# 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 3.637506820261479*${_u_distance}
variable latticeconst_converted equal 3.637506820261479*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.63750682026148
Lattice spacing in x,y,z = 3.6375068 3.6375068 3.6375068
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 (36.375068 36.375068 36.375068)
  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 (36.375068 36.375068 36.375068)
  create_atoms CPU = 0.005 seconds

variable mass_converted equal 106.42*${_u_mass}
variable mass_converted equal 106.42*1

kim_interactions Pd

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

kim interactions Pd
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_ZhouBarteltSills_2021_PdHHe__MO_865505436319_000
pair_coeff * * Pd
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 106.42

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 48129.5109598337    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48129.5109598337/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48129.5109598337/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 48129.5109598337/(1*1*${_u_distance})
variable      V0_metal equal 48129.5109598337/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 48129.5109598337*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 48129.5109598337 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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_865505436319_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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      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    34725.722    34725.722    34584.528    34584.528       273.15       273.15    48129.511    48129.511     3133.412     3133.412 
    1000    34887.052    34887.052    34737.331    34737.331    289.64595    289.64595    48924.783    48924.783   -2453.6453   -2453.6453 
Loop time of 105.953 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.815 ns/day, 29.431 hours/ns, 9.438 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    | 104.95     | 104.95     | 104.95     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20549    | 0.20549    | 0.20549    |   0.0 |  0.19
Output  | 0.00026958 | 0.00026958 | 0.00026958 |   0.0 |  0.00
Modify  | 0.69853    | 0.69853    | 0.69853    |   0.0 |  0.66
Other   |            | 0.102      |            |       |  0.10

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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    34887.052    34887.052    34737.331    34737.331    289.64595    289.64595    48924.783    48924.783   -2453.6453   -2453.6453 
    2000    34874.935    34874.935    34731.968    34731.968    276.57903    276.57903    48808.213    48808.213   -783.20326   -783.20326 
Loop time of 106.503 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.811 ns/day, 29.584 hours/ns, 9.389 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    | 105.5      | 105.5      | 105.5      |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20355    | 0.20355    | 0.20355    |   0.0 |  0.19
Output  | 0.00025785 | 0.00025785 | 0.00025785 |   0.0 |  0.00
Modify  | 0.69568    | 0.69568    | 0.69568    |   0.0 |  0.65
Other   |            | 0.1024     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8244.00 ave        8244 max        8244 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:      959266.0 ave      959266 max      959266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 959266
Ave neighs/atom = 239.81650
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    34874.935    34874.935    34731.968    34731.968    276.57903    276.57903    48808.213    48808.213   -783.20326   -783.20326 
    3000    34876.133    34876.133    34735.039    34735.039    272.95477    272.95477    48799.126    48799.126   -78.094737   -78.094737 
Loop time of 106.044 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.815 ns/day, 29.457 hours/ns, 9.430 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    | 105.04     | 105.04     | 105.04     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20281    | 0.20281    | 0.20281    |   0.0 |  0.19
Output  | 0.0002163  | 0.0002163  | 0.0002163  |   0.0 |  0.00
Modify  | 0.69899    | 0.69899    | 0.69899    |   0.0 |  0.66
Other   |            | 0.1028     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8248.00 ave        8248 max        8248 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:      962768.0 ave      962768 max      962768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 962768
Ave neighs/atom = 240.69200
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    34876.133    34876.133    34735.039    34735.039    272.95477    272.95477    48799.126    48799.126   -78.094737   -78.094737 
    4000    34873.961    34873.961    34734.202    34734.202    270.37256    270.37256    48846.791    48846.791   -1471.7543   -1471.7543 
