# 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 3.5192936509847637*${_u_distance}
variable latticeconst_converted equal 3.5192936509847637*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51929365098476
Lattice spacing in x,y,z = 3.5192937 3.5192937 3.5192937
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 (35.192937 35.192937 35.192937)
  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 (35.192937 35.192937 35.192937)
  create_atoms CPU = 0.001 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_BelandTammMu_2017_FeNiCr__MO_715003088863_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 43587.9574278218    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43587.9574278218/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43587.9574278218/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43587.9574278218/(1*1*${_u_distance})
variable      V0_metal equal 43587.9574278218/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43587.9574278218*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43587.9574278218 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_715003088863_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    -17626.76    -17626.76   -17798.969   -17798.969       333.15       333.15    43587.957    43587.957    4220.0058    4220.0058 
    1000   -17438.199   -17438.199   -17611.346   -17611.346    334.96373    334.96373    43574.686    43574.686    1919.9889    1919.9889 
Loop time of 27.1314 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.185 ns/day, 7.537 hours/ns, 36.858 timesteps/s
98.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.724     | 26.724     | 26.724     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062342   | 0.062342   | 0.062342   |   0.0 |  0.23
Output  | 0.00029369 | 0.00029369 | 0.00029369 |   0.0 |  0.00
Modify  | 0.3        | 0.3        | 0.3        |   0.0 |  1.11
Other   |            | 0.04478    |            |       |  0.17

