# 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 = 0.008 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

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

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_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   -24733.044   -24733.044   -25077.505   -25077.505       333.15       333.15    285074.73    285074.73    1290.6243    1290.6243 
    1000   -24360.066   -24360.066   -24723.481   -24723.481    351.48197    351.48197    288233.98    288233.98   -641.81889   -641.81889 
Loop time of 133.308 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.648 ns/day, 37.030 hours/ns, 7.501 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    | 131.57     | 131.57     | 131.57     |   0.0 | 98.70
Neigh   | 0.060108   | 0.060108   | 0.060108   |   0.0 |  0.05
Comm    | 0.21012    | 0.21012    | 0.21012    |   0.0 |  0.16
Output  | 0.00027308 | 0.00027308 | 0.00027308 |   0.0 |  0.00
Modify  | 1.3075     | 1.3075     | 1.3075     |   0.0 |  0.98
Other   |            | 0.1606     |            |       |  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:      282384.0 ave      282384 max      282384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282384
Ave neighs/atom = 35.298000
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   -24360.066   -24360.066   -24723.481   -24723.481    351.48197    351.48197    288233.98    288233.98   -641.81889   -641.81889 
    2000   -24373.987   -24373.987    -24706.36    -24706.36    321.45976    321.45976    288003.98    288003.98    156.79017    156.79017 
Loop time of 133.685 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.646 ns/day, 37.135 hours/ns, 7.480 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    | 131.85     | 131.85     | 131.85     |   0.0 | 98.63
Neigh   | 0.18094    | 0.18094    | 0.18094    |   0.0 |  0.14
Comm    | 0.21102    | 0.21102    | 0.21102    |   0.0 |  0.16
Output  | 0.00026164 | 0.00026164 | 0.00026164 |   0.0 |  0.00
Modify  | 1.282      | 1.282      | 1.282      |   0.0 |  0.96
Other   |            | 0.1573     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6714.00 ave        6714 max        6714 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:      282566.0 ave      282566 max      282566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282566
Ave neighs/atom = 35.320750
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   -24373.987   -24373.987    -24706.36    -24706.36    321.45976    321.45976    288003.98    288003.98    156.79017    156.79017 
    3000   -24364.718   -24364.718   -24716.125   -24716.125    339.86833    339.86833    288115.45    288115.45   -280.20772   -280.20772 
Loop time of 133.84 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.646 ns/day, 37.178 hours/ns, 7.472 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 | 98.63
Neigh   | 0.18068    | 0.18068    | 0.18068    |   0.0 |  0.13
Comm    | 0.21097    | 0.21097    | 0.21097    |   0.0 |  0.16
Output  | 0.00026239 | 0.00026239 | 0.00026239 |   0.0 |  0.00
Modify  | 1.2815     | 1.2815     | 1.2815     |   0.0 |  0.96
Other   |            | 0.1585     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6719.00 ave        6719 max        6719 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:      282774.0 ave      282774 max      282774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282774
Ave neighs/atom = 35.346750
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   -24364.718   -24364.718   -24716.125   -24716.125    339.86833    339.86833    288115.45    288115.45   -280.20772   -280.20772 
    4000   -24353.056   -24353.056   -24718.432   -24718.432    353.37768    353.37768    288455.87    288455.87   -110.97347   -110.97347 
Loop time of 133.692 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.646 ns/day, 37.137 hours/ns, 7.480 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    | 131.86     | 131.86     | 131.86     |   0.0 | 98.63
Neigh   | 0.18104    | 0.18104    | 0.18104    |   0.0 |  0.14
Comm    | 0.2119     | 0.2119     | 0.2119     |   0.0 |  0.16
Output  | 0.00026118 | 0.00026118 | 0.00026118 |   0.0 |  0.00
Modify  | 1.2825     | 1.2825     | 1.2825     |   0.0 |  0.96
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:        6708.00 ave        6708 max        6708 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:      283876.0 ave      283876 max      283876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283876
Ave neighs/atom = 35.484500
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   -24353.056   -24353.056   -24718.432   -24718.432    353.37768    353.37768    288455.87    288455.87   -110.97347   -110.97347 
    5000   -24384.485   -24384.485   -24718.684   -24718.684    323.22439    323.22439    288008.71    288008.71    59.043054    59.043054 