Loop time of 106.379 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.812 ns/day, 29.550 hours/ns, 9.400 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    | 105.38     | 105.38     | 105.38     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20448    | 0.20448    | 0.20448    |   0.0 |  0.19
Output  | 0.00021589 | 0.00021589 | 0.00021589 |   0.0 |  0.00
Modify  | 0.69658    | 0.69658    | 0.69658    |   0.0 |  0.65
Other   |            | 0.103      |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8254.00 ave        8254 max        8254 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:      963078.0 ave      963078 max      963078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 963078
Ave neighs/atom = 240.76950
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    34873.961    34873.961    34734.202    34734.202    270.37256    270.37256    48846.791    48846.791   -1471.7543   -1471.7543 
    5000    34877.789    34877.789    34735.661    34735.661     274.9557     274.9557     48754.23     48754.23     1063.959     1063.959 
Loop time of 106.643 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.810 ns/day, 29.623 hours/ns, 9.377 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    | 105.63     | 105.63     | 105.63     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20461    | 0.20461    | 0.20461    |   0.0 |  0.19
Output  | 0.000264   | 0.000264   | 0.000264   |   0.0 |  0.00
Modify  | 0.70205    | 0.70205    | 0.70205    |   0.0 |  0.66
Other   |            | 0.1024     |            |       |  0.10

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:      961602.0 ave      961602 max      961602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 961602
Ave neighs/atom = 240.40050
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 = 271.497944581175, Press = -370.718558260708
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      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    34877.789    34877.789    34735.661    34735.661     274.9557     274.9557     48754.23     48754.23     1063.959     1063.959 
    6000     34872.33     34872.33     34733.11     34733.11     269.3321     269.3321    48797.819    48797.819   -434.88195   -434.88195 
Loop time of 106.19 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.814 ns/day, 29.497 hours/ns, 9.417 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    | 105.16     | 105.16     | 105.16     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2038     | 0.2038     | 0.2038     |   0.0 |  0.19
Output  | 0.00017657 | 0.00017657 | 0.00017657 |   0.0 |  0.00
Modify  | 0.71884    | 0.71884    | 0.71884    |   0.0 |  0.68
Other   |            | 0.1023     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8253.00 ave        8253 max        8253 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:      963504.0 ave      963504 max      963504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 963504
Ave neighs/atom = 240.87600
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 = 272.899076498643, Press = -24.7735242696303
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000     34872.33     34872.33     34733.11     34733.11     269.3321     269.3321    48797.819    48797.819   -434.88195   -434.88195 
    7000     34877.09     34877.09    34732.919    34732.919     278.9101     278.9101    48807.432    48807.432   -317.44356   -317.44356 
Loop time of 106.071 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.815 ns/day, 29.464 hours/ns, 9.428 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    | 105.05     | 105.05     | 105.05     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20217    | 0.20217    | 0.20217    |   0.0 |  0.19
Output  | 0.0002218  | 0.0002218  | 0.0002218  |   0.0 |  0.00
Modify  | 0.7125     | 0.7125     | 0.7125     |   0.0 |  0.67
Other   |            | 0.1015     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8247.00 ave        8247 max        8247 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:      962804.0 ave      962804 max      962804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 962804
Ave neighs/atom = 240.70100
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 = 273.096783300898, Press = -19.9361941853524
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000     34877.09     34877.09    34732.919    34732.919     278.9101     278.9101    48807.432    48807.432   -317.44356   -317.44356 
    8000    34876.532    34876.532    34734.867    34734.867    274.06116    274.06116     48788.77     48788.77     118.9828     118.9828 
Loop time of 105.428 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.820 ns/day, 29.286 hours/ns, 9.485 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    | 104.41     | 104.41     | 104.41     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20168    | 0.20168    | 0.20168    |   0.0 |  0.19
Output  | 0.00017661 | 0.00017661 | 0.00017661 |   0.0 |  0.00
Modify  | 0.71059    | 0.71059    | 0.71059    |   0.0 |  0.67
Other   |            | 0.1022     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8260.00 ave        8260 max        8260 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:      962440.0 ave      962440 max      962440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 962440