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   -17438.199   -17438.199   -17611.346   -17611.346    334.96373    334.96373    43574.686    43574.686    1919.9889    1919.9889 
    2000   -17452.008   -17452.008    -17615.28    -17615.28    315.86132    315.86132    43629.904    43629.904   -622.98409   -622.98409 
Loop time of 26.9773 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.203 ns/day, 7.494 hours/ns, 37.068 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.599     | 26.599     | 26.599     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062054   | 0.062054   | 0.062054   |   0.0 |  0.23
Output  | 0.0001276  | 0.0001276  | 0.0001276  |   0.0 |  0.00
Modify  | 0.27525    | 0.27525    | 0.27525    |   0.0 |  1.02
Other   |            | 0.04044    |            |       |  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:      694516.0 ave      694516 max      694516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694516
Ave neighs/atom = 173.62900
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   -17452.008   -17452.008    -17615.28    -17615.28    315.86132    315.86132    43629.904    43629.904   -622.98409   -622.98409 
    3000    -17448.77    -17448.77    -17623.98    -17623.98    338.95536    338.95536    43625.832    43625.832   -327.96155   -327.96155 
Loop time of 27.0531 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.194 ns/day, 7.515 hours/ns, 36.964 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.676     | 26.676     | 26.676     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062156   | 0.062156   | 0.062156   |   0.0 |  0.23
Output  | 0.00012668 | 0.00012668 | 0.00012668 |   0.0 |  0.00
Modify  | 0.27483    | 0.27483    | 0.27483    |   0.0 |  1.02
Other   |            | 0.04029    |            |       |  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:      693550.0 ave      693550 max      693550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693550
Ave neighs/atom = 173.38750
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    -17448.77    -17448.77    -17623.98    -17623.98    338.95536    338.95536    43625.832    43625.832   -327.96155   -327.96155 
    4000   -17447.881   -17447.881   -17622.604   -17622.604     338.0144     338.0144    43603.374    43603.374    491.39509    491.39509 
Loop time of 27.0692 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.192 ns/day, 7.519 hours/ns, 36.942 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.692     | 26.692     | 26.692     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061909   | 0.061909   | 0.061909   |   0.0 |  0.23
Output  | 8.7931e-05 | 8.7931e-05 | 8.7931e-05 |   0.0 |  0.00
Modify  | 0.27506    | 0.27506    | 0.27506    |   0.0 |  1.02
Other   |            | 0.04032    |            |       |  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:      694320.0 ave      694320 max      694320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694320
Ave neighs/atom = 173.58000
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 = 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   -17447.881   -17447.881   -17622.604   -17622.604     338.0144     338.0144    43603.374    43603.374    491.39509    491.39509 
    5000    -17450.45    -17450.45   -17622.463   -17622.463    332.76964    332.76964    43636.379    43636.379   -664.16467   -664.16467 
Loop time of 27.067 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.192 ns/day, 7.519 hours/ns, 36.945 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.688     | 26.688     | 26.688     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062639   | 0.062639   | 0.062639   |   0.0 |  0.23
Output  | 9.7621e-05 | 9.7621e-05 | 9.7621e-05 |   0.0 |  0.00
Modify  | 0.27577    | 0.27577    | 0.27577    |   0.0 |  1.02
Other   |            | 0.0404     |            |       |  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:      693612.0 ave      693612 max      693612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693612
Ave neighs/atom = 173.40300
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 = 335.003474188601, Press = 974.800977843991
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    -17450.45    -17450.45   -17622.463   -17622.463    332.76964    332.76964    43636.379    43636.379   -664.16467   -664.16467 
    6000   -17445.435   -17445.435   -17624.699   -17624.699    346.79893    346.79893     43601.06     43601.06    796.55181    796.55181 
Loop time of 27.0795 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.191 ns/day, 7.522 hours/ns, 36.928 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.696     | 26.696     | 26.696     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06197    | 0.06197    | 0.06197    |   0.0 |  0.23
Output  | 6.793e-05  | 6.793e-05  | 6.793e-05  |   0.0 |  0.00
Modify  | 0.28163    | 0.28163    | 0.28163    |   0.0 |  1.04
Other   |            | 0.04034    |            |       |  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:      694058.0 ave      694058 max      694058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694058
Ave neighs/atom = 173.51450
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 = 332.706541316727, Press = -6.81342343595981
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   -17445.435   -17445.435   -17624.699   -17624.699    346.79893    346.79893     43601.06     43601.06    796.55181    796.55181 
    7000   -17450.909   -17450.909    -17628.83    -17628.83    344.19971    344.19971     43610.71     43610.71    511.98659    511.98659 
Loop time of 27.0958 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.189 ns/day, 7.527 hours/ns, 36.906 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.711     | 26.711     | 26.711     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061838   | 0.061838   | 0.061838   |   0.0 |  0.23
Output  | 9.8925e-05 | 9.8925e-05 | 9.8925e-05 |   0.0 |  0.00
Modify  | 0.2825     | 0.2825     | 0.2825     |   0.0 |  1.04
Other   |            | 0.04044    |            |       |  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:      694586.0 ave      694586 max      694586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694586
Ave neighs/atom = 173.64650
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 = 332.882047408886, Press = 53.5028665520036
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   -17450.909   -17450.909    -17628.83    -17628.83    344.19971    344.19971     43610.71     43610.71    511.98659    511.98659 
    8000    -17448.47    -17448.47    -17619.97    -17619.97    331.77726    331.77726    43643.368    43643.368   -997.39473   -997.39473 
Loop time of 27.1226 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.186 ns/day, 7.534 hours/ns, 36.870 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.737     | 26.737     | 26.737     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062148   | 0.062148   | 0.062148   |   0.0 |  0.23
Output  | 6.722e-05  | 6.722e-05  | 6.722e-05  |   0.0 |  0.00
Modify  | 0.28252    | 0.28252    | 0.28252    |   0.0 |  1.04
Other   |            | 0.04056    |            |       |  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:      695606.0 ave      695606 max      695606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695606
Ave neighs/atom = 173.90150
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 = 332.715611749536, Press = -0.364692895613192
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    -17448.47    -17448.47    -17619.97    -17619.97    331.77726    331.77726    43643.368    43643.368   -997.39473   -997.39473 
    9000    -17451.16    -17451.16   -17622.832   -17622.832    332.10988    332.10988    43593.278    43593.278    831.57027    831.57027 
Loop time of 27.0769 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.191 ns/day, 7.521 hours/ns, 36.932 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.692     | 26.692     | 26.692     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062315   | 0.062315   | 0.062315   |   0.0 |  0.23
Output  | 6.8218e-05 | 6.8218e-05 | 6.8218e-05 |   0.0 |  0.00
Modify  | 0.28248    | 0.28248    | 0.28248    |   0.0 |  1.04
Other   |            | 0.04047    |            |       |  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:      693784.0 ave      693784 max      693784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693784
Ave neighs/atom = 173.44600
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 = 332.918416706644, Press = 17.3015126078423
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    -17451.16    -17451.16   -17622.832   -17622.832    332.10988    332.10988    43593.278    43593.278    831.57027    831.57027 
   10000   -17445.784   -17445.784   -17622.508   -17622.508    341.88433    341.88433    43645.995    43645.995   -807.70998   -807.70998 
Loop time of 27.1217 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.186 ns/day, 7.534 hours/ns, 36.871 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.736     | 26.736     | 26.736     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062297   | 0.062297   | 0.062297   |   0.0 |  0.23
Output  | 6.7814e-05 | 6.7814e-05 | 6.7814e-05 |   0.0 |  0.00
Modify  | 0.28242    | 0.28242    | 0.28242    |   0.0 |  1.04
Other   |            | 0.04054    |            |       |  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:      695026.0 ave      695026 max      695026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695026
Ave neighs/atom = 173.75650
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 = 333.116816289686, Press = 6.6722311598272
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   -17445.784   -17445.784   -17622.508   -17622.508    341.88433    341.88433    43645.995    43645.995   -807.70998   -807.70998 
   11000   -17452.212   -17452.212   -17626.263   -17626.263    336.71219    336.71219    43561.589    43561.589    2309.1436    2309.1436 
Loop time of 27.0899 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.189 ns/day, 7.525 hours/ns, 36.914 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.705     | 26.705     | 26.705     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062087   | 0.062087   | 0.062087   |   0.0 |  0.23
Output  | 6.789e-05  | 6.789e-05  | 6.789e-05  |   0.0 |  0.00
Modify  | 0.28252    | 0.28252    | 0.28252    |   0.0 |  1.04
Other   |            | 0.04058    |            |       |  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:      694144.0 ave      694144 max      694144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694144
Ave neighs/atom = 173.53600
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 = 333.247975269408, Press = 5.62978882039412
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   -17452.212   -17452.212   -17626.263   -17626.263    336.71219    336.71219    43561.589    43561.589    2309.1436    2309.1436 
   12000   -17449.197   -17449.197   -17618.763   -17618.763    328.03661    328.03661    43696.077    43696.077   -3018.7158   -3018.7158 
Loop time of 27.509 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.141 ns/day, 7.641 hours/ns, 36.352 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.108     | 27.108     | 27.108     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064276   | 0.064276   | 0.064276   |   0.0 |  0.23
Output  | 0.00010312 | 0.00010312 | 0.00010312 |   0.0 |  0.00
Modify  | 0.2932     | 0.2932     | 0.2932     |   0.0 |  1.07
Other   |            | 0.04377    |            |       |  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:      695550.0 ave      695550 max      695550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695550
Ave neighs/atom = 173.88750
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 = 333.205882285879, Press = 14.3794593034634
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   -17449.197   -17449.197   -17618.763   -17618.763    328.03661    328.03661    43696.077    43696.077   -3018.7158   -3018.7158 
   13000   -17448.051   -17448.051   -17618.969   -17618.969    330.65309    330.65309     43584.28     43584.28    1163.6695    1163.6695 
Loop time of 28.9462 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.985 ns/day, 8.041 hours/ns, 34.547 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.501     | 28.501     | 28.501     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068092   | 0.068092   | 0.068092   |   0.0 |  0.24
Output  | 6.7195e-05 | 6.7195e-05 | 6.7195e-05 |   0.0 |  0.00
Modify  | 0.32425    | 0.32425    | 0.32425    |   0.0 |  1.12
Other   |            | 0.0527     |            |       |  0.18

