379    242.32197    242.32197    43609.739    43609.739   -966.65698   -966.65698 
    7000   -17535.012   -17535.012   -17666.277   -17666.277    253.94089    253.94089    43608.801    43608.801   -713.51458   -713.51458 
Loop time of 65.4659 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.320 ns/day, 18.185 hours/ns, 15.275 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    | 64.455     | 64.455     | 64.455     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1991     | 0.1991     | 0.1991     |   0.0 |  0.30
Output  | 0.00021684 | 0.00021684 | 0.00021684 |   0.0 |  0.00
Modify  | 0.71015    | 0.71015    | 0.71015    |   0.0 |  1.08
Other   |            | 0.1016     |            |       |  0.16

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:      697124.0 ave      697124 max      697124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697124
Ave neighs/atom = 174.28100
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 = 253.083234627843, Press = -25.3039382178848
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17535.012   -17535.012   -17666.277   -17666.277    253.94089    253.94089    43608.801    43608.801   -713.51458   -713.51458 
    8000   -17533.416   -17533.416   -17664.988   -17664.988    254.53456    254.53456    43580.576    43580.576    433.35234    433.35234 
Loop time of 65.3012 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.323 ns/day, 18.139 hours/ns, 15.314 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.285     | 64.285     | 64.285     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20113    | 0.20113    | 0.20113    |   0.0 |  0.31
Output  | 0.00017357 | 0.00017357 | 0.00017357 |   0.0 |  0.00
Modify  | 0.71345    | 0.71345    | 0.71345    |   0.0 |  1.09
Other   |            | 0.1016     |            |       |  0.16

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:      698922.0 ave      698922 max      698922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698922
Ave neighs/atom = 174.73050
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 = 252.984841870819, Press = -16.4146576306091
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17533.416   -17533.416   -17664.988   -17664.988    254.53456    254.53456    43580.576    43580.576    433.35234    433.35234 
    9000   -17529.816   -17529.816   -17666.213   -17666.213    263.86768    263.86768    43589.138    43589.138    158.25542    158.25542 
Loop time of 64.8928 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.331 ns/day, 18.026 hours/ns, 15.410 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    | 63.888     | 63.888     | 63.888     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1982     | 0.1982     | 0.1982     |   0.0 |  0.31
Output  | 0.00017619 | 0.00017619 | 0.00017619 |   0.0 |  0.00
Modify  | 0.70459    | 0.70459    | 0.70459    |   0.0 |  1.09
Other   |            | 0.1018     |            |       |  0.16

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:      698020.0 ave      698020 max      698020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698020
Ave neighs/atom = 174.50500
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 = 253.024091341275, Press = -12.4897370323019
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17529.816   -17529.816   -17666.213   -17666.213    263.86768    263.86768    43589.138    43589.138    158.25542    158.25542 
   10000   -17534.954   -17534.954     -17660.6     -17660.6    243.07018    243.07018    43587.942    43587.942   -164.65142   -164.65142 
Loop time of 64.3847 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.342 ns/day, 17.885 hours/ns, 15.532 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.386     | 63.386     | 63.386     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19825    | 0.19825    | 0.19825    |   0.0 |  0.31
Output  | 0.00017354 | 0.00017354 | 0.00017354 |   0.0 |  0.00
Modify  | 0.69833    | 0.69833    | 0.69833    |   0.0 |  1.08
Other   |            | 0.1017     |            |       |  0.16

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:      698740.0 ave      698740 max      698740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698740
Ave neighs/atom = 174.68500
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 = 253.125846906129, Press = -9.42249268696889
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17534.954   -17534.954     -17660.6     -17660.6    243.07018    243.07018    43587.942    43587.942   -164.65142   -164.65142 
   11000   -17530.783   -17530.783   -17661.797   -17661.797    253.45634    253.45634    43576.499    43576.499    518.81345    518.81345 
Loop time of 64.0054 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.350 ns/day, 17.779 hours/ns, 15.624 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.015     | 63.015     | 63.015     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19592    | 0.19592    | 0.19592    |   0.0 |  0.31
Output  | 0.00017786 | 0.00017786 | 0.00017786 |   0.0 |  0.00
Modify  | 0.69185    | 0.69185    | 0.69185    |   0.0 |  1.08
Other   |            | 0.1021     |            |       |  0.16