Ave neighs/atom = 240.61000
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 = 272.88368002959, Press = 0.786628421071845
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    34876.532    34876.532    34734.867    34734.867    274.06116    274.06116     48788.77     48788.77     118.9828     118.9828 
    9000    34875.718    34875.718    34735.632    34735.632    271.00592    271.00592    48843.868    48843.868   -1243.9787   -1243.9787 
Loop time of 105.194 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.821 ns/day, 29.221 hours/ns, 9.506 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    | 104.18     | 104.18     | 104.18     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19992    | 0.19992    | 0.19992    |   0.0 |  0.19
Output  | 0.00017603 | 0.00017603 | 0.00017603 |   0.0 |  0.00
Modify  | 0.7111     | 0.7111     | 0.7111     |   0.0 |  0.68
Other   |            | 0.1017     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8251.00 ave        8251 max        8251 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:      962954.0 ave      962954 max      962954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 962954
Ave neighs/atom = 240.73850
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 = 272.99920819455, Press = -6.27136063166051
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    34875.718    34875.718    34735.632    34735.632    271.00592    271.00592    48843.868    48843.868   -1243.9787   -1243.9787 
   10000    34872.155    34872.155    34734.394    34734.394    266.50845    266.50845    48774.901    48774.901    246.95505    246.95505 
Loop time of 105.731 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.817 ns/day, 29.370 hours/ns, 9.458 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    | 104.71     | 104.71     | 104.71     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20358    | 0.20358    | 0.20358    |   0.0 |  0.19
Output  | 0.00027679 | 0.00027679 | 0.00027679 |   0.0 |  0.00
Modify  | 0.7169     | 0.7169     | 0.7169     |   0.0 |  0.68
Other   |            | 0.1026     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8244.00 ave        8244 max        8244 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:      961842.0 ave      961842 max      961842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 961842
Ave neighs/atom = 240.46050
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 = 272.680635593441, Press = -17.7124359691642
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    34872.155    34872.155    34734.394    34734.394    266.50845    266.50845    48774.901    48774.901    246.95505    246.95505 
   11000     34881.38     34881.38    34738.759    34738.759    275.91091    275.91091    48788.315    48788.315    496.75271    496.75271 
Loop time of 106.309 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.813 ns/day, 29.530 hours/ns, 9.407 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    | 105.29     | 105.29     | 105.29     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20357    | 0.20357    | 0.20357    |   0.0 |  0.19
Output  | 0.00022346 | 0.00022346 | 0.00022346 |   0.0 |  0.00
Modify  | 0.71562    | 0.71562    | 0.71562    |   0.0 |  0.67
Other   |            | 0.1014     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8256.00 ave        8256 max        8256 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:      963202.0 ave      963202 max      963202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 963202
Ave neighs/atom = 240.80050
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 = 272.774787521388, Press = 1.16550931857232
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000     34881.38     34881.38    34738.759    34738.759    275.91091    275.91091    48788.315    48788.315    496.75271    496.75271 
   12000    34877.943    34877.943     34736.51     34736.51    273.61218    273.61218    48805.338    48805.338   -206.73538   -206.73538 
Loop time of 104.778 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.825 ns/day, 29.105 hours/ns, 9.544 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    | 103.77     | 103.77     | 103.77     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19952    | 0.19952    | 0.19952    |   0.0 |  0.19
Output  | 0.0001786  | 0.0001786  | 0.0001786  |   0.0 |  0.00
Modify  | 0.70337    | 0.70337    | 0.70337    |   0.0 |  0.67
Other   |            | 0.1022     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8269.00 ave        8269 max        8269 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:      962782.0 ave      962782 max      962782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 962782
Ave neighs/atom = 240.69550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.857844507803, Press = -5.30818524143526
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    34877.943    34877.943     34736.51     34736.51    273.61218    273.61218    48805.338    48805.338   -206.73538   -206.73538 