Loop time of 133.524 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.647 ns/day, 37.090 hours/ns, 7.489 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    | 131.69     | 131.69     | 131.69     |   0.0 | 98.63
Neigh   | 0.18055    | 0.18055    | 0.18055    |   0.0 |  0.14
Comm    | 0.20972    | 0.20972    | 0.20972    |   0.0 |  0.16
Output  | 0.00027068 | 0.00027068 | 0.00027068 |   0.0 |  0.00
Modify  | 1.2849     | 1.2849     | 1.2849     |   0.0 |  0.96
Other   |            | 0.1582     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6712.00 ave        6712 max        6712 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:      282764.0 ave      282764 max      282764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282764
Ave neighs/atom = 35.345500
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 = 328.550388391577, Press = 113.579325961845
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   -24384.485   -24384.485   -24718.684   -24718.684    323.22439    323.22439    288008.71    288008.71    59.043054    59.043054 
    6000   -24374.743   -24374.743   -24712.224   -24712.224    326.39916    326.39916    287795.23    287795.23    205.26848    205.26848 
Loop time of 133.645 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.646 ns/day, 37.124 hours/ns, 7.483 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    | 131.78     | 131.78     | 131.78     |   0.0 | 98.61
Neigh   | 0.18091    | 0.18091    | 0.18091    |   0.0 |  0.14
Comm    | 0.21193    | 0.21193    | 0.21193    |   0.0 |  0.16
Output  | 0.00022457 | 0.00022457 | 0.00022457 |   0.0 |  0.00
Modify  | 1.312      | 1.312      | 1.312      |   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:        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:      282502.0 ave      282502 max      282502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282502
Ave neighs/atom = 35.312750
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 = 331.754068865619, Press = 11.0125878490065
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   -24374.743   -24374.743   -24712.224   -24712.224    326.39916    326.39916    287795.23    287795.23    205.26848    205.26848 
    7000   -24379.667   -24379.667   -24719.908   -24719.908    329.06779    329.06779    288008.96    288008.96    87.700646    87.700646 
Loop time of 133.62 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.647 ns/day, 37.117 hours/ns, 7.484 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    | 131.75     | 131.75     | 131.75     |   0.0 | 98.60
Neigh   | 0.1804     | 0.1804     | 0.1804     |   0.0 |  0.14
Comm    | 0.21145    | 0.21145    | 0.21145    |   0.0 |  0.16
Output  | 0.00022434 | 0.00022434 | 0.00022434 |   0.0 |  0.00
Modify  | 1.3151     | 1.3151     | 1.3151     |   0.0 |  0.98
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:        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:      282880.0 ave      282880 max      282880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282880
Ave neighs/atom = 35.360000
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 = 332.880758094605, Press = -4.08971988305567
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   -24379.667   -24379.667   -24719.908   -24719.908    329.06779    329.06779    288008.96    288008.96    87.700646    87.700646 
    8000    -24375.88    -24375.88   -24725.045   -24725.045    337.70026    337.70026     288408.8     288408.8   -390.09988   -390.09988 
Loop time of 133.582 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.647 ns/day, 37.106 hours/ns, 7.486 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    | 131.72     | 131.72     | 131.72     |   0.0 | 98.60
Neigh   | 0.18043    | 0.18043    | 0.18043    |   0.0 |  0.14
Comm    | 0.21221    | 0.21221    | 0.21221    |   0.0 |  0.16
Output  | 0.00023102 | 0.00023102 | 0.00023102 |   0.0 |  0.00
Modify  | 1.3128     | 1.3128     | 1.3128     |   0.0 |  0.98
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:        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:      282174.0 ave      282174 max      282174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282174
Ave neighs/atom = 35.271750
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 = 333.03343468818, Press = -0.370641950417819
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    -24375.88    -24375.88   -24725.045   -24725.045    337.70026    337.70026     288408.8     288408.8   -390.09988   -390.09988 
    9000   -24375.109   -24375.109   -24715.421   -24715.421    329.13776    329.13776    288276.41    288276.41   -326.09978   -326.09978 
Loop time of 133.529 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.647 ns/day, 37.091 hours/ns, 7.489 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    | 131.66     | 131.66     | 131.66     |   0.0 | 98.60
