# 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 5.430999547243119*${_u_distance}
variable latticeconst_converted equal 5.430999547243119*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43099954724312
Lattice spacing in x,y,z = 5.4309995 5.4309995 5.4309995
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 (54.309995 54.309995 54.309995)
  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 (54.309995 54.309995 54.309995)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si

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

kim interactions Si
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_HuangDongLiu_2018_Si__MO_050147023220_001
pair_coeff * * Si
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160191.437927777    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.437927777/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.437927777/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.437927777/(1*1*${_u_distance})
variable      V0_metal equal 160191.437927777/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160191.437927777*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160191.437927777 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_050147023220_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 = 16 16 16
  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) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36757.576   -36757.576       -37040       -37040       273.15       273.15    160191.44    160191.44    1883.1397    1883.1397 
    1000   -36448.921   -36448.921   -36745.609   -36745.609    286.94564    286.94564    161594.56    161594.56   -115.87081   -115.87081 
Loop time of 86.0965 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.004 ns/day, 23.916 hours/ns, 11.615 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.337     | 85.337     | 85.337     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078848   | 0.078848   | 0.078848   |   0.0 |  0.09
Output  | 0.000368   | 0.000368   | 0.000368   |   0.0 |  0.00
Modify  | 0.58195    | 0.58195    | 0.58195    |   0.0 |  0.68
Other   |            | 0.09838    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      560000.0 ave      560000 max      560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 70.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  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) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36448.921   -36448.921   -36745.609   -36745.609    286.94564    286.94564    161594.56    161594.56   -115.87081   -115.87081 
    2000   -36480.833   -36480.833   -36760.942   -36760.942    270.91111    270.91111    161575.65    161575.65   -509.44107   -509.44107 
Loop time of 87.876 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.983 ns/day, 24.410 hours/ns, 11.380 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.136     | 87.136     | 87.136     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077829   | 0.077829   | 0.077829   |   0.0 |  0.09
Output  | 0.00016057 | 0.00016057 | 0.00016057 |   0.0 |  0.00
Modify  | 0.57049    | 0.57049    | 0.57049    |   0.0 |  0.65
Other   |            | 0.09199    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      580518.0 ave      580518 max      580518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580518
Ave neighs/atom = 72.564750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  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) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36480.833   -36480.833   -36760.942   -36760.942    270.91111    270.91111    161575.65    161575.65   -509.44107   -509.44107 
    3000   -36465.788   -36465.788     -36759.1     -36759.1    283.68043    283.68043    161556.83    161556.83   -170.84821   -170.84821 
Loop time of 87.7691 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.984 ns/day, 24.380 hours/ns, 11.394 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.027     | 87.027     | 87.027     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07741    | 0.07741    | 0.07741    |   0.0 |  0.09
Output  | 0.00027913 | 0.00027913 | 0.00027913 |   0.0 |  0.00
Modify  | 0.57076    | 0.57076    | 0.57076    |   0.0 |  0.65
Other   |            | 0.09328    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8600.00 ave        8600 max        8600 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:      580834.0 ave      580834 max      580834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580834
Ave neighs/atom = 72.604250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  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) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36465.788   -36465.788     -36759.1     -36759.1    283.68043    283.68043    161556.83    161556.83   -170.84821   -170.84821 
    4000   -36469.109   -36469.109   -36761.506   -36761.506    282.79608    282.79608    161501.53    161501.53    170.25871    170.25871 
Loop time of 87.4803 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.988 ns/day, 24.300 hours/ns, 11.431 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.738     | 86.738     | 86.738     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077413   | 0.077413   | 0.077413   |   0.0 |  0.09
Output  | 0.00016051 | 0.00016051 | 0.00016051 |   0.0 |  0.00
Modify  | 0.57087    | 0.57087    | 0.57087    |   0.0 |  0.65
Other   |            | 0.09402    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      580144.0 ave      580144 max      580144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580144
Ave neighs/atom = 72.518000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  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) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36469.109   -36469.109   -36761.506   -36761.506    282.79608    282.79608    161501.53    161501.53    170.25871    170.25871 
    5000   -36472.482   -36472.482   -36763.795   -36763.795    281.74801    281.74801    161523.74    161523.74   -48.661012   -48.661012 
Loop time of 87.3609 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.989 ns/day, 24.267 hours/ns, 11.447 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    | 86.624     | 86.624     | 86.624     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077123   | 0.077123   | 0.077123   |   0.0 |  0.09
