# 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 3.5181212425231942*${_u_distance}
variable latticeconst_converted equal 3.5181212425231942*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51812124252319
Lattice spacing in x,y,z = 3.5181212 3.5181212 3.5181212
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 (35.181212 35.181212 35.181212)
  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 (35.181212 35.181212 35.181212)
  create_atoms CPU = 0.003 seconds

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

kim_interactions Ni

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

kim interactions Ni
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_PanBorovikovMendelev_2108_AgNi__MO_222110751402_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 43544.4095973917    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43544.4095973917/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43544.4095973917/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43544.4095973917/(1*1*${_u_distance})
variable      V0_metal equal 43544.4095973917/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43544.4095973917*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43544.4095973917 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

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_222110751402_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17369.826   -17369.826   -17542.035   -17542.035       333.15       333.15     43544.41     43544.41    4223.9863    4223.9863 
    1000   -17190.484   -17190.484   -17362.947   -17362.947    333.64126    333.64126    43982.417    43982.417   -1544.2468   -1544.2468 
Loop time of 110.792 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.780 ns/day, 30.776 hours/ns, 9.026 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    | 109.83     | 109.83     | 109.83     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19212    | 0.19212    | 0.19212    |   0.0 |  0.17
Output  | 0.00021278 | 0.00021278 | 0.00021278 |   0.0 |  0.00
Modify  | 0.67023    | 0.67023    | 0.67023    |   0.0 |  0.60
Other   |            | 0.1021     |            |       |  0.09

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:      992000.0 ave      992000 max      992000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 992000
Ave neighs/atom = 248.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17190.484   -17190.484   -17362.947   -17362.947    333.64126    333.64126    43982.417    43982.417   -1544.2468   -1544.2468 
    2000   -17200.786   -17200.786   -17368.453   -17368.453    324.36458    324.36458    43887.822    43887.822     1451.844     1451.844 
Loop time of 115.175 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.750 ns/day, 31.993 hours/ns, 8.682 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    | 114.2      | 114.2      | 114.2      |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19908    | 0.19908    | 0.19908    |   0.0 |  0.17
Output  | 0.00021596 | 0.00021596 | 0.00021596 |   0.0 |  0.00
Modify  | 0.67117    | 0.67117    | 0.67117    |   0.0 |  0.58
Other   |            | 0.1022     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8295.00 ave        8295 max        8295 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:      963314.0 ave      963314 max      963314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 963314
Ave neighs/atom = 240.82850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17200.786   -17200.786   -17368.453   -17368.453    324.36458    324.36458    43887.822    43887.822     1451.844     1451.844 
    3000   -17199.342   -17199.342   -17370.283   -17370.283    330.69671    330.69671    43925.876    43925.876   -150.81654   -150.81654 
Loop time of 116.899 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.739 ns/day, 32.472 hours/ns, 8.554 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    | 115.91     | 115.91     | 115.91     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20156    | 0.20156    | 0.20156    |   0.0 |  0.17
Output  | 0.00021362 | 0.00021362 | 0.00021362 |   0.0 |  0.00
Modify  | 0.68562    | 0.68562    | 0.68562    |   0.0 |  0.59
Other   |            | 0.1029     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8299.00 ave        8299 max        8299 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:      965776.0 ave      965776 max      965776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 965776
Ave neighs/atom = 241.44400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17199.342   -17199.342   -17370.283   -17370.283    330.69671    330.69671    43925.876    43925.876   -150.81654   -150.81654 
    4000    -17195.87    -17195.87   -17367.984   -17367.984    332.96614    332.96614    43920.844    43920.844    243.37852    243.37852 
Loop time of 114.771 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.753 ns/day, 31.881 hours/ns, 8.713 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    | 113.79     | 113.79     | 113.79     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19994    | 0.19994    | 0.19994    |   0.0 |  0.17
Output  | 0.00021559 | 0.00021559 | 0.00021559 |   0.0 |  0.00
Modify  | 0.67724    | 0.67724    | 0.67724    |   0.0 |  0.59
Other   |            | 0.1036     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8329.00 ave        8329 max        8329 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:      965062.0 ave      965062 max      965062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 965062
