# 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 6.581419467926026*${_u_distance}
variable latticeconst_converted equal 6.581419467926026*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  6.58141946792603
Lattice spacing in x,y,z = 6.5814195 6.5814195 6.5814195
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 (65.814195 65.814195 65.814195)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (65.814195 65.814195 65.814195)
  create_atoms CPU = 0.014 seconds

variable mass_converted equal 118.71*${_u_mass}
variable mass_converted equal 118.71*1

kim_interactions Sn

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

kim interactions Sn
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KoKimKwon_2018_Sn__MO_129364204512_001
pair_coeff * * Sn
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 118.71

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 285074.72533011    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 285074.72533011/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 285074.72533011/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 285074.72533011/(1*1*${_u_distance})
variable      V0_metal equal 285074.72533011/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 285074.72533011*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 285074.72533011 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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_129364204512_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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.307 | 4.307 | 4.307 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -24753.723   -24753.723   -25077.505   -25077.505       313.15       313.15    285074.73    285074.73    1213.1442    1213.1442 
    1000   -24403.764   -24403.764   -24748.945   -24748.945    333.84631    333.84631    287931.58    287931.58   -536.44651   -536.44651 
Loop time of 133.754 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.646 ns/day, 37.154 hours/ns, 7.476 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    | 132.01     | 132.01     | 132.01     |   0.0 | 98.70
Neigh   | 0.060126   | 0.060126   | 0.060126   |   0.0 |  0.04
Comm    | 0.20925    | 0.20925    | 0.20925    |   0.0 |  0.16
Output  | 0.00032242 | 0.00032242 | 0.00032242 |   0.0 |  0.00
Modify  | 1.3112     | 1.3112     | 1.3112     |   0.0 |  0.98
Other   |            | 0.1604     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6721.00 ave        6721 max        6721 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:      281784.0 ave      281784 max      281784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281784
Ave neighs/atom = 35.223000
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -24403.764   -24403.764   -24748.945   -24748.945    333.84631    333.84631    287931.58    287931.58   -536.44651   -536.44651 
    2000   -24417.139   -24417.139   -24729.453   -24729.453    302.05781    302.05781    287734.55    287734.55    286.71923    286.71923 
Loop time of 134.15 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.644 ns/day, 37.264 hours/ns, 7.454 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    | 132.32     | 132.32     | 132.32     |   0.0 | 98.64
Neigh   | 0.1812     | 0.1812     | 0.1812     |   0.0 |  0.14
Comm    | 0.21088    | 0.21088    | 0.21088    |   0.0 |  0.16
Output  | 0.00026275 | 0.00026275 | 0.00026275 |   0.0 |  0.00
Modify  | 1.2797     | 1.2797     | 1.2797     |   0.0 |  0.95
Other   |            | 0.1583     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6718.00 ave        6718 max        6718 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:      282510.0 ave      282510 max      282510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282510
Ave neighs/atom = 35.313750
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -24417.139   -24417.139   -24729.453   -24729.453    302.05781    302.05781    287734.55    287734.55    286.71923    286.71923 
    3000   -24407.269   -24407.269   -24738.728   -24738.728    320.57531    320.57531    287836.47    287836.47   -128.59848   -128.59848 
Loop time of 134.319 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.643 ns/day, 37.311 hours/ns, 7.445 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    | 132.49     | 132.49     | 132.49     |   0.0 | 98.64
Neigh   | 0.18107    | 0.18107    | 0.18107    |   0.0 |  0.13
Comm    | 0.21094    | 0.21094    | 0.21094    |   0.0 |  0.16
Output  | 0.00026159 | 0.00026159 | 0.00026159 |   0.0 |  0.00
Modify  | 1.2808     | 1.2808     | 1.2808     |   0.0 |  0.95