   13000    34872.954    34872.954    34733.536    34733.536    269.71358    269.71358    48735.201    48735.201     1267.015     1267.015 
Loop time of 105.47 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.819 ns/day, 29.297 hours/ns, 9.481 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    | 104.45     | 104.45     | 104.45     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20267    | 0.20267    | 0.20267    |   0.0 |  0.19
Output  | 0.00023192 | 0.00023192 | 0.00023192 |   0.0 |  0.00
Modify  | 0.71102    | 0.71102    | 0.71102    |   0.0 |  0.67
Other   |            | 0.1023     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8261.00 ave        8261 max        8261 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:      962606.0 ave      962606 max      962606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 962606
Ave neighs/atom = 240.65150
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 = 272.853311377722, Press = -3.56084684074974
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    34872.954    34872.954    34733.536    34733.536    269.71358    269.71358    48735.201    48735.201     1267.015     1267.015 
   14000    34879.622    34879.622    34736.368    34736.368    277.13458    277.13458    48798.203    48798.203    208.20173    208.20173 
Loop time of 104.855 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.824 ns/day, 29.126 hours/ns, 9.537 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    | 103.85     | 103.85     | 103.85     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20095    | 0.20095    | 0.20095    |   0.0 |  0.19
Output  | 0.00017693 | 0.00017693 | 0.00017693 |   0.0 |  0.00
Modify  | 0.70095    | 0.70095    | 0.70095    |   0.0 |  0.67
Other   |            | 0.1022     |            |       |  0.10

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:      964000.0 ave      964000 max      964000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 964000
Ave neighs/atom = 241.00000
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 = 272.929698353251, Press = 0.854252713098797
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      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    34879.622    34879.622    34736.368    34736.368    277.13458    277.13458    48798.203    48798.203    208.20173    208.20173 
   15000    34874.467    34874.467    34733.636    34733.636    272.44734    272.44734    48757.542    48757.542    807.36285    807.36285 
Loop time of 105.114 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.822 ns/day, 29.198 hours/ns, 9.513 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    | 104.1      | 104.1      | 104.1      |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20158    | 0.20158    | 0.20158    |   0.0 |  0.19
Output  | 0.00017656 | 0.00017656 | 0.00017656 |   0.0 |  0.00
Modify  | 0.70588    | 0.70588    | 0.70588    |   0.0 |  0.67
Other   |            | 0.1023     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8289.00 ave        8289 max        8289 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:      962386.0 ave      962386 max      962386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 962386
Ave neighs/atom = 240.59650
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 = 273.11385899736, Press = -3.2831516054956
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      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    34874.467    34874.467    34733.636    34733.636    272.44734    272.44734    48757.542    48757.542    807.36285    807.36285 
   16000    34877.575    34877.575    34736.785    34736.785     272.3677     272.3677    48773.279    48773.279     677.1181     677.1181 
Loop time of 106.929 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.808 ns/day, 29.703 hours/ns, 9.352 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.9      | 105.9      | 105.9      |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20497    | 0.20497    | 0.20497    |   0.0 |  0.19
Output  | 0.00017243 | 0.00017243 | 0.00017243 |   0.0 |  0.00
Modify  | 0.72448    | 0.72448    | 0.72448    |   0.0 |  0.68
Other   |            | 0.1023     |            |       |  0.10

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:      963734.0 ave      963734 max      963734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 963734
Ave neighs/atom = 240.93350
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 = 273.089970118845, Press = 0.855951030993045
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    34877.575    34877.575    34736.785    34736.785     272.3677     272.3677    48773.279    48773.279     677.1181     677.1181 
   17000    34875.623    34875.623    34735.084    34735.084    271.88244    271.88244    48825.037    48825.037    -770.4204    -770.4204 
Loop time of 108.435 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.797 ns/day, 30.121 hours/ns, 9.222 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    | 107.38     | 107.38     | 107.38     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20739    | 0.20739    | 0.20739    |   0.0 |  0.19