Ave neighs/atom = 241.26550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -17195.87    -17195.87   -17367.984   -17367.984    332.96614    332.96614    43920.844    43920.844    243.37852    243.37852 
    5000   -17202.009   -17202.009   -17372.321   -17372.321    329.47937    329.47937    43932.307    43932.307   -432.27496   -432.27496 
Loop time of 114.06 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.757 ns/day, 31.683 hours/ns, 8.767 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    | 113.08     | 113.08     | 113.08     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19807    | 0.19807    | 0.19807    |   0.0 |  0.17
Output  | 0.00021881 | 0.00021881 | 0.00021881 |   0.0 |  0.00
Modify  | 0.67973    | 0.67973    | 0.67973    |   0.0 |  0.60
Other   |            | 0.1029     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8295.00 ave        8295 max        8295 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:      964952.0 ave      964952 max      964952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 964952
Ave neighs/atom = 241.23800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 331.855405347178, Press = 1646.80332263553
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17202.009   -17202.009   -17372.321   -17372.321    329.47937    329.47937    43932.307    43932.307   -432.27496   -432.27496 
    6000   -17197.217   -17197.217   -17365.546   -17365.546    325.64392    325.64392    43949.647    43949.647   -526.48283   -526.48283 
Loop time of 114.219 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.756 ns/day, 31.728 hours/ns, 8.755 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    | 113.22     | 113.22     | 113.22     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19826    | 0.19826    | 0.19826    |   0.0 |  0.17
Output  | 0.00022044 | 0.00022044 | 0.00022044 |   0.0 |  0.00
Modify  | 0.69599    | 0.69599    | 0.69599    |   0.0 |  0.61
Other   |            | 0.1028     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8272.00 ave        8272 max        8272 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:      965168.0 ave      965168 max      965168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 965168
Ave neighs/atom = 241.29200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.769089632975, Press = 32.687068363885
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17197.217   -17197.217   -17365.546   -17365.546    325.64392    325.64392    43949.647    43949.647   -526.48283   -526.48283 
    7000   -17201.659   -17201.659   -17371.408   -17371.408    328.39116    328.39116    43902.676    43902.676    642.37802    642.37802 
Loop time of 114.042 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.758 ns/day, 31.678 hours/ns, 8.769 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    | 113.03     | 113.03     | 113.03     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.201      | 0.201      | 0.201      |   0.0 |  0.18
Output  | 0.00023068 | 0.00023068 | 0.00023068 |   0.0 |  0.00
Modify  | 0.70471    | 0.70471    | 0.70471    |   0.0 |  0.62
Other   |            | 0.1037     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8336.00 ave        8336 max        8336 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:      964138.0 ave      964138 max      964138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 964138
Ave neighs/atom = 241.03450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.089049189942, Press = 50.3976010193622
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17201.659   -17201.659   -17371.408   -17371.408    328.39116    328.39116    43902.676    43902.676    642.37802    642.37802 
    8000   -17198.693   -17198.693   -17367.918   -17367.918    327.37711    327.37711     43931.86     43931.86   -336.22666   -336.22666 
Loop time of 112.773 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.766 ns/day, 31.326 hours/ns, 8.867 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    | 111.78     | 111.78     | 111.78     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19649    | 0.19649    | 0.19649    |   0.0 |  0.17
Output  | 0.00018149 | 0.00018149 | 0.00018149 |   0.0 |  0.00
Modify  | 0.69154    | 0.69154    | 0.69154    |   0.0 |  0.61
Other   |            | 0.1011     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8298.00 ave        8298 max        8298 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:      965596.0 ave      965596 max      965596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 965596
Ave neighs/atom = 241.39900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.775659387346, Press = 20.1934161006888
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17198.693   -17198.693   -17367.918   -17367.918    327.37711    327.37711     43931.86     43931.86   -336.22666   -336.22666 
    9000   -17200.621   -17200.621   -17372.257   -17372.257    332.04071    332.04071    43900.802    43900.802    885.52191    885.52191 
Loop time of 111.051 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.778 ns/day, 30.848 hours/ns, 9.005 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    | 110.07     | 110.07     | 110.07     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1963     | 0.1963     | 0.1963     |   0.0 |  0.18
Output  | 0.00017669 | 0.00017669 | 0.00017669 |   0.0 |  0.00
Modify  | 0.68331    | 0.68331    | 0.68331    |   0.0 |  0.62