Neigh   | 0.18053    | 0.18053    | 0.18053    |   0.0 |  0.14
Comm    | 0.21278    | 0.21278    | 0.21278    |   0.0 |  0.16
Output  | 0.0002235  | 0.0002235  | 0.0002235  |   0.0 |  0.00
Modify  | 1.3142     | 1.3142     | 1.3142     |   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:        6696.00 ave        6696 max        6696 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:      282322.0 ave      282322 max      282322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282322
Ave neighs/atom = 35.290250
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 = 332.857724547011, Press = 2.8427373443798
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   -24375.109   -24375.109   -24715.421   -24715.421    329.13776    329.13776    288276.41    288276.41   -326.09978   -326.09978 
   10000   -24375.635   -24375.635   -24716.985   -24716.985    330.14115    330.14115    288116.44    288116.44   -48.579683   -48.579683 
Loop time of 133.579 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.647 ns/day, 37.105 hours/ns, 7.486 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    | 131.71     | 131.71     | 131.71     |   0.0 | 98.60
Neigh   | 0.18078    | 0.18078    | 0.18078    |   0.0 |  0.14
Comm    | 0.21089    | 0.21089    | 0.21089    |   0.0 |  0.16
Output  | 0.0002298  | 0.0002298  | 0.0002298  |   0.0 |  0.00
Modify  | 1.3142     | 1.3142     | 1.3142     |   0.0 |  0.98
Other   |            | 0.1582     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6720.00 ave        6720 max        6720 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:      283178.0 ave      283178 max      283178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283178
Ave neighs/atom = 35.397250
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 = 333.144864127272, Press = 3.2157891440995
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   -24375.635   -24375.635   -24716.985   -24716.985    330.14115    330.14115    288116.44    288116.44   -48.579683   -48.579683 
   11000   -24374.864   -24374.864    -24723.78    -24723.78    337.45803    337.45803    287834.36    287834.36    295.50288    295.50288 
Loop time of 133.631 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.647 ns/day, 37.120 hours/ns, 7.483 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    | 131.77     | 131.77     | 131.77     |   0.0 | 98.61
Neigh   | 0.18096    | 0.18096    | 0.18096    |   0.0 |  0.14
Comm    | 0.2117     | 0.2117     | 0.2117     |   0.0 |  0.16
Output  | 0.00022469 | 0.00022469 | 0.00022469 |   0.0 |  0.00
Modify  | 1.3113     | 1.3113     | 1.3113     |   0.0 |  0.98
Other   |            | 0.1592     |            |       |  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:      283202.0 ave      283202 max      283202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283202
Ave neighs/atom = 35.400250
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 = 333.108284476076, Press = 2.06868818481285
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   -24374.864   -24374.864    -24723.78    -24723.78    337.45803    337.45803    287834.36    287834.36    295.50288    295.50288 
   12000   -24369.959   -24369.959   -24720.207   -24720.207    338.74742    338.74742    288169.34    288169.34    42.048156    42.048156 
Loop time of 133.536 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.647 ns/day, 37.093 hours/ns, 7.489 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    | 131.67     | 131.67     | 131.67     |   0.0 | 98.60
Neigh   | 0.18037    | 0.18037    | 0.18037    |   0.0 |  0.14
Comm    | 0.212      | 0.212      | 0.212      |   0.0 |  0.16
Output  | 0.00022584 | 0.00022584 | 0.00022584 |   0.0 |  0.00
Modify  | 1.3134     | 1.3134     | 1.3134     |   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:        6714.00 ave        6714 max        6714 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:      283258.0 ave      283258 max      283258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283258
Ave neighs/atom = 35.407250
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 = 332.940742908473, Press = 0.123412233667056
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   -24369.959   -24369.959   -24720.207   -24720.207    338.74742    338.74742    288169.34    288169.34    42.048156    42.048156 
   13000   -24376.813   -24376.813   -24722.107   -24722.107    333.95563    333.95563    288195.85    288195.85   -148.15724   -148.15724 
Loop time of 133.539 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.647 ns/day, 37.094 hours/ns, 7.488 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    | 131.67     | 131.67     | 131.67     |   0.0 | 98.60
Neigh   | 0.18062    | 0.18062    | 0.18062    |   0.0 |  0.14
Comm    | 0.21247    | 0.21247    | 0.21247    |   0.0 |  0.16