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:      697882.0 ave      697882 max      697882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697882
Ave neighs/atom = 174.47050
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 = 253.123409086149, Press = -3.96701430228073
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17530.783   -17530.783   -17661.797   -17661.797    253.45634    253.45634    43576.499    43576.499    518.81345    518.81345 
   12000    -17536.63    -17536.63   -17663.045   -17663.045    244.55928    244.55928    43620.266    43620.266   -1392.0621   -1392.0621 
Loop time of 65.2163 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.325 ns/day, 18.116 hours/ns, 15.334 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    | 64.203     | 64.203     | 64.203     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2007     | 0.2007     | 0.2007     |   0.0 |  0.31
Output  | 0.00017534 | 0.00017534 | 0.00017534 |   0.0 |  0.00
Modify  | 0.70977    | 0.70977    | 0.70977    |   0.0 |  1.09
Other   |            | 0.1023     |            |       |  0.16

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:      697604.0 ave      697604 max      697604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697604
Ave neighs/atom = 174.40100
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 = 253.228770976839, Press = -5.58462804731721
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -17536.63    -17536.63   -17663.045   -17663.045    244.55928    244.55928    43620.266    43620.266   -1392.0621   -1392.0621 
   13000   -17530.249   -17530.249   -17660.833   -17660.833    252.62384    252.62384    43577.382    43577.382    312.07345    312.07345 
Loop time of 65.806 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.313 ns/day, 18.279 hours/ns, 15.196 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.776     | 64.776     | 64.776     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20272    | 0.20272    | 0.20272    |   0.0 |  0.31
Output  | 0.00017691 | 0.00017691 | 0.00017691 |   0.0 |  0.00
Modify  | 0.72413    | 0.72413    | 0.72413    |   0.0 |  1.10
Other   |            | 0.1031     |            |       |  0.16

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:      697500.0 ave      697500 max      697500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697500
Ave neighs/atom = 174.37500
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 = 253.350524007959, Press = -10.3487579712936
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17530.249   -17530.249   -17660.833   -17660.833    252.62384    252.62384    43577.382    43577.382    312.07345    312.07345 
   14000   -17534.051   -17534.051   -17666.176   -17666.176    255.60443    255.60443    43539.142    43539.142    1859.6253    1859.6253 
Loop time of 64.9393 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.330 ns/day, 18.039 hours/ns, 15.399 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    | 63.935     | 63.935     | 63.935     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19935    | 0.19935    | 0.19935    |   0.0 |  0.31
Output  | 0.00017545 | 0.00017545 | 0.00017545 |   0.0 |  0.00
Modify  | 0.70306    | 0.70306    | 0.70306    |   0.0 |  1.08
Other   |            | 0.1015     |            |       |  0.16

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:      697820.0 ave      697820 max      697820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697820
Ave neighs/atom = 174.45500
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 = 253.435938739548, Press = -0.976472582587547
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17534.051   -17534.051   -17666.176   -17666.176    255.60443    255.60443    43539.142    43539.142    1859.6253    1859.6253 
   15000   -17532.912   -17532.912   -17663.461   -17663.461    252.55641    252.55641    43613.569    43613.569   -973.89508   -973.89508 
Loop time of 66.1425 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.306 ns/day, 18.373 hours/ns, 15.119 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    | 65.108     | 65.108     | 65.108     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20319    | 0.20319    | 0.20319    |   0.0 |  0.31
Output  | 0.00041222 | 0.00041222 | 0.00041222 |   0.0 |  0.00
Modify  | 0.72852    | 0.72852    | 0.72852    |   0.0 |  1.10
Other   |            | 0.1028     |            |       |  0.16

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:      698632.0 ave      698632 max      698632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698632
Ave neighs/atom = 174.65800
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 = 253.543835843796, Press = -1.46505288476408
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17532.912   -17532.912   -17663.461   -17663.461    252.55641    252.55641    43613.569    43613.569   -973.89508   -973.89508 
   16000   -17533.789   -17533.789   -17660.899   -17660.899    245.90262    245.90262    43610.259    43610.259   -873.70816   -873.70816 
Loop time of 66.3914 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.301 ns/day, 18.442 hours/ns, 15.062 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    | 65.353     | 65.353     | 65.353     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20298    | 0.20298    | 0.20298    |   0.0 |  0.31
Output  | 0.00019067 | 0.00019067 | 0.00019067 |   0.0 |  0.00
Modify  | 0.73212    | 0.73212    | 0.73212    |   0.0 |  1.10
Other   |            | 0.1034     |            |       |  0.16

