# 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 4.079999998211861*${_u_distance}
variable latticeconst_converted equal 4.079999998211861*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.07999999821186
Lattice spacing in x,y,z = 4.0800000 4.0800000 4.0800000
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 (40.800000 40.800000 40.800000)
  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 (40.800000 40.800000 40.800000)
  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 MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_001
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 67917.3119107017    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3119107017/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3119107017/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3119107017/(1*1*${_u_distance})
variable      V0_metal equal 67917.3119107017/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67917.3119107017*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67917.3119107017 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_112077942578_001#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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      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   -11258.806   -11258.806       -11400       -11400       273.15       273.15    67917.312    67917.312    2220.5293    2220.5293 
    1000   -11139.423   -11139.423   -11281.251   -11281.251    274.37423    274.37423    68422.605    68422.605    1318.0697    1318.0697 
Loop time of 391.72 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.221 ns/day, 108.811 hours/ns, 2.553 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    | 390.77     | 390.77     | 390.77     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2007     | 0.2007     | 0.2007     |   0.0 |  0.05
Output  | 0.00022204 | 0.00022204 | 0.00022204 |   0.0 |  0.00
Modify  | 0.65439    | 0.65439    | 0.65439    |   0.0 |  0.17
Other   |            | 0.09579    |            |       |  0.02

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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.474 | 5.474 | 5.474 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11139.423   -11139.423   -11281.251   -11281.251    274.37423    274.37423    68422.605    68422.605    1318.0697    1318.0697 
    2000    -11131.72    -11131.72   -11275.112   -11275.112    277.40081    277.40081    68518.666    68518.666   -43.533564   -43.533564 
Loop time of 389.938 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.222 ns/day, 108.316 hours/ns, 2.565 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    | 389.03     | 389.03     | 389.03     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17364    | 0.17364    | 0.17364    |   0.0 |  0.04
Output  | 0.00021674 | 0.00021674 | 0.00021674 |   0.0 |  0.00
Modify  | 0.63784    | 0.63784    | 0.63784    |   0.0 |  0.16
Other   |            | 0.09464    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7180.00 ave        7180 max        7180 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:      549470.0 ave      549470 max      549470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549470
Ave neighs/atom = 137.36750
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -11131.72    -11131.72   -11275.112   -11275.112    277.40081    277.40081    68518.666    68518.666   -43.533564   -43.533564 
    3000   -11137.127   -11137.127    -11277.54    -11277.54    271.63813    271.63813    68543.518    68543.518   -508.68741   -508.68741 
Loop time of 411.68 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.210 ns/day, 114.356 hours/ns, 2.429 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    | 410.71     | 410.71     | 410.71     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17859    | 0.17859    | 0.17859    |   0.0 |  0.04
Output  | 0.00021436 | 0.00021436 | 0.00021436 |   0.0 |  0.00
Modify  | 0.68995    | 0.68995    | 0.68995    |   0.0 |  0.17
Other   |            | 0.1004     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7039.00 ave        7039 max        7039 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:      549124.0 ave      549124 max      549124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549124
Ave neighs/atom = 137.28100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11137.127   -11137.127    -11277.54    -11277.54    271.63813    271.63813    68543.518    68543.518   -508.68741   -508.68741 
    4000   -11139.411   -11139.411   -11278.584   -11278.584     269.2398     269.2398    68526.023    68526.023   -373.61192   -373.61192 
Loop time of 437.652 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.197 ns/day, 121.570 hours/ns, 2.285 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    | 436.61     | 436.61     | 436.61     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19075    | 0.19075    | 0.19075    |   0.0 |  0.04
Output  | 0.0002702  | 0.0002702  | 0.0002702  |   0.0 |  0.00
Modify  | 0.7509     | 0.7509     | 0.7509     |   0.0 |  0.17
