# 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 4.160539835691452*${_u_distance}
variable latticeconst_converted equal 4.160539835691452*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.16053983569145
Lattice spacing in x,y,z = 4.1605398 4.1605398 4.1605398
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 (41.605398 41.605398 41.605398)
  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 (41.605398 41.605398 41.605398)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

kim_interactions Ag

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

kim interactions Ag
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_PanBorovikovMendelev_2108_AgNi__MO_222110751402_000
pair_coeff * * Ag
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 72019.3261787369    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 72019.3261787369/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 72019.3261787369/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 72019.3261787369/(1*1*${_u_distance})
variable      V0_metal equal 72019.3261787369/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 72019.3261787369*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 72019.3261787369 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_222110751402_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11744.356   -11744.356    -11885.55    -11885.55       273.15       273.15    72019.326    72019.326    2094.0558    2094.0558 
    1000   -11591.724   -11591.724   -11737.614   -11737.614    282.23409    282.23409    72465.869    72465.869    1590.5873    1590.5873 
Loop time of 70.3333 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.228 ns/day, 19.537 hours/ns, 14.218 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    | 69.367     | 69.367     | 69.367     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19892    | 0.19892    | 0.19892    |   0.0 |  0.28
Output  | 0.00027504 | 0.00027504 | 0.00027504 |   0.0 |  0.00
Modify  | 0.66637    | 0.66637    | 0.66637    |   0.0 |  0.95
Other   |            | 0.1004     |            |       |  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:      560000.0 ave      560000 max      560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11591.724   -11591.724   -11737.614   -11737.614    282.23409    282.23409    72465.869    72465.869    1590.5873    1590.5873 
    2000   -11606.995   -11606.995   -11745.609   -11745.609    268.15775    268.15775     72505.09     72505.09    487.40582    487.40582 
Loop time of 72.7753 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.187 ns/day, 20.215 hours/ns, 13.741 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    | 71.772     | 71.772     | 71.772     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20208    | 0.20208    | 0.20208    |   0.0 |  0.28
Output  | 0.00025888 | 0.00025888 | 0.00025888 |   0.0 |  0.00
Modify  | 0.69734    | 0.69734    | 0.69734    |   0.0 |  0.96
Other   |            | 0.1035     |            |       |  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:      579648.0 ave      579648 max      579648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579648
Ave neighs/atom = 144.91200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11606.995   -11606.995   -11745.609   -11745.609    268.15775    268.15775     72505.09     72505.09    487.40582    487.40582 
    3000   -11598.391   -11598.391   -11739.463   -11739.463    272.91318    272.91318    72595.751    72595.751   -312.75395   -312.75395 
Loop time of 74.2436 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.164 ns/day, 20.623 hours/ns, 13.469 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    | 73.207     | 73.207     | 73.207     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20672    | 0.20672    | 0.20672    |   0.0 |  0.28
Output  | 0.00021469 | 0.00021469 | 0.00021469 |   0.0 |  0.00
Modify  | 0.72332    | 0.72332    | 0.72332    |   0.0 |  0.97
Other   |            | 0.1067     |            |       |  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:      577920.0 ave      577920 max      577920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577920
Ave neighs/atom = 144.48000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11598.391   -11598.391   -11739.463   -11739.463    272.91318    272.91318    72595.751    72595.751   -312.75395   -312.75395 
    4000   -11606.208   -11606.208   -11743.819   -11743.819    266.21779    266.21779    72567.315    72567.315   -204.28589   -204.28589 
Loop time of 64.0466 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.349 ns/day, 17.791 hours/ns, 15.614 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.115     | 63.115     | 63.115     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19016    | 0.19016    | 0.19016    |   0.0 |  0.30
Output  | 0.00021589 | 0.00021589 | 0.00021589 |   0.0 |  0.00
Modify  | 0.63793    | 0.63793    | 0.63793    |   0.0 |  1.00