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:      697646.0 ave      697646 max      697646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697646
Ave neighs/atom = 174.41150
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 = 253.597755573117, Press = -4.95550564428396
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17533.789   -17533.789   -17660.899   -17660.899    245.90262    245.90262    43610.259    43610.259   -873.70816   -873.70816 
   17000   -17533.581   -17533.581   -17664.511   -17664.511    253.29222    253.29222    43586.967    43586.967    38.050033    38.050033 
Loop time of 65.7923 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.313 ns/day, 18.276 hours/ns, 15.199 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.773     | 64.773     | 64.773     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19965    | 0.19965    | 0.19965    |   0.0 |  0.30
Output  | 0.00017564 | 0.00017564 | 0.00017564 |   0.0 |  0.00
Modify  | 0.71655    | 0.71655    | 0.71655    |   0.0 |  1.09
Other   |            | 0.1029     |            |       |  0.16

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:      698218.0 ave      698218 max      698218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698218
Ave neighs/atom = 174.55450
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 = 253.69956322088, Press = -4.36329803917616
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17533.581   -17533.581   -17664.511   -17664.511    253.29222    253.29222    43586.967    43586.967    38.050033    38.050033 
   18000   -17530.196   -17530.196   -17663.526   -17663.526    257.93526    257.93526     43561.52     43561.52    1187.6489    1187.6489 
Loop time of 64.8824 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.332 ns/day, 18.023 hours/ns, 15.412 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    | 63.879     | 63.879     | 63.879     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19864    | 0.19864    | 0.19864    |   0.0 |  0.31
Output  | 0.00022051 | 0.00022051 | 0.00022051 |   0.0 |  0.00
Modify  | 0.70289    | 0.70289    | 0.70289    |   0.0 |  1.08
Other   |            | 0.1019     |            |       |  0.16

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:      698232.0 ave      698232 max      698232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698232
Ave neighs/atom = 174.55800
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 = 253.664335326174, Press = -1.97272425347074
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17530.196   -17530.196   -17663.526   -17663.526    257.93526    257.93526     43561.52     43561.52    1187.6489    1187.6489 
   19000    -17536.17    -17536.17   -17665.941   -17665.941    251.05057    251.05057    43607.639    43607.639   -796.64822   -796.64822 
Loop time of 65.1374 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.326 ns/day, 18.094 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    | 64.13      | 64.13      | 64.13      |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1999     | 0.1999     | 0.1999     |   0.0 |  0.31
Output  | 0.00021988 | 0.00021988 | 0.00021988 |   0.0 |  0.00
Modify  | 0.70626    | 0.70626    | 0.70626    |   0.0 |  1.08
Other   |            | 0.1015     |            |       |  0.16

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:      698744.0 ave      698744 max      698744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698744
Ave neighs/atom = 174.68600
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 = 253.567223826572, Press = -1.64457438957821
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -17536.17    -17536.17   -17665.941   -17665.941    251.05057    251.05057    43607.639    43607.639   -796.64822   -796.64822 
   20000   -17531.787   -17531.787    -17661.93    -17661.93     251.7715     251.7715    43619.083    43619.083   -1150.5534   -1150.5534 
Loop time of 64.2029 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.346 ns/day, 17.834 hours/ns, 15.576 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    | 63.208     | 63.208     | 63.208     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19712    | 0.19712    | 0.19712    |   0.0 |  0.31
Output  | 0.00022014 | 0.00022014 | 0.00022014 |   0.0 |  0.00
Modify  | 0.69581    | 0.69581    | 0.69581    |   0.0 |  1.08
Other   |            | 0.1014     |            |       |  0.16

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:      698116.0 ave      698116 max      698116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698116
Ave neighs/atom = 174.52900
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 = 253.467720216687, Press = -7.00971337857542
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17531.787   -17531.787    -17661.93    -17661.93     251.7715     251.7715    43619.083    43619.083   -1150.5534   -1150.5534 
   21000   -17533.853   -17533.853   -17663.255   -17663.255    250.33747    250.33747     43512.96     43512.96    2815.7141    2815.7141 
Loop time of 66.1328 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.306 ns/day, 18.370 hours/ns, 15.121 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    | 65.104     | 65.104     | 65.104     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20261    | 0.20261    | 0.20261    |   0.0 |  0.31
Output  | 0.00017575 | 0.00017575 | 0.00017575 |   0.0 |  0.00
Modify  | 0.72239    | 0.72239    | 0.72239    |   0.0 |  1.09
Other   |            | 0.1036     |            |       |  0.16