Output  | 0.00027615 | 0.00027615 | 0.00027615 |   0.0 |  0.00
Modify  | 1.3129     | 1.3129     | 1.3129     |   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:        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:      282980.0 ave      282980 max      282980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282980
Ave neighs/atom = 35.372500
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 = 332.90836602674, Press = 0.331421211200914
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   -24376.813   -24376.813   -24722.107   -24722.107    333.95563    333.95563    288195.85    288195.85   -148.15724   -148.15724 
   14000   -24368.598   -24368.598   -24715.112   -24715.112    335.13523    335.13523    288158.25    288158.25   -46.892873   -46.892873 
Loop time of 133.649 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.646 ns/day, 37.125 hours/ns, 7.482 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    | 131.72     | 131.72     | 131.72     |   0.0 | 98.56
Neigh   | 0.24073    | 0.24073    | 0.24073    |   0.0 |  0.18
Comm    | 0.21325    | 0.21325    | 0.21325    |   0.0 |  0.16
Output  | 0.00022632 | 0.00022632 | 0.00022632 |   0.0 |  0.00
Modify  | 1.3151     | 1.3151     | 1.3151     |   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:        6714.00 ave        6714 max        6714 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:      282934.0 ave      282934 max      282934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282934
Ave neighs/atom = 35.366750
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.869735997549, Press = 1.32393951963903
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   -24368.598   -24368.598   -24715.112   -24715.112    335.13523    335.13523    288158.25    288158.25   -46.892873   -46.892873 
   15000   -24381.192   -24381.192   -24722.994   -24722.994    330.57895    330.57895    287956.78    287956.78     86.89787     86.89787 
Loop time of 133.625 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.647 ns/day, 37.118 hours/ns, 7.484 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    | 131.76     | 131.76     | 131.76     |   0.0 | 98.60
Neigh   | 0.18069    | 0.18069    | 0.18069    |   0.0 |  0.14
Comm    | 0.21218    | 0.21218    | 0.21218    |   0.0 |  0.16
Output  | 0.00022866 | 0.00022866 | 0.00022866 |   0.0 |  0.00
Modify  | 1.3153     | 1.3153     | 1.3153     |   0.0 |  0.98
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:        6723.00 ave        6723 max        6723 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:      282844.0 ave      282844 max      282844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282844
Ave neighs/atom = 35.355500
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 = 332.949558452939, Press = 1.85410373523729
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   -24381.192   -24381.192   -24722.994   -24722.994    330.57895    330.57895    287956.78    287956.78     86.89787     86.89787 
   16000   -24373.198   -24373.198   -24714.625   -24714.625    330.21525    330.21525    287681.99    287681.99    470.38442    470.38442 
Loop time of 133.555 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.647 ns/day, 37.099 hours/ns, 7.488 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    | 131.69     | 131.69     | 131.69     |   0.0 | 98.60
Neigh   | 0.18055    | 0.18055    | 0.18055    |   0.0 |  0.14
Comm    | 0.21148    | 0.21148    | 0.21148    |   0.0 |  0.16
Output  | 0.00022411 | 0.00022411 | 0.00022411 |   0.0 |  0.00
Modify  | 1.3136     | 1.3136     | 1.3136     |   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:        6709.00 ave        6709 max        6709 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:      282720.0 ave      282720 max      282720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282720
Ave neighs/atom = 35.340000
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 = 332.860649824632, Press = 1.3707206037665
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   -24373.198   -24373.198   -24714.625   -24714.625    330.21525    330.21525    287681.99    287681.99    470.38442    470.38442 
   17000   -24368.705   -24368.705   -24714.586   -24714.586    334.52339    334.52339    287873.52    287873.52    246.83384    246.83384 
Loop time of 133.547 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.647 ns/day, 37.096 hours/ns, 7.488 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    | 131.68     | 131.68     | 131.68     |   0.0 | 98.60
Neigh   | 0.18042    | 0.18042    | 0.18042    |   0.0 |  0.14
Comm    | 0.21084    | 0.21084    | 0.21084    |   0.0 |  0.16
Output  | 0.00022489 | 0.00022489 | 0.00022489 |   0.0 |  0.00
Modify  | 1.3155     | 1.3155     | 1.3155     |   0.0 |  0.99