Other   |            | 0.1049     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7164.00 ave        7164 max        7164 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:      549062.0 ave      549062 max      549062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549062
Ave neighs/atom = 137.26550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.474 | 5.474 | 5.474 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11139.411   -11139.411   -11278.584   -11278.584     269.2398     269.2398    68526.023    68526.023   -373.61192   -373.61192 
    5000   -11135.528   -11135.528   -11278.915   -11278.915    277.39115    277.39115    68461.483    68461.483    782.69847    782.69847 
Loop time of 457.568 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.189 ns/day, 127.102 hours/ns, 2.185 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    | 456.45     | 456.45     | 456.45     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19482    | 0.19482    | 0.19482    |   0.0 |  0.04
Output  | 0.00022071 | 0.00022071 | 0.00022071 |   0.0 |  0.00
Modify  | 0.81606    | 0.81606    | 0.81606    |   0.0 |  0.18
Other   |            | 0.107      |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7235.00 ave        7235 max        7235 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:      549202.0 ave      549202 max      549202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549202
Ave neighs/atom = 137.30050
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 = 276.773195612645, Press = -131.412455519045
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.474 | 5.474 | 5.474 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11135.528   -11135.528   -11278.915   -11278.915    277.39115    277.39115    68461.483    68461.483    782.69847    782.69847 
    6000   -11133.711   -11133.711   -11276.699   -11276.699    276.61983    276.61983    68427.845    68427.845    1277.7364    1277.7364 
Loop time of 458.095 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.189 ns/day, 127.249 hours/ns, 2.183 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    | 456.96     | 456.96     | 456.96     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19645    | 0.19645    | 0.19645    |   0.0 |  0.04
Output  | 0.0001763  | 0.0001763  | 0.0001763  |   0.0 |  0.00
Modify  | 0.83543    | 0.83543    | 0.83543    |   0.0 |  0.18
Other   |            | 0.107      |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7245.00 ave        7245 max        7245 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:      549428.0 ave      549428 max      549428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549428
Ave neighs/atom = 137.35700
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 = 273.156416897396, Press = 4.93979259752721
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.474 | 5.474 | 5.474 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11133.711   -11133.711   -11276.699   -11276.699    276.61983    276.61983    68427.845    68427.845    1277.7364    1277.7364 
    7000   -11137.303   -11137.303   -11278.245   -11278.245    272.66042    272.66042    68449.113    68449.113    741.13776    741.13776 
Loop time of 437.221 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.198 ns/day, 121.450 hours/ns, 2.287 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    | 436.14     | 436.14     | 436.14     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19101    | 0.19101    | 0.19101    |   0.0 |  0.04
Output  | 0.00023585 | 0.00023585 | 0.00023585 |   0.0 |  0.00
Modify  | 0.78161    | 0.78161    | 0.78161    |   0.0 |  0.18
Other   |            | 0.1039     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7250.00 ave        7250 max        7250 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:      549304.0 ave      549304 max      549304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549304
Ave neighs/atom = 137.32600
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 = 273.085942995868, Press = -6.63418968393148
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11137.303   -11137.303   -11278.245   -11278.245    272.66042    272.66042    68449.113    68449.113    741.13776    741.13776 
    8000   -11138.247   -11138.247   -11277.958   -11277.958    270.28208    270.28208    68491.637    68491.637    133.84338    133.84338 
Loop time of 461.325 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.187 ns/day, 128.146 hours/ns, 2.168 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    | 460.18     | 460.18     | 460.18     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1974     | 0.1974     | 0.1974     |   0.0 |  0.04
Output  | 0.00025644 | 0.00025644 | 0.00025644 |   0.0 |  0.00
Modify  | 0.83724    | 0.83724    | 0.83724    |   0.0 |  0.18
Other   |            | 0.1095     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7116.00 ave        7116 max        7116 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:      549350.0 ave      549350 max      549350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549350
Ave neighs/atom = 137.33750
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 = 273.167080928245, Press = -16.1587750861303