Output  | 0.00013279 | 0.00013279 | 0.00013279 |   0.0 |  0.00
Modify  | 0.56809    | 0.56809    | 0.56809    |   0.0 |  0.65
Other   |            | 0.09133    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      579902.0 ave      579902 max      579902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579902
Ave neighs/atom = 72.487750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 274.725599267501, Press = 124.201094397718
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 = 16 16 16
  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) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36472.482   -36472.482   -36763.795   -36763.795    281.74801    281.74801    161523.74    161523.74   -48.661012   -48.661012 
    6000   -36467.927   -36467.927   -36743.618   -36743.618    266.63835    266.63835    161662.05    161662.05   -550.13797   -550.13797 
Loop time of 86.9941 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.993 ns/day, 24.165 hours/ns, 11.495 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    | 86.259     | 86.259     | 86.259     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075522   | 0.075522   | 0.075522   |   0.0 |  0.09
Output  | 0.0001409  | 0.0001409  | 0.0001409  |   0.0 |  0.00
Modify  | 0.57317    | 0.57317    | 0.57317    |   0.0 |  0.66
Other   |            | 0.08656    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      579950.0 ave      579950 max      579950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579950
Ave neighs/atom = 72.493750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.991082129632, Press = 7.18723176341767
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 = 16 16 16
  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) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36467.927   -36467.927   -36743.618   -36743.618    266.63835    266.63835    161662.05    161662.05   -550.13797   -550.13797 
    7000   -36472.863   -36472.863   -36756.471   -36756.471    274.29534    274.29534    161573.96    161573.96   -242.31138   -242.31138 
Loop time of 86.6971 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.997 ns/day, 24.083 hours/ns, 11.534 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    | 85.974     | 85.974     | 85.974     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074177   | 0.074177   | 0.074177   |   0.0 |  0.09
Output  | 8.6917e-05 | 8.6917e-05 | 8.6917e-05 |   0.0 |  0.00
Modify  | 0.56572    | 0.56572    | 0.56572    |   0.0 |  0.65
Other   |            | 0.08263    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8600.00 ave        8600 max        8600 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:      580704.0 ave      580704 max      580704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580704
Ave neighs/atom = 72.588000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.145530179819, Press = -10.581068038864
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 = 16 16 16
  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) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36472.863   -36472.863   -36756.471   -36756.471    274.29534    274.29534    161573.96    161573.96   -242.31138   -242.31138 
    8000   -36465.257   -36465.257   -36756.182   -36756.182    281.37209    281.37209     161422.1     161422.1    755.66553    755.66553 
Loop time of 86.7372 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.996 ns/day, 24.094 hours/ns, 11.529 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    | 86.014     | 86.014     | 86.014     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074196   | 0.074196   | 0.074196   |   0.0 |  0.09
Output  | 0.00012771 | 0.00012771 | 0.00012771 |   0.0 |  0.00
Modify  | 0.56608    | 0.56608    | 0.56608    |   0.0 |  0.65
Other   |            | 0.08288    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 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:      580464.0 ave      580464 max      580464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580464
Ave neighs/atom = 72.558000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.109451327676, Press = 0.532941410003172
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 = 16 16 16
  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) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36465.257   -36465.257   -36756.182   -36756.182    281.37209    281.37209     161422.1     161422.1    755.66553    755.66553 
    9000   -36474.981   -36474.981   -36754.522   -36754.522    270.36163    270.36163    161520.52    161520.52   -10.138585   -10.138585 
Loop time of 86.6832 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.997 ns/day, 24.079 hours/ns, 11.536 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    | 85.959     | 85.959     | 85.959     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074307   | 0.074307   | 0.074307   |   0.0 |  0.09
Output  | 0.00012702 | 0.00012702 | 0.00012702 |   0.0 |  0.00
Modify  | 0.56665    | 0.56665    | 0.56665    |   0.0 |  0.65
Other   |            | 0.08307    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 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:      580654.0 ave      580654 max      580654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580654
Ave neighs/atom = 72.581750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.11872951787, Press = 4.10171187404497
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 = 16 16 16
  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) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36474.981   -36474.981   -36754.522   -36754.522    270.36163    270.36163    161520.52    161520.52   -10.138585   -10.138585 
   10000   -36470.049   -36470.049   -36742.342   -36742.342    263.35228    263.35228    161595.39    161595.39    -234.3158    -234.3158 
Loop time of 86.7701 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.996 ns/day, 24.103 hours/ns, 11.525 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    | 86.046     | 86.046     | 86.046     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074439   | 0.074439   | 0.074439   |   0.0 |  0.09
Output  | 8.6479e-05 | 8.6479e-05 | 8.6479e-05 |   0.0 |  0.00
Modify  | 0.56696    | 0.56696    | 0.56696    |   0.0 |  0.65