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:      283292.0 ave      283292 max      283292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283292
Ave neighs/atom = 35.411500
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 = 332.757041118038, Press = -0.477150222598538
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   -24368.705   -24368.705   -24714.586   -24714.586    334.52339    334.52339    287873.52    287873.52    246.83384    246.83384 
   18000   -24369.977   -24369.977   -24713.444   -24713.444    332.18873    332.18873     288326.5     288326.5   -331.53041   -331.53041 
Loop time of 133.63 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.647 ns/day, 37.119 hours/ns, 7.483 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    | 131.76     | 131.76     | 131.76     |   0.0 | 98.60
Neigh   | 0.18074    | 0.18074    | 0.18074    |   0.0 |  0.14
Comm    | 0.21034    | 0.21034    | 0.21034    |   0.0 |  0.16
Output  | 0.00022469 | 0.00022469 | 0.00022469 |   0.0 |  0.00
Modify  | 1.3161     | 1.3161     | 1.3161     |   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:        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:      282536.0 ave      282536 max      282536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282536
Ave neighs/atom = 35.317000
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 = 332.787349554623, Press = 0.20761828941577
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   -24369.977   -24369.977   -24713.444   -24713.444    332.18873    332.18873     288326.5     288326.5   -331.53041   -331.53041 
   19000   -24376.121   -24376.121     -24716.6     -24716.6    329.29883    329.29883    288085.84    288085.84   -21.912693   -21.912693 
Loop time of 133.499 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.647 ns/day, 37.083 hours/ns, 7.491 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    | 131.63     | 131.63     | 131.63     |   0.0 | 98.60
Neigh   | 0.18046    | 0.18046    | 0.18046    |   0.0 |  0.14
Comm    | 0.21083    | 0.21083    | 0.21083    |   0.0 |  0.16
Output  | 0.00022693 | 0.00022693 | 0.00022693 |   0.0 |  0.00
Modify  | 1.3157     | 1.3157     | 1.3157     |   0.0 |  0.99
Other   |            | 0.1592     |            |       |  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:      282570.0 ave      282570 max      282570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282570
Ave neighs/atom = 35.321250
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 = 332.939458389767, Press = 0.726327050751285
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   -24376.121   -24376.121     -24716.6     -24716.6    329.29883    329.29883    288085.84    288085.84   -21.912693   -21.912693 
   20000   -24380.293   -24380.293   -24726.755   -24726.755    335.08494    335.08494    287977.36    287977.36    98.415891    98.415891 
Loop time of 133.536 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.647 ns/day, 37.093 hours/ns, 7.489 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    | 131.67     | 131.67     | 131.67     |   0.0 | 98.60
Neigh   | 0.18079    | 0.18079    | 0.18079    |   0.0 |  0.14
Comm    | 0.21116    | 0.21116    | 0.21116    |   0.0 |  0.16
Output  | 0.0002232  | 0.0002232  | 0.0002232  |   0.0 |  0.00
Modify  | 1.3145     | 1.3145     | 1.3145     |   0.0 |  0.98
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:        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:      282358.0 ave      282358 max      282358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282358
Ave neighs/atom = 35.294750
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 = 333.019094932838, Press = 0.774640812017063
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   -24380.293   -24380.293   -24726.755   -24726.755    335.08494    335.08494    287977.36    287977.36    98.415891    98.415891 
   21000   -24367.129   -24367.129   -24714.236   -24714.236    335.70917    335.70917    287918.68    287918.68    258.46153    258.46153 
Loop time of 133.446 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.647 ns/day, 37.068 hours/ns, 7.494 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    | 131.58     | 131.58     | 131.58     |   0.0 | 98.60
Neigh   | 0.18077    | 0.18077    | 0.18077    |   0.0 |  0.14
Comm    | 0.21107    | 0.21107    | 0.21107    |   0.0 |  0.16
Output  | 0.00027882 | 0.00027882 | 0.00027882 |   0.0 |  0.00
Modify  | 1.3149     | 1.3149     | 1.3149     |   0.0 |  0.99
Other   |            | 0.1596     |            |       |  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:      282742.0 ave      282742 max      282742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282742
Ave neighs/atom = 35.342750
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
288070.59083221

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0