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11138.247   -11138.247   -11277.958   -11277.958    270.28208    270.28208    68491.637    68491.637    133.84338    133.84338 
    9000   -11138.498   -11138.498   -11276.307   -11276.307    266.59997    266.59997    68545.143    68545.143   -630.89539   -630.89539 
Loop time of 457.074 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.189 ns/day, 126.965 hours/ns, 2.188 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    | 455.94     | 455.94     | 455.94     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19283    | 0.19283    | 0.19283    |   0.0 |  0.04
Output  | 0.00018122 | 0.00018122 | 0.00018122 |   0.0 |  0.00
Modify  | 0.83236    | 0.83236    | 0.83236    |   0.0 |  0.18
Other   |            | 0.1078     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7092.00 ave        7092 max        7092 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:      549094.0 ave      549094 max      549094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549094
Ave neighs/atom = 137.27350
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 = 273.275199530352, Press = -9.0384823066311
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11138.498   -11138.498   -11276.307   -11276.307    266.59997    266.59997    68545.143    68545.143   -630.89539   -630.89539 
   10000   -11136.384   -11136.384   -11276.756   -11276.756    271.56015    271.56015    68564.417    68564.417   -906.62626   -906.62626 
Loop time of 459.831 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.188 ns/day, 127.731 hours/ns, 2.175 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    | 458.7      | 458.7      | 458.7      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19593    | 0.19593    | 0.19593    |   0.0 |  0.04
Output  | 0.00017879 | 0.00017879 | 0.00017879 |   0.0 |  0.00
Modify  | 0.83108    | 0.83108    | 0.83108    |   0.0 |  0.18
Other   |            | 0.1084     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7121.00 ave        7121 max        7121 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:      549092.0 ave      549092 max      549092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549092
Ave neighs/atom = 137.27300
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 = 273.602632461548, Press = -4.10062256430234
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11136.384   -11136.384   -11276.756   -11276.756    271.56015    271.56015    68564.417    68564.417   -906.62626   -906.62626 
   11000   -11132.148   -11132.148   -11273.631   -11273.631    273.70821    273.70821      68530.6      68530.6   -307.49696   -307.49696 
Loop time of 450.343 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.192 ns/day, 125.095 hours/ns, 2.221 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    | 449.23     | 449.23     | 449.23     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19352    | 0.19352    | 0.19352    |   0.0 |  0.04
Output  | 0.00022766 | 0.00022766 | 0.00022766 |   0.0 |  0.00
Modify  | 0.81456    | 0.81456    | 0.81456    |   0.0 |  0.18
Other   |            | 0.1068     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7149.00 ave        7149 max        7149 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:      548994.0 ave      548994 max      548994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548994
Ave neighs/atom = 137.24850
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 = 273.662586741176, Press = -2.52081659402533
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.474 | 5.474 | 5.474 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11132.148   -11132.148   -11273.631   -11273.631    273.70821    273.70821      68530.6      68530.6   -307.49696   -307.49696 
   12000    -11138.38    -11138.38   -11280.642   -11280.642    275.21625    275.21625    68526.434    68526.434   -164.17744   -164.17744 
Loop time of 430.884 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.201 ns/day, 119.690 hours/ns, 2.321 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    | 429.82     | 429.82     | 429.82     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18889    | 0.18889    | 0.18889    |   0.0 |  0.04
Output  | 0.0001787  | 0.0001787  | 0.0001787  |   0.0 |  0.00
Modify  | 0.76936    | 0.76936    | 0.76936    |   0.0 |  0.18
Other   |            | 0.1033     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7217.00 ave        7217 max        7217 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:      548992.0 ave      548992 max      548992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548992
Ave neighs/atom = 137.24800
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 = 273.736988146499, Press = -1.51829563106644
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.474 | 5.474 | 5.474 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -11138.38    -11138.38   -11280.642   -11280.642    275.21625    275.21625    68526.434    68526.434   -164.17744   -164.17744 
   13000     -11135.7     -11135.7   -11276.604   -11276.604    272.58801    272.58801    68602.546    68602.546   -1217.8478   -1217.8478 