Other   |            | 0.1018     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8341.00 ave        8341 max        8341 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:      964526.0 ave      964526 max      964526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 964526
Ave neighs/atom = 241.13150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.88196806222, Press = 28.8794236492572
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17200.621   -17200.621   -17372.257   -17372.257    332.04071    332.04071    43900.802    43900.802    885.52191    885.52191 
   10000   -17196.094   -17196.094   -17368.038   -17368.038    332.63737    332.63737    43961.346    43961.346   -1298.1607   -1298.1607 
Loop time of 112.169 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.770 ns/day, 31.158 hours/ns, 8.915 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    | 111.18     | 111.18     | 111.18     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20001    | 0.20001    | 0.20001    |   0.0 |  0.18
Output  | 0.00023125 | 0.00023125 | 0.00023125 |   0.0 |  0.00
Modify  | 0.68893    | 0.68893    | 0.68893    |   0.0 |  0.61
Other   |            | 0.1019     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8334.00 ave        8334 max        8334 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:      965158.0 ave      965158 max      965158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 965158
Ave neighs/atom = 241.28950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.683328821923, Press = 4.39291729304071
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17196.094   -17196.094   -17368.038   -17368.038    332.63737    332.63737    43961.346    43961.346   -1298.1607   -1298.1607 
   11000   -17194.778   -17194.778   -17371.662   -17371.662      342.193      342.193    43896.334    43896.334    1054.7361    1054.7361 
Loop time of 111.098 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.778 ns/day, 30.861 hours/ns, 9.001 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.11     | 110.11     | 110.11     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19594    | 0.19594    | 0.19594    |   0.0 |  0.18
Output  | 0.00017868 | 0.00017868 | 0.00017868 |   0.0 |  0.00
Modify  | 0.68385    | 0.68385    | 0.68385    |   0.0 |  0.62
Other   |            | 0.1034     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8320.00 ave        8320 max        8320 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:      963990.0 ave      963990 max      963990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 963990
Ave neighs/atom = 240.99750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.76840560432, Press = 22.476176633955
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17194.778   -17194.778   -17371.662   -17371.662      342.193      342.193    43896.334    43896.334    1054.7361    1054.7361 
   12000   -17197.209   -17197.209   -17370.753   -17370.753     335.7324     335.7324    43946.245    43946.245   -844.06394   -844.06394 
Loop time of 115.125 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.750 ns/day, 31.979 hours/ns, 8.686 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    | 114.12     | 114.12     | 114.12     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1991     | 0.1991     | 0.1991     |   0.0 |  0.17
Output  | 0.00018091 | 0.00018091 | 0.00018091 |   0.0 |  0.00
Modify  | 0.70004    | 0.70004    | 0.70004    |   0.0 |  0.61
Other   |            | 0.1025     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8321.00 ave        8321 max        8321 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:      965568.0 ave      965568 max      965568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 965568
Ave neighs/atom = 241.39200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.897527776913, Press = 8.31633655738745
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17197.209   -17197.209   -17370.753   -17370.753     335.7324     335.7324    43946.245    43946.245   -844.06394   -844.06394 
   13000   -17200.176   -17200.176   -17372.646   -17372.646    333.65508    333.65508    43904.279    43904.279    645.22728    645.22728 
Loop time of 113.396 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.762 ns/day, 31.499 hours/ns, 8.819 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    | 112.4      | 112.4      | 112.4      |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1981     | 0.1981     | 0.1981     |   0.0 |  0.17
Output  | 0.00018001 | 0.00018001 | 0.00018001 |   0.0 |  0.00
Modify  | 0.69459    | 0.69459    | 0.69459    |   0.0 |  0.61
Other   |            | 0.1027     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8308.00 ave        8308 max        8308 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:      964662.0 ave      964662 max      964662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 964662
Ave neighs/atom = 241.16550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.081911241747, Press = 13.9766692232149
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17200.176   -17200.176   -17372.646   -17372.646    333.65508    333.65508    43904.279    43904.279    645.22728    645.22728 
   14000   -17189.826   -17189.826   -17364.436   -17364.436    337.79643    337.79643    43968.099    43968.099    -1161.979    -1161.979 
Loop time of 113.27 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.763 ns/day, 31.464 hours/ns, 8.828 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    | 112.27     | 112.27     | 112.27     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19837    | 0.19837    | 0.19837    |   0.0 |  0.18