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:      693472.0 ave      693472 max      693472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693472
Ave neighs/atom = 173.36800
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 = 333.340496237249, Press = 2.57311529873096
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   -17448.051   -17448.051   -17618.969   -17618.969    330.65309    330.65309     43584.28     43584.28    1163.6695    1163.6695 
   14000   -17448.763   -17448.763    -17620.12    -17620.12    331.50174    331.50174    43636.927    43636.927   -695.92772   -695.92772 
Loop time of 27.1001 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.188 ns/day, 7.528 hours/ns, 36.900 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.714     | 26.714     | 26.714     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061995   | 0.061995   | 0.061995   |   0.0 |  0.23
Output  | 9.5908e-05 | 9.5908e-05 | 9.5908e-05 |   0.0 |  0.00
Modify  | 0.28281    | 0.28281    | 0.28281    |   0.0 |  1.04
Other   |            | 0.04111    |            |       |  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:      694470.0 ave      694470 max      694470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694470
Ave neighs/atom = 173.61750
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 = 333.305760418659, Press = 8.43354457959077
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   -17448.763   -17448.763    -17620.12    -17620.12    331.50174    331.50174    43636.927    43636.927   -695.92772   -695.92772 
   15000    -17446.18    -17446.18   -17621.408   -17621.408    338.98974    338.98974     43605.18     43605.18    607.45047    607.45047 
Loop time of 26.8672 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.216 ns/day, 7.463 hours/ns, 37.220 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.495     | 26.495     | 26.495     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060265   | 0.060265   | 0.060265   |   0.0 |  0.22
Output  | 0.00011277 | 0.00011277 | 0.00011277 |   0.0 |  0.00
Modify  | 0.27333    | 0.27333    | 0.27333    |   0.0 |  1.02
Other   |            | 0.03879    |            |       |  0.14