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:      697748.0 ave      697748 max      697748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697748
Ave neighs/atom = 174.43700
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 = 253.458750429672, Press = -3.90792176574349
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17533.853   -17533.853   -17663.255   -17663.255    250.33747    250.33747     43512.96     43512.96    2815.7141    2815.7141 
   22000    -17530.54    -17530.54   -17660.322   -17660.322    251.07261    251.07261     43579.21     43579.21    309.12082    309.12082 
Loop time of 66.4047 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.301 ns/day, 18.446 hours/ns, 15.059 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    | 65.38      | 65.38      | 65.38      |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20212    | 0.20212    | 0.20212    |   0.0 |  0.30
Output  | 0.00017551 | 0.00017551 | 0.00017551 |   0.0 |  0.00
Modify  | 0.72015    | 0.72015    | 0.72015    |   0.0 |  1.08
Other   |            | 0.1023     |            |       |  0.15

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:      699114.0 ave      699114 max      699114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 699114
Ave neighs/atom = 174.77850
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 = 253.549851808289, Press = -0.532864055118867
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -17530.54    -17530.54   -17660.322   -17660.322    251.07261    251.07261     43579.21     43579.21    309.12082    309.12082 
   23000    -17535.06    -17535.06   -17665.391   -17665.391    252.13476    252.13476    43607.012    43607.012   -736.63342   -736.63342 
Loop time of 66.0273 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.309 ns/day, 18.341 hours/ns, 15.145 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    | 65.005     | 65.005     | 65.005     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2007     | 0.2007     | 0.2007     |   0.0 |  0.30
Output  | 0.00017442 | 0.00017442 | 0.00017442 |   0.0 |  0.00
Modify  | 0.71969    | 0.71969    | 0.71969    |   0.0 |  1.09
Other   |            | 0.1019     |            |       |  0.15

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:      698024.0 ave      698024 max      698024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698024
Ave neighs/atom = 174.50600
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 = 253.613243110081, Press = -2.404814065654
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -17535.06    -17535.06   -17665.391   -17665.391    252.13476    252.13476    43607.012    43607.012   -736.63342   -736.63342 
   24000   -17529.967   -17529.967    -17663.17    -17663.17    257.69009    257.69009    43583.156    43583.156    287.62586    287.62586 
Loop time of 64.7617 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.334 ns/day, 17.989 hours/ns, 15.441 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    | 63.743     | 63.743     | 63.743     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19955    | 0.19955    | 0.19955    |   0.0 |  0.31
Output  | 0.00022463 | 0.00022463 | 0.00022463 |   0.0 |  0.00
Modify  | 0.71669    | 0.71669    | 0.71669    |   0.0 |  1.11
Other   |            | 0.1019     |            |       |  0.16

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:      698046.0 ave      698046 max      698046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698046
Ave neighs/atom = 174.51150
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 = 253.636807342097, Press = -2.63836807986401
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17529.967   -17529.967    -17663.17    -17663.17    257.69009    257.69009    43583.156    43583.156    287.62586    287.62586 
   25000   -17534.908   -17534.908   -17666.586   -17666.586    254.73923    254.73923    43569.059    43569.059    768.25762    768.25762 
Loop time of 64.826 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.333 ns/day, 18.007 hours/ns, 15.426 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    | 63.821     | 63.821     | 63.821     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19793    | 0.19793    | 0.19793    |   0.0 |  0.31
Output  | 0.00017638 | 0.00017638 | 0.00017638 |   0.0 |  0.00
Modify  | 0.70383    | 0.70383    | 0.70383    |   0.0 |  1.09
Other   |            | 0.1032     |            |       |  0.16

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:      698016.0 ave      698016 max      698016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698016
Ave neighs/atom = 174.50400
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 = 253.605603884102, Press = -1.61047652379544
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17534.908   -17534.908   -17666.586   -17666.586    254.73923    254.73923    43569.059    43569.059    768.25762    768.25762 
   26000   -17536.501   -17536.501   -17665.949   -17665.949    250.42659    250.42659    43607.717    43607.717   -757.25671   -757.25671 
Loop time of 64.2315 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.345 ns/day, 17.842 hours/ns, 15.569 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    | 63.229     | 63.229     | 63.229     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1982     | 0.1982     | 0.1982     |   0.0 |  0.31
Output  | 0.00017775 | 0.00017775 | 0.00017775 |   0.0 |  0.00
Modify  | 0.70109    | 0.70109    | 0.70109    |   0.0 |  1.09
Other   |            | 0.1029     |            |       |  0.16