Output  | 0.0001763  | 0.0001763  | 0.0001763  |   0.0 |  0.00
Modify  | 0.6955     | 0.6955     | 0.6955     |   0.0 |  0.61
Other   |            | 0.1021     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8326.00 ave        8326 max        8326 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:      965418.0 ave      965418 max      965418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 965418
Ave neighs/atom = 241.35450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.291053505107, Press = 2.73706814073666
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17189.826   -17189.826   -17364.436   -17364.436    337.79643    337.79643    43968.099    43968.099    -1161.979    -1161.979 
   15000   -17201.597   -17201.597   -17369.306   -17369.306    324.44553    324.44553    43872.628    43872.628    1867.3108    1867.3108 
Loop time of 111.983 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.772 ns/day, 31.106 hours/ns, 8.930 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    | 110.99     | 110.99     | 110.99     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19639    | 0.19639    | 0.19639    |   0.0 |  0.18
Output  | 0.00022553 | 0.00022553 | 0.00022553 |   0.0 |  0.00
Modify  | 0.69218    | 0.69218    | 0.69218    |   0.0 |  0.62
Other   |            | 0.1021     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8294.00 ave        8294 max        8294 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:      963876.0 ave      963876 max      963876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 963876
Ave neighs/atom = 240.96900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.303761557119, Press = 11.7383265566383
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17201.597   -17201.597   -17369.306   -17369.306    324.44553    324.44553    43872.628    43872.628    1867.3108    1867.3108 
   16000   -17196.206   -17196.206   -17370.405   -17370.405    337.00046    337.00046    44018.015    44018.015   -3426.5412   -3426.5412 
Loop time of 111.57 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.774 ns/day, 30.992 hours/ns, 8.963 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    | 110.58     | 110.58     | 110.58     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1964     | 0.1964     | 0.1964     |   0.0 |  0.18
Output  | 0.00017892 | 0.00017892 | 0.00017892 |   0.0 |  0.00
Modify  | 0.68812    | 0.68812    | 0.68812    |   0.0 |  0.62
Other   |            | 0.1026     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8315.00 ave        8315 max        8315 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:      966310.0 ave      966310 max      966310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 966310
Ave neighs/atom = 241.57750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.423466843984, Press = 5.12845085804805
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17196.206   -17196.206   -17370.405   -17370.405    337.00046    337.00046    44018.015    44018.015   -3426.5412   -3426.5412 
   17000   -17198.447   -17198.447   -17371.246   -17371.246    334.29208    334.29208    43873.522    43873.522    1985.7413    1985.7413 
Loop time of 113.041 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.764 ns/day, 31.400 hours/ns, 8.846 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    | 112.04     | 112.04     | 112.04     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19721    | 0.19721    | 0.19721    |   0.0 |  0.17
Output  | 0.00017659 | 0.00017659 | 0.00017659 |   0.0 |  0.00
Modify  | 0.69936    | 0.69936    | 0.69936    |   0.0 |  0.62
Other   |            | 0.1032     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8305.00 ave        8305 max        8305 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:      962922.0 ave      962922 max      962922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 962922
Ave neighs/atom = 240.73050
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 = 333.498676021008, Press = 6.34665478716955
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17198.447   -17198.447   -17371.246   -17371.246    334.29208    334.29208    43873.522    43873.522    1985.7413    1985.7413 
   18000   -17199.233   -17199.233   -17370.582   -17370.582    331.48663    331.48663     43936.34     43936.34   -398.07088   -398.07088 
Loop time of 113.041 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.764 ns/day, 31.400 hours/ns, 8.846 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    | 112.05     | 112.05     | 112.05     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1972     | 0.1972     | 0.1972     |   0.0 |  0.17
Output  | 0.00017964 | 0.00017964 | 0.00017964 |   0.0 |  0.00
Modify  | 0.69487    | 0.69487    | 0.69487    |   0.0 |  0.61
Other   |            | 0.103      |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8306.00 ave        8306 max        8306 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:      966394.0 ave      966394 max      966394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 966394
Ave neighs/atom = 241.59850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.639439825994, Press = 7.43805051276304
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17199.233   -17199.233   -17370.582   -17370.582    331.48663    331.48663     43936.34     43936.34   -398.07088   -398.07088 
   19000   -17195.031   -17195.031   -17371.191   -17371.191    340.79328    340.79328    43912.615    43912.615    420.18387    420.18387 