Other   |            | 0.08295    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 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:      581266.0 ave      581266 max      581266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581266
Ave neighs/atom = 72.658250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.156060853586, Press = 0.986941360757358
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 = 16 16 16
  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) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36470.049   -36470.049   -36742.342   -36742.342    263.35228    263.35228    161595.39    161595.39    -234.3158    -234.3158 
   11000   -36463.137   -36463.137   -36744.504   -36744.504    272.12755    272.12755    161572.06    161572.06   -96.251874   -96.251874 
Loop time of 86.8452 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.995 ns/day, 24.124 hours/ns, 11.515 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    | 86.121     | 86.121     | 86.121     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074363   | 0.074363   | 0.074363   |   0.0 |  0.09
Output  | 0.00012641 | 0.00012641 | 0.00012641 |   0.0 |  0.00
Modify  | 0.56686    | 0.56686    | 0.56686    |   0.0 |  0.65
Other   |            | 0.0833     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8600.00 ave        8600 max        8600 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:      581696.0 ave      581696 max      581696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581696
Ave neighs/atom = 72.712000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.216896095943, Press = -0.374467550937528
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 = 16 16 16
  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) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36463.137   -36463.137   -36744.504   -36744.504    272.12755    272.12755    161572.06    161572.06   -96.251874   -96.251874 
   12000    -36470.47    -36470.47   -36752.739   -36752.739     273.0007     273.0007    161389.49    161389.49    945.24812    945.24812 
Loop time of 86.8533 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.995 ns/day, 24.126 hours/ns, 11.514 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    | 86.128     | 86.128     | 86.128     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074707   | 0.074707   | 0.074707   |   0.0 |  0.09
Output  | 0.00012691 | 0.00012691 | 0.00012691 |   0.0 |  0.00
Modify  | 0.56689    | 0.56689    | 0.56689    |   0.0 |  0.65
Other   |            | 0.0834     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      581912.0 ave      581912 max      581912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581912
Ave neighs/atom = 72.739000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.307627282454, Press = 0.607430018041217
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 = 16 16 16
  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) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -36470.47    -36470.47   -36752.739   -36752.739     273.0007     273.0007    161389.49    161389.49    945.24812    945.24812 
   13000   -36471.274   -36471.274   -36753.086   -36753.086     272.5587     272.5587    161496.32    161496.32    207.55013    207.55013 
Loop time of 86.7932 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.995 ns/day, 24.109 hours/ns, 11.522 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    | 86.069     | 86.069     | 86.069     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074265   | 0.074265   | 0.074265   |   0.0 |  0.09
Output  | 0.00012625 | 0.00012625 | 0.00012625 |   0.0 |  0.00
Modify  | 0.56698    | 0.56698    | 0.56698    |   0.0 |  0.65
Other   |            | 0.08315    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      581638.0 ave      581638 max      581638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581638
Ave neighs/atom = 72.704750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.360505548088, Press = 4.23022920408256
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 = 16 16 16
  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) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36471.274   -36471.274   -36753.086   -36753.086     272.5587     272.5587    161496.32    161496.32    207.55013    207.55013 
   14000   -36469.892   -36469.892    -36750.08    -36750.08    270.98759    270.98759    161646.17    161646.17   -602.43218   -602.43218 
Loop time of 86.7654 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.996 ns/day, 24.102 hours/ns, 11.525 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    | 86.041     | 86.041     | 86.041     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074635   | 0.074635   | 0.074635   |   0.0 |  0.09
Output  | 9.9349e-05 | 9.9349e-05 | 9.9349e-05 |   0.0 |  0.00
Modify  | 0.56699    | 0.56699    | 0.56699    |   0.0 |  0.65
Other   |            | 0.08278    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8600.00 ave        8600 max        8600 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:      581772.0 ave      581772 max      581772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581772
Ave neighs/atom = 72.721500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.302100848628, Press = 0.808596456062211
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 = 16 16 16
  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) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36469.892   -36469.892    -36750.08    -36750.08    270.98759    270.98759    161646.17    161646.17   -602.43218   -602.43218 
   15000   -36470.162   -36470.162   -36749.968   -36749.968    270.61819    270.61819    161557.06    161557.06   -73.535478   -73.535478 
Loop time of 86.4363 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.000 ns/day, 24.010 hours/ns, 11.569 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    | 85.713     | 85.713     | 85.713     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074208   | 0.074208   | 0.074208   |   0.0 |  0.09
Output  | 0.00012559 | 0.00012559 | 0.00012559 |   0.0 |  0.00
Modify  | 0.56578    | 0.56578    | 0.56578    |   0.0 |  0.65
Other   |            | 0.08349    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      580860.0 ave      580860 max      580860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580860