Other   |            | 0.1587     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6721.00 ave        6721 max        6721 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:      282886.0 ave      282886 max      282886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282886
Ave neighs/atom = 35.360750
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -24407.269   -24407.269   -24738.728   -24738.728    320.57531    320.57531    287836.47    287836.47   -128.59848   -128.59848 
    4000   -24397.664   -24397.664   -24741.728   -24741.728    332.76538    332.76538    288200.48    288200.48   -20.513056   -20.513056 
Loop time of 134.172 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.644 ns/day, 37.270 hours/ns, 7.453 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    | 132.34     | 132.34     | 132.34     |   0.0 | 98.63
Neigh   | 0.18139    | 0.18139    | 0.18139    |   0.0 |  0.14
Comm    | 0.21214    | 0.21214    | 0.21214    |   0.0 |  0.16
Output  | 0.00031402 | 0.00031402 | 0.00031402 |   0.0 |  0.00
Modify  | 1.2795     | 1.2795     | 1.2795     |   0.0 |  0.95
Other   |            | 0.1581     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6715.00 ave        6715 max        6715 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:      283750.0 ave      283750 max      283750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283750
Ave neighs/atom = 35.468750
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -24397.664   -24397.664   -24741.728   -24741.728    332.76538    332.76538    288200.48    288200.48   -20.513056   -20.513056 
    5000   -24427.189   -24427.189   -24741.705   -24741.705    304.18798    304.18798    287899.06    287899.06   -25.520183   -25.520183 
Loop time of 133.997 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.645 ns/day, 37.221 hours/ns, 7.463 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    | 132.17     | 132.17     | 132.17     |   0.0 | 98.63
Neigh   | 0.18092    | 0.18092    | 0.18092    |   0.0 |  0.14
Comm    | 0.20977    | 0.20977    | 0.20977    |   0.0 |  0.16
Output  | 0.00022421 | 0.00022421 | 0.00022421 |   0.0 |  0.00
Modify  | 1.282      | 1.282      | 1.282      |   0.0 |  0.96
Other   |            | 0.158      |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6718.00 ave        6718 max        6718 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:      282286.0 ave      282286 max      282286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282286
Ave neighs/atom = 35.285750
Neighbor list builds = 3
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 = 307.487665256515, Press = 1.47178985230638
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -24427.189   -24427.189   -24741.705   -24741.705    304.18798    304.18798    287899.06    287899.06   -25.520183   -25.520183 
    6000   -24415.464   -24415.464   -24733.461   -24733.461    307.55508    307.55508    287870.83    287870.83   -101.79716   -101.79716 
Loop time of 134.122 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.644 ns/day, 37.256 hours/ns, 7.456 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    | 132.26     | 132.26     | 132.26     |   0.0 | 98.61
Neigh   | 0.18116    | 0.18116    | 0.18116    |   0.0 |  0.14
Comm    | 0.21069    | 0.21069    | 0.21069    |   0.0 |  0.16
Output  | 0.00028176 | 0.00028176 | 0.00028176 |   0.0 |  0.00
Modify  | 1.3117     | 1.3117     | 1.3117     |   0.0 |  0.98
Other   |            | 0.1586     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6724.00 ave        6724 max        6724 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:      283078.0 ave      283078 max      283078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283078
Ave neighs/atom = 35.384750
Neighbor list builds = 3
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 = 311.75790714509, Press = 4.00156099288376
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -24415.464   -24415.464   -24733.461   -24733.461    307.55508    307.55508    287870.83    287870.83   -101.79716   -101.79716 
    7000   -24423.679   -24423.679   -24741.205   -24741.205    307.09935    307.09935    287788.73    287788.73    129.80028    129.80028 
Loop time of 134.041 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.645 ns/day, 37.234 hours/ns, 7.460 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    | 132.18     | 132.18     | 132.18     |   0.0 | 98.61
Neigh   | 0.18082    | 0.18082    | 0.18082    |   0.0 |  0.13
Comm    | 0.21242    | 0.21242    | 0.21242    |   0.0 |  0.16
Output  | 0.0002238  | 0.0002238  | 0.0002238  |   0.0 |  0.00
Modify  | 1.3105     | 1.3105     | 1.3105     |   0.0 |  0.98