Other   |            | 0.1033     |            |       |  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:      577398.0 ave      577398 max      577398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577398
Ave neighs/atom = 144.34950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11606.208   -11606.208   -11743.819   -11743.819    266.21779    266.21779    72567.315    72567.315   -204.28589   -204.28589 
    5000   -11601.895   -11601.895   -11745.857   -11745.857    278.50451    278.50451    72615.687    72615.687   -949.65424   -949.65424 
Loop time of 82.8025 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.043 ns/day, 23.001 hours/ns, 12.077 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.685     | 81.685     | 81.685     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22009    | 0.22009    | 0.22009    |   0.0 |  0.27
Output  | 0.00023293 | 0.00023293 | 0.00023293 |   0.0 |  0.00
Modify  | 0.78856    | 0.78856    | 0.78856    |   0.0 |  0.95
Other   |            | 0.1084     |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      576866.0 ave      576866 max      576866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 576866
Ave neighs/atom = 144.21650
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 = 273.949004042964, Press = -38.7715139287358
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11601.895   -11601.895   -11745.857   -11745.857    278.50451    278.50451    72615.687    72615.687   -949.65424   -949.65424 
    6000   -11598.276   -11598.276   -11738.166   -11738.166    270.62536    270.62536     72579.63     72579.63   -8.1574011   -8.1574011 
Loop time of 79.7496 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.083 ns/day, 22.153 hours/ns, 12.539 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    | 78.6       | 78.6       | 78.6       |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21903    | 0.21903    | 0.21903    |   0.0 |  0.27
Output  | 0.00022476 | 0.00022476 | 0.00022476 |   0.0 |  0.00
Modify  | 0.8202     | 0.8202     | 0.8202     |   0.0 |  1.03
Other   |            | 0.1102     |            |       |  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:      576522.0 ave      576522 max      576522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 576522
Ave neighs/atom = 144.13050
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 = 272.92828310853, Press = 9.72938776921548
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11598.276   -11598.276   -11738.166   -11738.166    270.62536    270.62536     72579.63     72579.63   -8.1574011   -8.1574011 
    7000   -11605.346   -11605.346   -11743.521   -11743.521    267.30954    267.30954    72577.963    72577.963   -350.11079   -350.11079 
Loop time of 87.7549 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.985 ns/day, 24.376 hours/ns, 11.395 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.565     | 86.565     | 86.565     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22666    | 0.22666    | 0.22666    |   0.0 |  0.26
Output  | 0.00018216 | 0.00018216 | 0.00018216 |   0.0 |  0.00
Modify  | 0.85258    | 0.85258    | 0.85258    |   0.0 |  0.97
Other   |            | 0.1101     |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8193.00 ave        8193 max        8193 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:      577526.0 ave      577526 max      577526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577526
Ave neighs/atom = 144.38150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.956578383342, Press = 10.1675957574611
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11605.346   -11605.346   -11743.521   -11743.521    267.30954    267.30954    72577.963    72577.963   -350.11079   -350.11079 
    8000   -11603.515   -11603.515    -11744.88    -11744.88     273.4799     273.4799    72599.358    72599.358    -749.0617    -749.0617 
Loop time of 85.973 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.005 ns/day, 23.881 hours/ns, 11.632 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.807     | 84.807     | 84.807     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22325    | 0.22325    | 0.22325    |   0.0 |  0.26
Output  | 0.000232   | 0.000232   | 0.000232   |   0.0 |  0.00
Modify  | 0.83402    | 0.83402    | 0.83402    |   0.0 |  0.97
Other   |            | 0.1085     |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      577024.0 ave      577024 max      577024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577024
Ave neighs/atom = 144.25600
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 = 273.206363117111, Press = 4.36638225267241
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11603.515   -11603.515    -11744.88    -11744.88     273.4799     273.4799    72599.358    72599.358    -749.0617    -749.0617 
    9000   -11600.338   -11600.338   -11740.864   -11740.864    271.85738    271.85738     72630.15     72630.15   -899.19403   -899.19403 