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:      698350.0 ave      698350 max      698350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698350
Ave neighs/atom = 174.58750
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 = 253.575545587362, Press = -0.942305549479891
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17536.501   -17536.501   -17665.949   -17665.949    250.42659    250.42659    43607.717    43607.717   -757.25671   -757.25671 
   27000   -17531.853   -17531.853   -17665.369   -17665.369    258.29708    258.29708     43636.34     43636.34   -1741.4943   -1741.4943 
Loop time of 64.684 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.336 ns/day, 17.968 hours/ns, 15.460 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    | 63.689     | 63.689     | 63.689     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19769    | 0.19769    | 0.19769    |   0.0 |  0.31
Output  | 0.00017601 | 0.00017601 | 0.00017601 |   0.0 |  0.00
Modify  | 0.69531    | 0.69531    | 0.69531    |   0.0 |  1.07
Other   |            | 0.1021     |            |       |  0.16

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:      698148.0 ave      698148 max      698148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698148
Ave neighs/atom = 174.53700
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 = 253.517380375878, Press = -3.22986540245224
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17531.853   -17531.853   -17665.369   -17665.369    258.29708    258.29708     43636.34     43636.34   -1741.4943   -1741.4943 
   28000    -17535.81    -17535.81   -17665.678   -17665.678    251.23869    251.23869    43564.455    43564.455    965.21113    965.21113 
Loop time of 64.6643 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.336 ns/day, 17.962 hours/ns, 15.464 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    | 63.655     | 63.655     | 63.655     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1981     | 0.1981     | 0.1981     |   0.0 |  0.31
Output  | 0.00017842 | 0.00017842 | 0.00017842 |   0.0 |  0.00
Modify  | 0.70815    | 0.70815    | 0.70815    |   0.0 |  1.10
Other   |            | 0.1023     |            |       |  0.16

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:      698420.0 ave      698420 max      698420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698420
Ave neighs/atom = 174.60500
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 = 253.452600046107, Press = -3.54338201388131
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -17535.81    -17535.81   -17665.678   -17665.678    251.23869    251.23869    43564.455    43564.455    965.21113    965.21113 
   29000   -17535.257   -17535.257   -17665.603   -17665.603    252.16408    252.16408    43557.086    43557.086    1274.2718    1274.2718 
Loop time of 64.081 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.348 ns/day, 17.800 hours/ns, 15.605 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    | 63.084     | 63.084     | 63.084     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19745    | 0.19745    | 0.19745    |   0.0 |  0.31
Output  | 0.0001752  | 0.0001752  | 0.0001752  |   0.0 |  0.00
Modify  | 0.69776    | 0.69776    | 0.69776    |   0.0 |  1.09
Other   |            | 0.102      |            |       |  0.16

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:      698654.0 ave      698654 max      698654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698654
Ave neighs/atom = 174.66350
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 = 253.453397439797, Press = -0.916176680595576
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17535.257   -17535.257   -17665.603   -17665.603    252.16408    252.16408    43557.086    43557.086    1274.2718    1274.2718 
   30000   -17532.077   -17532.077   -17664.534   -17664.534     256.2473     256.2473    43607.988    43607.988   -631.26108   -631.26108 
Loop time of 65.4447 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.320 ns/day, 18.179 hours/ns, 15.280 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    | 64.423     | 64.423     | 64.423     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19991    | 0.19991    | 0.19991    |   0.0 |  0.31
Output  | 0.00017685 | 0.00017685 | 0.00017685 |   0.0 |  0.00
Modify  | 0.71882    | 0.71882    | 0.71882    |   0.0 |  1.10
Other   |            | 0.1032     |            |       |  0.16