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:      693990.0 ave      693990 max      693990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693990
Ave neighs/atom = 173.49750
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 = 333.525513488574, Press = 2.05359342629953
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    -17446.18    -17446.18   -17621.408   -17621.408    338.98974    338.98974     43605.18     43605.18    607.45047    607.45047 
   16000     -17447.5     -17447.5   -17620.676   -17620.676    335.02103    335.02103    43619.235    43619.235    -16.65687    -16.65687 
Loop time of 26.859 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.217 ns/day, 7.461 hours/ns, 37.231 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.484     | 26.484     | 26.484     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059997   | 0.059997   | 0.059997   |   0.0 |  0.22
Output  | 0.00018845 | 0.00018845 | 0.00018845 |   0.0 |  0.00
Modify  | 0.27531    | 0.27531    | 0.27531    |   0.0 |  1.03
Other   |            | 0.03998    |            |       |  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:      694396.0 ave      694396 max      694396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694396
Ave neighs/atom = 173.59900
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 = 333.366862256372, Press = 7.81707844006047
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     -17447.5     -17447.5   -17620.676   -17620.676    335.02103    335.02103    43619.235    43619.235    -16.65687    -16.65687 
   17000   -17451.715   -17451.715   -17621.322   -17621.322     328.1159     328.1159    43634.465    43634.465   -564.64871   -564.64871 
Loop time of 26.9942 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.201 ns/day, 7.498 hours/ns, 37.045 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.617     | 26.617     | 26.617     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060589   | 0.060589   | 0.060589   |   0.0 |  0.22
Output  | 9.5252e-05 | 9.5252e-05 | 9.5252e-05 |   0.0 |  0.00
Modify  | 0.27714    | 0.27714    | 0.27714    |   0.0 |  1.03
Other   |            | 0.03901    |            |       |  0.14

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:      694364.0 ave      694364 max      694364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694364
Ave neighs/atom = 173.59100
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 = 333.25222042299, Press = -2.17828129826987
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   -17451.715   -17451.715   -17621.322   -17621.322     328.1159     328.1159    43634.465    43634.465   -564.64871   -564.64871 
   18000   -17448.535   -17448.535   -17624.438   -17624.438    340.29626    340.29626    43583.822    43583.822    1380.3111    1380.3111 
Loop time of 26.8622 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.216 ns/day, 7.462 hours/ns, 37.227 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.492     | 26.492     | 26.492     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059851   | 0.059851   | 0.059851   |   0.0 |  0.22
Output  | 9.5043e-05 | 9.5043e-05 | 9.5043e-05 |   0.0 |  0.00
Modify  | 0.27208    | 0.27208    | 0.27208    |   0.0 |  1.01
Other   |            | 0.03843    |            |       |  0.14

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:      694396.0 ave      694396 max      694396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694396
Ave neighs/atom = 173.59900
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 = 333.120605773837, Press = 9.63481848976193
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   -17448.535   -17448.535   -17624.438   -17624.438    340.29626    340.29626    43583.822    43583.822    1380.3111    1380.3111 
   19000   -17451.183   -17451.183   -17618.934   -17618.934    324.52586    324.52586    43658.329    43658.329   -1627.5065   -1627.5065 
Loop time of 26.8551 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.217 ns/day, 7.460 hours/ns, 37.237 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.485     | 26.485     | 26.485     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059622   | 0.059622   | 0.059622   |   0.0 |  0.22
Output  | 9.7433e-05 | 9.7433e-05 | 9.7433e-05 |   0.0 |  0.00
Modify  | 0.27184    | 0.27184    | 0.27184    |   0.0 |  1.01
Other   |            | 0.03805    |            |       |  0.14

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:      695052.0 ave      695052 max      695052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695052
Ave neighs/atom = 173.76300
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
43618.3154094913

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0