Loop time of 444.181 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.195 ns/day, 123.384 hours/ns, 2.251 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    | 443.07     | 443.07     | 443.07     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19533    | 0.19533    | 0.19533    |   0.0 |  0.04
Output  | 0.00017868 | 0.00017868 | 0.00017868 |   0.0 |  0.00
Modify  | 0.81022    | 0.81022    | 0.81022    |   0.0 |  0.18
Other   |            | 0.1056     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7269.00 ave        7269 max        7269 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:      549002.0 ave      549002 max      549002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549002
Ave neighs/atom = 137.25050
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 = 273.765191985419, Press = -1.04842809665658
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000     -11135.7     -11135.7   -11276.604   -11276.604    272.58801    272.58801    68602.546    68602.546   -1217.8478   -1217.8478 
   14000     -11135.7     -11135.7     -11279.2     -11279.2    277.61035    277.61035    68581.313    68581.313   -1034.3726   -1034.3726 
Loop time of 457.905 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.189 ns/day, 127.196 hours/ns, 2.184 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    | 456.77     | 456.77     | 456.77     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19256    | 0.19256    | 0.19256    |   0.0 |  0.04
Output  | 0.0001781  | 0.0001781  | 0.0001781  |   0.0 |  0.00
Modify  | 0.83579    | 0.83579    | 0.83579    |   0.0 |  0.18
Other   |            | 0.1074     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7056.00 ave        7056 max        7056 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:      548890.0 ave      548890 max      548890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548890
Ave neighs/atom = 137.22250
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 = 273.561377840816, Press = 2.27574309575837
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000     -11135.7     -11135.7     -11279.2     -11279.2    277.61035    277.61035    68581.313    68581.313   -1034.3726   -1034.3726 
   15000   -11138.189   -11138.189   -11277.786   -11277.786    270.05946    270.05946    68468.736    68468.736    437.28515    437.28515 
Loop time of 445.476 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.194 ns/day, 123.743 hours/ns, 2.245 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    | 444.37     | 444.37     | 444.37     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19067    | 0.19067    | 0.19067    |   0.0 |  0.04
Output  | 0.0004472  | 0.0004472  | 0.0004472  |   0.0 |  0.00
Modify  | 0.80562    | 0.80562    | 0.80562    |   0.0 |  0.18
Other   |            | 0.1073     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7060.00 ave        7060 max        7060 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:      548994.0 ave      548994 max      548994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548994
Ave neighs/atom = 137.24850
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 = 273.539500013904, Press = 0.595053221510636
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11138.189   -11138.189   -11277.786   -11277.786    270.05946    270.05946    68468.736    68468.736    437.28515    437.28515 
   16000   -11139.964   -11139.964   -11279.497   -11279.497    269.93688    269.93688    68446.404    68446.404    928.64757    928.64757 
Loop time of 452.696 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.191 ns/day, 125.749 hours/ns, 2.209 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    | 451.58     | 451.58     | 451.58     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19361    | 0.19361    | 0.19361    |   0.0 |  0.04
Output  | 0.00022484 | 0.00022484 | 0.00022484 |   0.0 |  0.00
Modify  | 0.81699    | 0.81699    | 0.81699    |   0.0 |  0.18
Other   |            | 0.1081     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7079.00 ave        7079 max        7079 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:      549342.0 ave      549342 max      549342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549342
Ave neighs/atom = 137.33550
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 = 273.548734758312, Press = -0.416114373154598
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.474 | 5.474 | 5.474 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11139.964   -11139.964   -11279.497   -11279.497    269.93688    269.93688    68446.404    68446.404    928.64757    928.64757 
   17000   -11136.816   -11136.816   -11276.625   -11276.625    270.46997    270.46997    68451.526    68451.526    954.58711    954.58711 
Loop time of 457.801 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.189 ns/day, 127.167 hours/ns, 2.184 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    | 456.65     | 456.65     | 456.65     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19666    | 0.19666    | 0.19666    |   0.0 |  0.04
Output  | 0.0001787  | 0.0001787  | 0.0001787  |   0.0 |  0.00
Modify  | 0.8415     | 0.8415     | 0.8415     |   0.0 |  0.18