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:      698676.0 ave      698676 max      698676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698676
Ave neighs/atom = 174.66900
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 = 253.431167782085, Press = -1.21150947317613
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17532.077   -17532.077   -17664.534   -17664.534     256.2473     256.2473    43607.988    43607.988   -631.26108   -631.26108 
   31000   -17535.796   -17535.796   -17664.522   -17664.522    249.02749    249.02749    43596.659    43596.659   -357.25253   -357.25253 
Loop time of 65.9431 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.310 ns/day, 18.318 hours/ns, 15.165 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    | 64.914     | 64.914     | 64.914     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20162    | 0.20162    | 0.20162    |   0.0 |  0.31
Output  | 0.00017593 | 0.00017593 | 0.00017593 |   0.0 |  0.00
Modify  | 0.72464    | 0.72464    | 0.72464    |   0.0 |  1.10
Other   |            | 0.1031     |            |       |  0.16

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:      698444.0 ave      698444 max      698444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698444
Ave neighs/atom = 174.61100
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 = 253.450993698282, Press = -1.93020423127178
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17535.796   -17535.796   -17664.522   -17664.522    249.02749    249.02749    43596.659    43596.659   -357.25253   -357.25253 
   32000   -17533.233   -17533.233   -17662.565   -17662.565    250.20216    250.20216    43576.719    43576.719    464.01711    464.01711 
Loop time of 65.0012 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.329 ns/day, 18.056 hours/ns, 15.384 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    | 63.989     | 63.989     | 63.989     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19981    | 0.19981    | 0.19981    |   0.0 |  0.31
Output  | 0.00017505 | 0.00017505 | 0.00017505 |   0.0 |  0.00
Modify  | 0.71086    | 0.71086    | 0.71086    |   0.0 |  1.09
Other   |            | 0.1017     |            |       |  0.16

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:      698138.0 ave      698138 max      698138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698138
Ave neighs/atom = 174.53450
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 = 253.442549237849, Press = -1.43522622115323
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17533.233   -17533.233   -17662.565   -17662.565    250.20216    250.20216    43576.719    43576.719    464.01711    464.01711 
   33000   -17536.181   -17536.181   -17666.078   -17666.078    251.29395    251.29395    43590.396    43590.396    2.9189518    2.9189518 
Loop time of 64.1415 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.347 ns/day, 17.817 hours/ns, 15.591 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    | 63.14      | 63.14      | 63.14      |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19895    | 0.19895    | 0.19895    |   0.0 |  0.31
Output  | 0.00017654 | 0.00017654 | 0.00017654 |   0.0 |  0.00
Modify  | 0.70031    | 0.70031    | 0.70031    |   0.0 |  1.09
Other   |            | 0.1018     |            |       |  0.16

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:      698338.0 ave      698338 max      698338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698338
Ave neighs/atom = 174.58450
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 = 253.369202963451, Press = -0.722720528318627
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -17536.181   -17536.181   -17666.078   -17666.078    251.29395    251.29395    43590.396    43590.396    2.9189518    2.9189518 
   34000   -17531.739   -17531.739   -17663.605   -17663.605    255.10392    255.10392    43640.876    43640.876   -1918.2396   -1918.2396 
Loop time of 64.2878 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.344 ns/day, 17.858 hours/ns, 15.555 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    | 63.289     | 63.289     | 63.289     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19727    | 0.19727    | 0.19727    |   0.0 |  0.31
Output  | 0.00017781 | 0.00017781 | 0.00017781 |   0.0 |  0.00
Modify  | 0.69892    | 0.69892    | 0.69892    |   0.0 |  1.09
Other   |            | 0.1021     |            |       |  0.16

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:      698532.0 ave      698532 max      698532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698532
Ave neighs/atom = 174.63300
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 = 253.311976323996, Press = -1.83426932568893
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17531.739   -17531.739   -17663.605   -17663.605    255.10392    255.10392    43640.876    43640.876   -1918.2396   -1918.2396 
   35000   -17534.361   -17534.361   -17661.862   -17661.862     246.6587     246.6587    43586.063    43586.063    25.514323    25.514323 
Loop time of 63.9119 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.352 ns/day, 17.753 hours/ns, 15.647 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    | 62.918     | 62.918     | 62.918     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19663    | 0.19663    | 0.19663    |   0.0 |  0.31
Output  | 0.00019436 | 0.00019436 | 0.00019436 |   0.0 |  0.00
Modify  | 0.69441    | 0.69441    | 0.69441    |   0.0 |  1.09
Other   |            | 0.1022     |            |       |  0.16