Other   |            | 0.1586     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6707.00 ave        6707 max        6707 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:      282258.0 ave      282258 max      282258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282258
Ave neighs/atom = 35.282250
Neighbor list builds = 3
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 = 312.864404463685, Press = -2.24301342005875
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -24423.679   -24423.679   -24741.205   -24741.205    307.09935    307.09935    287788.73    287788.73    129.80028    129.80028 
    8000   -24419.488   -24419.488   -24746.517   -24746.517    316.29047    316.29047    287884.12    287884.12     53.12516     53.12516 
Loop time of 134.017 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.645 ns/day, 37.227 hours/ns, 7.462 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    | 132.15     | 132.15     | 132.15     |   0.0 | 98.61
Neigh   | 0.18086    | 0.18086    | 0.18086    |   0.0 |  0.13
Comm    | 0.21035    | 0.21035    | 0.21035    |   0.0 |  0.16
Output  | 0.0002231  | 0.0002231  | 0.0002231  |   0.0 |  0.00
Modify  | 1.3145     | 1.3145     | 1.3145     |   0.0 |  0.98
Other   |            | 0.1578     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6721.00 ave        6721 max        6721 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:      281636.0 ave      281636 max      281636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281636
Ave neighs/atom = 35.204500
Neighbor list builds = 3
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 = 313.062070721347, Press = -1.3000459108272
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -24419.488   -24419.488   -24746.517   -24746.517    316.29047    316.29047    287884.12    287884.12     53.12516     53.12516 
    9000   -24415.342   -24415.342   -24738.619   -24738.619    312.66183    312.66183    287705.98    287705.98     181.7806     181.7806 
Loop time of 133.994 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.645 ns/day, 37.221 hours/ns, 7.463 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    | 132.13     | 132.13     | 132.13     |   0.0 | 98.61
Neigh   | 0.18074    | 0.18074    | 0.18074    |   0.0 |  0.13
Comm    | 0.20922    | 0.20922    | 0.20922    |   0.0 |  0.16
Output  | 0.00027538 | 0.00027538 | 0.00027538 |   0.0 |  0.00
Modify  | 1.3134     | 1.3134     | 1.3134     |   0.0 |  0.98
Other   |            | 0.1599     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6718.00 ave        6718 max        6718 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:      282508.0 ave      282508 max      282508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282508
Ave neighs/atom = 35.313500
Neighbor list builds = 3
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 = 312.862576822531, Press = -2.9424990614767
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -24415.342   -24415.342   -24738.619   -24738.619    312.66183    312.66183    287705.98    287705.98     181.7806     181.7806 
   10000   -24420.903   -24420.903   -24739.419   -24739.419    308.05692    308.05692    287950.31    287950.31   -147.46152   -147.46152 
Loop time of 134.039 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.645 ns/day, 37.233 hours/ns, 7.460 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    | 132.18     | 132.18     | 132.18     |   0.0 | 98.61
Neigh   | 0.1808     | 0.1808     | 0.1808     |   0.0 |  0.13
Comm    | 0.20946    | 0.20946    | 0.20946    |   0.0 |  0.16
Output  | 0.00022441 | 0.00022441 | 0.00022441 |   0.0 |  0.00
Modify  | 1.3137     | 1.3137     | 1.3137     |   0.0 |  0.98
Other   |            | 0.1584     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6717.00 ave        6717 max        6717 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:      282568.0 ave      282568 max      282568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282568
Ave neighs/atom = 35.321000
Neighbor list builds = 3
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 = 313.106792255935, Press = -4.56995928798121
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -24420.903   -24420.903   -24739.419   -24739.419    308.05692    308.05692    287950.31    287950.31   -147.46152   -147.46152 
   11000   -24420.199   -24420.199   -24747.981   -24747.981    317.01864    317.01864    288073.39    288073.39   -273.70378   -273.70378 
Loop time of 134.109 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.644 ns/day, 37.253 hours/ns, 7.457 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    | 132.24     | 132.24     | 132.24     |   0.0 | 98.61
Neigh   | 0.18099    | 0.18099    | 0.18099    |   0.0 |  0.13
Comm    | 0.21025    | 0.21025    | 0.21025    |   0.0 |  0.16