Loop time of 112.006 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.771 ns/day, 31.113 hours/ns, 8.928 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    | 111.01     | 111.01     | 111.01     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19813    | 0.19813    | 0.19813    |   0.0 |  0.18
Output  | 0.00017783 | 0.00017783 | 0.00017783 |   0.0 |  0.00
Modify  | 0.69396    | 0.69396    | 0.69396    |   0.0 |  0.62
Other   |            | 0.1026     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8347.00 ave        8347 max        8347 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:      964546.0 ave      964546 max      964546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 964546
Ave neighs/atom = 241.13650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.602492246207, Press = 6.30040385504093
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17195.031   -17195.031   -17371.191   -17371.191    340.79328    340.79328    43912.615    43912.615    420.18387    420.18387 
   20000   -17199.017   -17199.017   -17369.979   -17369.979    330.73826    330.73826     43952.89     43952.89   -1077.4163   -1077.4163 
Loop time of 112.251 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.770 ns/day, 31.181 hours/ns, 8.909 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    | 111.26     | 111.26     | 111.26     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19709    | 0.19709    | 0.19709    |   0.0 |  0.18
Output  | 0.0001769  | 0.0001769  | 0.0001769  |   0.0 |  0.00
Modify  | 0.69066    | 0.69066    | 0.69066    |   0.0 |  0.62
Other   |            | 0.1026     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8284.00 ave        8284 max        8284 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:      965504.0 ave      965504 max      965504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 965504
Ave neighs/atom = 241.37600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.477726102312, Press = 5.72008727771884
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17199.017   -17199.017   -17369.979   -17369.979    330.73826    330.73826     43952.89     43952.89   -1077.4163   -1077.4163 
   21000   -17198.648   -17198.648   -17371.903   -17371.903    335.17504    335.17504    43895.991    43895.991    944.63295    944.63295 
Loop time of 111.877 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.772 ns/day, 31.077 hours/ns, 8.938 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    | 110.89     | 110.89     | 110.89     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19823    | 0.19823    | 0.19823    |   0.0 |  0.18
Output  | 0.00017728 | 0.00017728 | 0.00017728 |   0.0 |  0.00
Modify  | 0.68943    | 0.68943    | 0.68943    |   0.0 |  0.62
Other   |            | 0.1022     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8317.00 ave        8317 max        8317 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:      964576.0 ave      964576 max      964576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 964576
Ave neighs/atom = 241.14400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.317302006632, Press = 3.69353803454246
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17198.648   -17198.648   -17371.903   -17371.903    335.17504    335.17504    43895.991    43895.991    944.63295    944.63295 
   22000   -17200.062   -17200.062    -17371.43    -17371.43    331.52263    331.52263    43947.799    43947.799   -986.88741   -986.88741 
Loop time of 111.803 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.773 ns/day, 31.056 hours/ns, 8.944 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    | 110.81     | 110.81     | 110.81     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19667    | 0.19667    | 0.19667    |   0.0 |  0.18
Output  | 0.00017866 | 0.00017866 | 0.00017866 |   0.0 |  0.00
Modify  | 0.69162    | 0.69162    | 0.69162    |   0.0 |  0.62
Other   |            | 0.1028     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8320.00 ave        8320 max        8320 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:      965668.0 ave      965668 max      965668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 965668
Ave neighs/atom = 241.41700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.297772593425, Press = 8.11758921378022
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17200.062   -17200.062    -17371.43    -17371.43    331.52263    331.52263    43947.799    43947.799   -986.88741   -986.88741 
   23000   -17199.843   -17199.843   -17370.092   -17370.092    329.35731    329.35731    43911.404    43911.404    477.89098    477.89098 
Loop time of 112.549 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.768 ns/day, 31.264 hours/ns, 8.885 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    | 111.55     | 111.55     | 111.55     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19809    | 0.19809    | 0.19809    |   0.0 |  0.18
Output  | 0.00022467 | 0.00022467 | 0.00022467 |   0.0 |  0.00
Modify  | 0.69583    | 0.69583    | 0.69583    |   0.0 |  0.62
Other   |            | 0.1031     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8320.00 ave        8320 max        8320 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:      964554.0 ave      964554 max      964554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 964554
Ave neighs/atom = 241.13850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
43924.3359118307

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0