Ave neighs/atom = 72.607500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.41561334402, Press = -0.718193867393154
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 = 16 16 16
  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) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36470.162   -36470.162   -36749.968   -36749.968    270.61819    270.61819    161557.06    161557.06   -73.535478   -73.535478 
   16000   -36465.897   -36465.897   -36749.058   -36749.058    273.86265    273.86265    161477.12    161477.12    476.29927    476.29927 
Loop time of 86.4734 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.999 ns/day, 24.020 hours/ns, 11.564 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    | 85.75      | 85.75      | 85.75      |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074384   | 0.074384   | 0.074384   |   0.0 |  0.09
Output  | 0.00012593 | 0.00012593 | 0.00012593 |   0.0 |  0.00
Modify  | 0.56585    | 0.56585    | 0.56585    |   0.0 |  0.65
Other   |            | 0.08335    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      581192.0 ave      581192 max      581192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581192
Ave neighs/atom = 72.649000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.416356365466, Press = 0.253797074916009
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 = 16 16 16
  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) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36465.897   -36465.897   -36749.058   -36749.058    273.86265    273.86265    161477.12    161477.12    476.29927    476.29927 
   17000   -36474.873   -36474.873   -36760.477   -36760.477    276.22588    276.22588    161497.21    161497.21     140.1399     140.1399 
Loop time of 86.4741 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.999 ns/day, 24.021 hours/ns, 11.564 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    | 85.751     | 85.751     | 85.751     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074189   | 0.074189   | 0.074189   |   0.0 |  0.09
Output  | 0.0001253  | 0.0001253  | 0.0001253  |   0.0 |  0.00
Modify  | 0.56581    | 0.56581    | 0.56581    |   0.0 |  0.65
Other   |            | 0.08346    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      581364.0 ave      581364 max      581364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581364
Ave neighs/atom = 72.670500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.362325481073, Press = 1.62933706526274
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 = 16 16 16
  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) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36474.873   -36474.873   -36760.477   -36760.477    276.22588    276.22588    161497.21    161497.21     140.1399     140.1399 
   18000    -36469.83    -36469.83   -36751.993   -36751.993    272.89769    272.89769    161772.34    161772.34   -1393.0006   -1393.0006 
Loop time of 86.3933 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.000 ns/day, 23.998 hours/ns, 11.575 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    | 85.669     | 85.669     | 85.669     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074258   | 0.074258   | 0.074258   |   0.0 |  0.09
Output  | 8.7695e-05 | 8.7695e-05 | 8.7695e-05 |   0.0 |  0.00
Modify  | 0.56608    | 0.56608    | 0.56608    |   0.0 |  0.66
Other   |            | 0.0835     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      579894.0 ave      579894 max      579894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579894
Ave neighs/atom = 72.486750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.29899131109, Press = 1.28262549102721
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 = 16 16 16
  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) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -36469.83    -36469.83   -36751.993   -36751.993    272.89769    272.89769    161772.34    161772.34   -1393.0006   -1393.0006 
   19000   -36470.652   -36470.652   -36745.601   -36745.601    265.92003    265.92003    161603.13    161603.13   -299.03474   -299.03474 
Loop time of 86.371 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.000 ns/day, 23.992 hours/ns, 11.578 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    | 85.647     | 85.647     | 85.647     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073901   | 0.073901   | 0.073901   |   0.0 |  0.09
Output  | 0.00013547 | 0.00013547 | 0.00013547 |   0.0 |  0.00
Modify  | 0.56623    | 0.56623    | 0.56623    |   0.0 |  0.66
Other   |            | 0.08336    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8600.00 ave        8600 max        8600 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:      579438.0 ave      579438 max      579438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579438
Ave neighs/atom = 72.429750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.295243032957, Press = -0.868194067697733
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 = 16 16 16
  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) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36470.652   -36470.652   -36745.601   -36745.601    265.92003    265.92003    161603.13    161603.13   -299.03474   -299.03474 
   20000   -36469.378   -36469.378   -36754.302   -36754.302    275.56783    275.56783    161476.17    161476.17    395.38396    395.38396 
Loop time of 86.417 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.000 ns/day, 24.005 hours/ns, 11.572 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    | 85.693     | 85.693     | 85.693     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074147   | 0.074147   | 0.074147   |   0.0 |  0.09
Output  | 0.00012347 | 0.00012347 | 0.00012347 |   0.0 |  0.00
Modify  | 0.56582    | 0.56582    | 0.56582    |   0.0 |  0.65
Other   |            | 0.08346    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8597.00 ave        8597 max        8597 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:      581160.0 ave      581160 max      581160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581160
Ave neighs/atom = 72.645000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
161542.179426346

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0