Output  | 0.00018206 | 0.00018206 | 0.00018206 |   0.0 |  0.00
Modify  | 0.73998    | 0.73998    | 0.73998    |   0.0 |  0.68
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:        8276.00 ave        8276 max        8276 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:      963158.0 ave      963158 max      963158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 963158
Ave neighs/atom = 240.78950
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 = 273.109752899518, Press = -3.48424168468283
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    34875.623    34875.623    34735.084    34735.084    271.88244    271.88244    48825.037    48825.037    -770.4204    -770.4204 
   18000    34882.693    34882.693    34740.788    34740.788    274.52646    274.52646     48823.62     48823.62    -82.81898    -82.81898 
Loop time of 106.107 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.814 ns/day, 29.474 hours/ns, 9.424 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    | 105.09     | 105.09     | 105.09     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20357    | 0.20357    | 0.20357    |   0.0 |  0.19
Output  | 0.00017609 | 0.00017609 | 0.00017609 |   0.0 |  0.00
Modify  | 0.71626    | 0.71626    | 0.71626    |   0.0 |  0.68
Other   |            | 0.1018     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8256.00 ave        8256 max        8256 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:      961694.0 ave      961694 max      961694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 961694
Ave neighs/atom = 240.42350
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 = 273.226642213638, Press = -0.726410595933264
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    34882.693    34882.693    34740.788    34740.788    274.52646    274.52646     48823.62     48823.62    -82.81898    -82.81898 
   19000    34874.513    34874.513    34733.691    34733.691    272.42982    272.42982    48820.781    48820.781   -918.44233   -918.44233 
Loop time of 105.687 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.818 ns/day, 29.357 hours/ns, 9.462 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    | 104.67     | 104.67     | 104.67     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20404    | 0.20404    | 0.20404    |   0.0 |  0.19
Output  | 0.00017886 | 0.00017886 | 0.00017886 |   0.0 |  0.00
Modify  | 0.71317    | 0.71317    | 0.71317    |   0.0 |  0.67
Other   |            | 0.1022     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8267.00 ave        8267 max        8267 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:      961818.0 ave      961818 max      961818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 961818
Ave neighs/atom = 240.45450
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 = 273.237933580024, Press = -5.40256150513225
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      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    34874.513    34874.513    34733.691    34733.691    272.42982    272.42982    48820.781    48820.781   -918.44233   -918.44233 
   20000    34876.722    34876.722    34736.426    34736.426    271.41201    271.41201    48767.378    48767.378    745.27215    745.27215 
Loop time of 106.319 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.813 ns/day, 29.533 hours/ns, 9.406 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    | 105.29     | 105.29     | 105.29     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20404    | 0.20404    | 0.20404    |   0.0 |  0.19
Output  | 0.00017773 | 0.00017773 | 0.00017773 |   0.0 |  0.00
Modify  | 0.71871    | 0.71871    | 0.71871    |   0.0 |  0.68
Other   |            | 0.1027     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8251.00 ave        8251 max        8251 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:      962406.0 ave      962406 max      962406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 962406
Ave neighs/atom = 240.60150
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 = 273.134632091895, Press = -2.5196226308434
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    34876.722    34876.722    34736.426    34736.426    271.41201    271.41201    48767.378    48767.378    745.27215    745.27215 
   21000     34873.76     34873.76    34731.874    34731.874    274.48887    274.48887     48734.64     48734.64    919.65423    919.65423 
Loop time of 105.191 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.821 ns/day, 29.220 hours/ns, 9.507 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    | 104.18     | 104.18     | 104.18     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20149    | 0.20149    | 0.20149    |   0.0 |  0.19
Output  | 0.00022173 | 0.00022173 | 0.00022173 |   0.0 |  0.00
Modify  | 0.70913    | 0.70913    | 0.70913    |   0.0 |  0.67