Output  | 0.00022322 | 0.00022322 | 0.00022322 |   0.0 |  0.00
Modify  | 1.3158     | 1.3158     | 1.3158     |   0.0 |  0.98
Other   |            | 0.1589     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6722.00 ave        6722 max        6722 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:      282406.0 ave      282406 max      282406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282406
Ave neighs/atom = 35.300750
Neighbor list builds = 3
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 = 313.125911351649, Press = -1.12816774878594
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -24420.199   -24420.199   -24747.981   -24747.981    317.01864    317.01864    288073.39    288073.39   -273.70378   -273.70378 
   12000   -24416.536   -24416.536   -24748.944   -24748.944    321.49245    321.49245    288047.72    288047.72   -175.63597   -175.63597 
Loop time of 134.009 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.645 ns/day, 37.225 hours/ns, 7.462 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    | 132.15     | 132.15     | 132.15     |   0.0 | 98.61
Neigh   | 0.1807     | 0.1807     | 0.1807     |   0.0 |  0.13
Comm    | 0.2111     | 0.2111     | 0.2111     |   0.0 |  0.16
Output  | 0.00022576 | 0.00022576 | 0.00022576 |   0.0 |  0.00
Modify  | 1.3139     | 1.3139     | 1.3139     |   0.0 |  0.98
Other   |            | 0.1574     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6722.00 ave        6722 max        6722 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:      282282.0 ave      282282 max      282282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282282
Ave neighs/atom = 35.285250
Neighbor list builds = 3
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 = 312.991987684465, Press = -0.472651633325995
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -24416.536   -24416.536   -24748.944   -24748.944    321.49245    321.49245    288047.72    288047.72   -175.63597   -175.63597 
   13000   -24420.377   -24420.377   -24748.027   -24748.027    316.89101    316.89101    287938.68    287938.68   -145.10318   -145.10318 
Loop time of 133.966 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.645 ns/day, 37.213 hours/ns, 7.465 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    | 132.1      | 132.1      | 132.1      |   0.0 | 98.61
Neigh   | 0.18074    | 0.18074    | 0.18074    |   0.0 |  0.13
Comm    | 0.20885    | 0.20885    | 0.20885    |   0.0 |  0.16
Output  | 0.00023162 | 0.00023162 | 0.00023162 |   0.0 |  0.00
Modify  | 1.3181     | 1.3181     | 1.3181     |   0.0 |  0.98
Other   |            | 0.159      |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6724.00 ave        6724 max        6724 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:      282162.0 ave      282162 max      282162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282162
Ave neighs/atom = 35.270250
Neighbor list builds = 3
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 = 312.937834342786, Press = -0.504921933604152
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -24420.377   -24420.377   -24748.027   -24748.027    316.89101    316.89101    287938.68    287938.68   -145.10318   -145.10318 
   14000   -24412.194   -24412.194   -24742.007   -24742.007     318.9827     318.9827    287971.71    287971.71   -132.82141   -132.82141 
Loop time of 133.994 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.645 ns/day, 37.221 hours/ns, 7.463 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    | 132.13     | 132.13     | 132.13     |   0.0 | 98.61
Neigh   | 0.18068    | 0.18068    | 0.18068    |   0.0 |  0.13
Comm    | 0.21106    | 0.21106    | 0.21106    |   0.0 |  0.16
Output  | 0.00022994 | 0.00022994 | 0.00022994 |   0.0 |  0.00
Modify  | 1.3152     | 1.3152     | 1.3152     |   0.0 |  0.98
Other   |            | 0.1587     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6716.00 ave        6716 max        6716 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:      282422.0 ave      282422 max      282422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282422
Ave neighs/atom = 35.302750
Neighbor list builds = 3
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 = 312.885792842635, Press = 0.0953706488139609
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -24412.194   -24412.194   -24742.007   -24742.007     318.9827     318.9827    287971.71    287971.71   -132.82141   -132.82141 
   15000   -24426.212   -24426.212   -24744.127   -24744.127    307.47548    307.47548    288025.18    288025.18   -231.94304   -231.94304 