Loop time of 88.2079 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.980 ns/day, 24.502 hours/ns, 11.337 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.02      | 87.02      | 87.02      |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22872    | 0.22872    | 0.22872    |   0.0 |  0.26
Output  | 0.00018144 | 0.00018144 | 0.00018144 |   0.0 |  0.00
Modify  | 0.84987    | 0.84987    | 0.84987    |   0.0 |  0.96
Other   |            | 0.1093     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      576652.0 ave      576652 max      576652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 576652
Ave neighs/atom = 144.16300
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 = 272.978686487341, Press = 3.04762266175377
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11600.338   -11600.338   -11740.864   -11740.864    271.85738    271.85738     72630.15     72630.15   -899.19403   -899.19403 
   10000   -11599.041   -11599.041   -11741.109   -11741.109    274.84126    274.84126    72681.195    72681.195   -1689.3215   -1689.3215 
Loop time of 88.287 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.979 ns/day, 24.524 hours/ns, 11.327 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.096     | 87.096     | 87.096     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22891    | 0.22891    | 0.22891    |   0.0 |  0.26
Output  | 0.00022327 | 0.00022327 | 0.00022327 |   0.0 |  0.00
Modify  | 0.85278    | 0.85278    | 0.85278    |   0.0 |  0.97
Other   |            | 0.109      |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      576784.0 ave      576784 max      576784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 576784
Ave neighs/atom = 144.19600
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 = 272.922891124464, Press = 2.36607599618119
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11599.041   -11599.041   -11741.109   -11741.109    274.84126    274.84126    72681.195    72681.195   -1689.3215   -1689.3215 
   11000   -11601.688   -11601.688   -11742.394   -11742.394    272.20486    272.20486    72597.479    72597.479   -511.35655   -511.35655 
Loop time of 88.1397 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.980 ns/day, 24.483 hours/ns, 11.346 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.945     | 86.945     | 86.945     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2313     | 0.2313     | 0.2313     |   0.0 |  0.26
Output  | 0.00018057 | 0.00018057 | 0.00018057 |   0.0 |  0.00
Modify  | 0.85384    | 0.85384    | 0.85384    |   0.0 |  0.97
Other   |            | 0.1092     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      576194.0 ave      576194 max      576194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 576194
Ave neighs/atom = 144.04850
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 = 273.117650484324, Press = -4.46622768685615
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11601.688   -11601.688   -11742.394   -11742.394    272.20486    272.20486    72597.479    72597.479   -511.35655   -511.35655 
   12000   -11601.007   -11601.007   -11741.236   -11741.236    271.28303    271.28303    72530.599    72530.599    487.13383    487.13383 
Loop time of 88.3096 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.978 ns/day, 24.530 hours/ns, 11.324 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.111     | 87.111     | 87.111     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23076    | 0.23076    | 0.23076    |   0.0 |  0.26
Output  | 0.00027037 | 0.00027037 | 0.00027037 |   0.0 |  0.00
Modify  | 0.8576     | 0.8576     | 0.8576     |   0.0 |  0.97
Other   |            | 0.1104     |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      576626.0 ave      576626 max      576626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 576626
Ave neighs/atom = 144.15650
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 = 272.989687917509, Press = -1.83068216050933
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11601.007   -11601.007   -11741.236   -11741.236    271.28303    271.28303    72530.599    72530.599    487.13383    487.13383 
   13000   -11598.762   -11598.762   -11741.312   -11741.312    275.77096    275.77096    72532.057    72532.057    422.30682    422.30682 
Loop time of 87.6594 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.986 ns/day, 24.350 hours/ns, 11.408 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.467     | 86.467     | 86.467     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22802    | 0.22802    | 0.22802    |   0.0 |  0.26
Output  | 0.00018038 | 0.00018038 | 0.00018038 |   0.0 |  0.00
Modify  | 0.85436    | 0.85436    | 0.85436    |   0.0 |  0.97
Other   |            | 0.1101     |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      577542.0 ave      577542 max      577542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577542
Ave neighs/atom = 144.38550
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
72556.8030077263

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0