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:      697884.0 ave      697884 max      697884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697884
Ave neighs/atom = 174.47100
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 = 253.284253625328, Press = -3.10894137626521
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -17534.361   -17534.361   -17661.862   -17661.862     246.6587     246.6587    43586.063    43586.063    25.514323    25.514323 
   36000   -17530.204   -17530.204   -17661.954   -17661.954    254.87904    254.87904    43558.617    43558.617    1156.7105    1156.7105 
Loop time of 64.101 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.348 ns/day, 17.806 hours/ns, 15.600 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    | 63.099     | 63.099     | 63.099     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.199      | 0.199      | 0.199      |   0.0 |  0.31
Output  | 0.00022344 | 0.00022344 | 0.00022344 |   0.0 |  0.00
Modify  | 0.70128    | 0.70128    | 0.70128    |   0.0 |  1.09
Other   |            | 0.1018     |            |       |  0.16

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:      698042.0 ave      698042 max      698042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698042
Ave neighs/atom = 174.51050
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 = 253.303842979065, Press = -1.15317249592643
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -17530.204   -17530.204   -17661.954   -17661.954    254.87904    254.87904    43558.617    43558.617    1156.7105    1156.7105 
   37000   -17532.216   -17532.216   -17664.485   -17664.485     255.8852     255.8852    43604.862    43604.862   -561.74068   -561.74068 
Loop time of 64.4516 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.341 ns/day, 17.903 hours/ns, 15.516 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    | 63.447     | 63.447     | 63.447     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19893    | 0.19893    | 0.19893    |   0.0 |  0.31
Output  | 0.00022174 | 0.00022174 | 0.00022174 |   0.0 |  0.00
Modify  | 0.7033     | 0.7033     | 0.7033     |   0.0 |  1.09
Other   |            | 0.1022     |            |       |  0.16

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:      698530.0 ave      698530 max      698530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698530
Ave neighs/atom = 174.63250
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 = 253.280255236029, Press = -0.759147843162276
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -17532.216   -17532.216   -17664.485   -17664.485     255.8852     255.8852    43604.862    43604.862   -561.74068   -561.74068 
   38000   -17538.961   -17538.961   -17665.448   -17665.448    244.69608    244.69608    43610.576    43610.576   -861.56741   -861.56741 
Loop time of 64.0431 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.349 ns/day, 17.790 hours/ns, 15.614 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    | 63.043     | 63.043     | 63.043     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19893    | 0.19893    | 0.19893    |   0.0 |  0.31
Output  | 0.00018035 | 0.00018035 | 0.00018035 |   0.0 |  0.00
Modify  | 0.69946    | 0.69946    | 0.69946    |   0.0 |  1.09
Other   |            | 0.1017     |            |       |  0.16

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:      698320.0 ave      698320 max      698320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698320
Ave neighs/atom = 174.58000
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 = 253.257590354908, Press = -1.9506347909792
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -17538.961   -17538.961   -17665.448   -17665.448    244.69608    244.69608    43610.576    43610.576   -861.56741   -861.56741 
   39000   -17532.489   -17532.489   -17664.401   -17664.401    255.19204    255.19204    43560.694    43560.694    1183.1017    1183.1017 
Loop time of 64.2498 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.345 ns/day, 17.847 hours/ns, 15.564 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    | 63.253     | 63.253     | 63.253     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19768    | 0.19768    | 0.19768    |   0.0 |  0.31
Output  | 0.00021449 | 0.00021449 | 0.00021449 |   0.0 |  0.00
Modify  | 0.6965     | 0.6965     | 0.6965     |   0.0 |  1.08
Other   |            | 0.1027     |            |       |  0.16

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:      698126.0 ave      698126 max      698126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698126
Ave neighs/atom = 174.53150
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 = 253.204261579389, Press = -2.8144273091133
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -17532.489   -17532.489   -17664.401   -17664.401    255.19204    255.19204    43560.694    43560.694    1183.1017    1183.1017 
   40000   -17537.084   -17537.084   -17667.371   -17667.371    252.04945    252.04945    43535.088    43535.088    2144.3961    2144.3961 
Loop time of 64.1476 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.347 ns/day, 17.819 hours/ns, 15.589 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    | 63.15      | 63.15      | 63.15      |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19727    | 0.19727    | 0.19727    |   0.0 |  0.31
Output  | 0.00028139 | 0.00028139 | 0.00028139 |   0.0 |  0.00
Modify  | 0.69916    | 0.69916    | 0.69916    |   0.0 |  1.09
Other   |            | 0.1014     |            |       |  0.16

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:      698754.0 ave      698754 max      698754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698754
Ave neighs/atom = 174.68850
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
43589.0448031827

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0