Loop time of 134.092 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.644 ns/day, 37.248 hours/ns, 7.458 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    | 132.23     | 132.23     | 132.23     |   0.0 | 98.61
Neigh   | 0.18096    | 0.18096    | 0.18096    |   0.0 |  0.13
Comm    | 0.20897    | 0.20897    | 0.20897    |   0.0 |  0.16
Output  | 0.00023034 | 0.00023034 | 0.00023034 |   0.0 |  0.00
Modify  | 1.3149     | 1.3149     | 1.3149     |   0.0 |  0.98
Other   |            | 0.1594     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6724.00 ave        6724 max        6724 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:      282186.0 ave      282186 max      282186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282186
Ave neighs/atom = 35.273250
Neighbor list builds = 3
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 = 312.897044946493, Press = -0.0151815254310773
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -24426.212   -24426.212   -24744.127   -24744.127    307.47548    307.47548    288025.18    288025.18   -231.94304   -231.94304 
   16000   -24413.081   -24413.081   -24738.482   -24738.482    314.71544    314.71544    288208.24    288208.24   -416.26731   -416.26731 
Loop time of 134.009 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.645 ns/day, 37.225 hours/ns, 7.462 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    | 132.14     | 132.14     | 132.14     |   0.0 | 98.61
Neigh   | 0.18198    | 0.18198    | 0.18198    |   0.0 |  0.14
Comm    | 0.21076    | 0.21076    | 0.21076    |   0.0 |  0.16
Output  | 0.00022405 | 0.00022405 | 0.00022405 |   0.0 |  0.00
Modify  | 1.3147     | 1.3147     | 1.3147     |   0.0 |  0.98
Other   |            | 0.159      |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6713.00 ave        6713 max        6713 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:      282414.0 ave      282414 max      282414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282414
Ave neighs/atom = 35.301750
Neighbor list builds = 3
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 = 312.870992674506, Press = 0.424531999993274
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -24413.081   -24413.081   -24738.482   -24738.482    314.71544    314.71544    288208.24    288208.24   -416.26731   -416.26731 
   17000   -24411.614   -24411.614   -24741.061   -24741.061    318.62864    318.62864    288125.19    288125.19   -325.24351   -325.24351 
Loop time of 133.941 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.645 ns/day, 37.206 hours/ns, 7.466 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    | 132.08     | 132.08     | 132.08     |   0.0 | 98.61
Neigh   | 0.18063    | 0.18063    | 0.18063    |   0.0 |  0.13
Comm    | 0.21142    | 0.21142    | 0.21142    |   0.0 |  0.16
Output  | 0.00022357 | 0.00022357 | 0.00022357 |   0.0 |  0.00
Modify  | 1.3131     | 1.3131     | 1.3131     |   0.0 |  0.98
Other   |            | 0.1586     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6717.00 ave        6717 max        6717 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:      283140.0 ave      283140 max      283140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283140
Ave neighs/atom = 35.392500
Neighbor list builds = 3
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 = 312.809220555696, Press = 0.970576151564858
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -24411.614   -24411.614   -24741.061   -24741.061    318.62864    318.62864    288125.19    288125.19   -325.24351   -325.24351 
   18000   -24411.956   -24411.956   -24736.887   -24736.887    314.26135    314.26135    287968.62    287968.62   -116.53513   -116.53513 
Loop time of 134.016 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.645 ns/day, 37.227 hours/ns, 7.462 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    | 132.15     | 132.15     | 132.15     |   0.0 | 98.61
Neigh   | 0.18097    | 0.18097    | 0.18097    |   0.0 |  0.14
Comm    | 0.2111     | 0.2111     | 0.2111     |   0.0 |  0.16
Output  | 0.00023047 | 0.00023047 | 0.00023047 |   0.0 |  0.00
Modify  | 1.316      | 1.316      | 1.316      |   0.0 |  0.98
Other   |            | 0.16       |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6717.00 ave        6717 max        6717 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:      282804.0 ave      282804 max      282804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282804
Ave neighs/atom = 35.350500
Neighbor list builds = 3
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 = 312.853162226646, Press = 0.583485410154197
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -24411.956   -24411.956   -24736.887   -24736.887    314.26135    314.26135    287968.62    287968.62   -116.53513   -116.53513 