Other   |            | 0.1019     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8274.00 ave        8274 max        8274 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:      963260.0 ave      963260 max      963260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 963260
Ave neighs/atom = 240.81500
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 = 273.137850289189, Press = -2.22486552955433
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000     34873.76     34873.76    34731.874    34731.874    274.48887    274.48887     48734.64     48734.64    919.65423    919.65423 
   22000    34875.254    34875.254     34733.96     34733.96    273.34281    273.34281    48775.989    48775.989    293.01179    293.01179 
Loop time of 107.312 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.805 ns/day, 29.809 hours/ns, 9.319 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    | 106.28     | 106.28     | 106.28     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20408    | 0.20408    | 0.20408    |   0.0 |  0.19
Output  | 0.00018115 | 0.00018115 | 0.00018115 |   0.0 |  0.00
Modify  | 0.7305     | 0.7305     | 0.7305     |   0.0 |  0.68
Other   |            | 0.1024     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8240.00 ave        8240 max        8240 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:      964442.0 ave      964442 max      964442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 964442
Ave neighs/atom = 241.11050
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 = 273.218081595892, Press = 0.72594036955703
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    34875.254    34875.254     34733.96     34733.96    273.34281    273.34281    48775.989    48775.989    293.01179    293.01179 
   23000    34874.481    34874.481    34735.552    34735.552    268.76826    268.76826     48873.25     48873.25   -1928.1628   -1928.1628 
Loop time of 108.404 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.797 ns/day, 30.112 hours/ns, 9.225 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    | 107.34     | 107.34     | 107.34     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2075     | 0.2075     | 0.2075     |   0.0 |  0.19
Output  | 0.00022868 | 0.00022868 | 0.00022868 |   0.0 |  0.00
Modify  | 0.74829    | 0.74829    | 0.74829    |   0.0 |  0.69
Other   |            | 0.1039     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8258.00 ave        8258 max        8258 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:      963528.0 ave      963528 max      963528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 963528
Ave neighs/atom = 240.88200
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 = 273.229297522483, Press = -3.65615796461973
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    34874.481    34874.481    34735.552    34735.552    268.76826    268.76826     48873.25     48873.25   -1928.1628   -1928.1628 
   24000    34878.039    34878.039    34738.788    34738.788    269.38914    269.38914    48773.078    48773.078    867.68142    867.68142 
Loop time of 105.973 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.815 ns/day, 29.437 hours/ns, 9.436 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    | 104.95     | 104.95     | 104.95     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20202    | 0.20202    | 0.20202    |   0.0 |  0.19
Output  | 0.00022842 | 0.00022842 | 0.00022842 |   0.0 |  0.00
Modify  | 0.71399    | 0.71399    | 0.71399    |   0.0 |  0.67
Other   |            | 0.1028     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8257.00 ave        8257 max        8257 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:      960570.0 ave      960570 max      960570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 960570
Ave neighs/atom = 240.14250
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 = 273.17938225217, Press = -4.35629662966427
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    34878.039    34878.039    34738.788    34738.788    269.38914    269.38914    48773.078    48773.078    867.68142    867.68142 
   25000    34873.155    34873.155    34732.002    34732.002    273.06996    273.06996    48732.765    48732.765    1084.0321    1084.0321 
Loop time of 104.912 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.824 ns/day, 29.142 hours/ns, 9.532 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    | 103.91     | 103.91     | 103.91     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20054    | 0.20054    | 0.20054    |   0.0 |  0.19
Output  | 0.00021821 | 0.00021821 | 0.00021821 |   0.0 |  0.00
Modify  | 0.6998     | 0.6998     | 0.6998     |   0.0 |  0.67
Other   |            | 0.101      |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8250.00 ave        8250 max        8250 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:      963050.0 ave      963050 max      963050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 963050
Ave neighs/atom = 240.76250
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
48791.9161235455

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0