Other   |            | 0.1088     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7180.00 ave        7180 max        7180 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:      549398.0 ave      549398 max      549398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549398
Ave neighs/atom = 137.34950
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 = 273.458952356723, Press = -2.18129584096656
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.474 | 5.474 | 5.474 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11136.816   -11136.816   -11276.625   -11276.625    270.46997    270.46997    68451.526    68451.526    954.58711    954.58711 
   18000   -11136.087   -11136.087    -11277.56    -11277.56    273.68964    273.68964    68519.374    68519.374   -89.937369   -89.937369 
Loop time of 453.21 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.191 ns/day, 125.892 hours/ns, 2.206 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    | 452.08     | 452.08     | 452.08     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19634    | 0.19634    | 0.19634    |   0.0 |  0.04
Output  | 0.00017961 | 0.00017961 | 0.00017961 |   0.0 |  0.00
Modify  | 0.82316    | 0.82316    | 0.82316    |   0.0 |  0.18
Other   |            | 0.1063     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7284.00 ave        7284 max        7284 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:      549278.0 ave      549278 max      549278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549278
Ave neighs/atom = 137.31950
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 = 273.251114720408, Press = -1.68415344368587
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.474 | 5.474 | 5.474 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11136.087   -11136.087    -11277.56    -11277.56    273.68964    273.68964    68519.374    68519.374   -89.937369   -89.937369 
   19000   -11137.426   -11137.426   -11275.478   -11275.478    267.07093    267.07093    68539.424    68539.424     -186.248     -186.248 
Loop time of 448.845 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.192 ns/day, 124.679 hours/ns, 2.228 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    | 447.73     | 447.73     | 447.73     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19248    | 0.19248    | 0.19248    |   0.0 |  0.04
Output  | 0.0001801  | 0.0001801  | 0.0001801  |   0.0 |  0.00
Modify  | 0.81297    | 0.81297    | 0.81297    |   0.0 |  0.18
Other   |            | 0.1052     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7209.00 ave        7209 max        7209 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:      549086.0 ave      549086 max      549086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549086
Ave neighs/atom = 137.27150
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 = 273.258997345633, Press = -3.32450105631726
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -11137.426   -11137.426   -11275.478   -11275.478    267.07093    267.07093    68539.424    68539.424     -186.248     -186.248 
   20000   -11135.096   -11135.096   -11277.461   -11277.461    275.41429    275.41429    68637.617    68637.617    -1871.285    -1871.285 
Loop time of 430.242 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.201 ns/day, 119.512 hours/ns, 2.324 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    | 429.19     | 429.19     | 429.19     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18632    | 0.18632    | 0.18632    |   0.0 |  0.04
Output  | 0.00022812 | 0.00022812 | 0.00022812 |   0.0 |  0.00
Modify  | 0.76556    | 0.76556    | 0.76556    |   0.0 |  0.18
Other   |            | 0.1037     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7127.00 ave        7127 max        7127 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:      549110.0 ave      549110 max      549110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549110
Ave neighs/atom = 137.27750
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 = 273.312849722702, Press = -3.15219642598791
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11135.096   -11135.096   -11277.461   -11277.461    275.41429    275.41429    68637.617    68637.617    -1871.285    -1871.285 
   21000   -11131.539   -11131.539   -11277.368   -11277.368    282.11704    282.11704    68586.862    68586.862   -1101.6713   -1101.6713 
Loop time of 405.032 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.213 ns/day, 112.509 hours/ns, 2.469 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    | 404.05     | 404.05     | 404.05     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17854    | 0.17854    | 0.17854    |   0.0 |  0.04
Output  | 0.00017773 | 0.00017773 | 0.00017773 |   0.0 |  0.00
Modify  | 0.70846    | 0.70846    | 0.70846    |   0.0 |  0.17
Other   |            | 0.09943    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7075.00 ave        7075 max        7075 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:      548858.0 ave      548858 max      548858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548858
Ave neighs/atom = 137.21450
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
68510.9892771634

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0