   19000   -24415.741   -24415.741   -24737.905   -24737.905    311.58491    311.58491    287895.72    287895.72   -36.498813   -36.498813 
Loop time of 133.952 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.645 ns/day, 37.209 hours/ns, 7.465 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    | 132.09     | 132.09     | 132.09     |   0.0 | 98.61
Neigh   | 0.18078    | 0.18078    | 0.18078    |   0.0 |  0.13
Comm    | 0.21008    | 0.21008    | 0.21008    |   0.0 |  0.16
Output  | 0.00028735 | 0.00028735 | 0.00028735 |   0.0 |  0.00
Modify  | 1.3147     | 1.3147     | 1.3147     |   0.0 |  0.98
Other   |            | 0.1589     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6718.00 ave        6718 max        6718 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:      282230.0 ave      282230 max      282230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282230
Ave neighs/atom = 35.278750
Neighbor list builds = 3
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 = 312.968427365774, Press = 1.16984086145205
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -24415.741   -24415.741   -24737.905   -24737.905    311.58491    311.58491    287895.72    287895.72   -36.498813   -36.498813 
   20000   -24423.969   -24423.969   -24745.526   -24745.526     310.9982     310.9982    287823.99    287823.99    67.510912    67.510912 
Loop time of 134.039 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.645 ns/day, 37.233 hours/ns, 7.461 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    | 132.17     | 132.17     | 132.17     |   0.0 | 98.61
Neigh   | 0.18093    | 0.18093    | 0.18093    |   0.0 |  0.13
Comm    | 0.21074    | 0.21074    | 0.21074    |   0.0 |  0.16
Output  | 0.00022429 | 0.00022429 | 0.00022429 |   0.0 |  0.00
Modify  | 1.3165     | 1.3165     | 1.3165     |   0.0 |  0.98
Other   |            | 0.1591     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6724.00 ave        6724 max        6724 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:      281714.0 ave      281714 max      281714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281714
Ave neighs/atom = 35.214250
Neighbor list builds = 3
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 = 313.056930017483, Press = 1.14962588336065
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -24423.969   -24423.969   -24745.526   -24745.526     310.9982     310.9982    287823.99    287823.99    67.510912    67.510912 
   21000   -24409.884   -24409.884   -24742.533   -24742.533    321.72586    321.72586    287857.95    287857.95    101.81646    101.81646 
Loop time of 133.95 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.645 ns/day, 37.208 hours/ns, 7.465 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    | 132.08     | 132.08     | 132.08     |   0.0 | 98.61
Neigh   | 0.18098    | 0.18098    | 0.18098    |   0.0 |  0.14
Comm    | 0.21225    | 0.21225    | 0.21225    |   0.0 |  0.16
Output  | 0.00028668 | 0.00028668 | 0.00028668 |   0.0 |  0.00
Modify  | 1.3152     | 1.3152     | 1.3152     |   0.0 |  0.98
Other   |            | 0.1589     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6716.00 ave        6716 max        6716 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:      282348.0 ave      282348 max      282348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282348
Ave neighs/atom = 35.293500
Neighbor list builds = 3
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 = 313.059954866074, Press = 0.872367788443851
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -24409.884   -24409.884   -24742.533   -24742.533    321.72586    321.72586    287857.95    287857.95    101.81646    101.81646 
   22000   -24423.391   -24423.391   -24747.147   -24747.147    313.12554    313.12554    287868.23    287868.23    38.599742    38.599742 
Loop time of 131.215 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.658 ns/day, 36.449 hours/ns, 7.621 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    | 129.38     | 129.38     | 129.38     |   0.0 | 98.60
Neigh   | 0.17757    | 0.17757    | 0.17757    |   0.0 |  0.14
Comm    | 0.21004    | 0.21004    | 0.21004    |   0.0 |  0.16
Output  | 0.00023815 | 0.00023815 | 0.00023815 |   0.0 |  0.00
Modify  | 1.2949     | 1.2949     | 1.2949     |   0.0 |  0.99
Other   |            | 0.1564     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      282226.0 ave      282226 max      282226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282226
Ave neighs/atom = 35.278250
Neighbor list builds = 3
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
287883.83642066

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0