# 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 5.430545687675476*${_u_distance}
variable latticeconst_converted equal 5.430545687675476*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43054568767548
Lattice spacing in x,y,z = 5.4305457 5.4305457 5.4305457
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 (54.305457 54.305457 54.305457)
  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 (54.305457 54.305457 54.305457)
  create_atoms CPU = 0.004 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_LenoskySadighAlonso_2000_Si__MO_533426548156_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 160151.280490546    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160151.280490546/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160151.280490546/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160151.280490546/(1*1*${_u_distance})
variable      V0_metal equal 160151.280490546/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160151.280490546*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160151.280490546 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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_533426548156_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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.677 | 4.677 | 4.677 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36592.615   -36592.615    -36854.36    -36854.36       253.15       253.15    160151.28    160151.28      1745.68      1745.68 
    1000    -36296.33    -36296.33    -36562.02    -36562.02    256.96522    256.96522     158966.6     158966.6   -200.62172   -200.62172 
Loop time of 163.505 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.528 ns/day, 45.418 hours/ns, 6.116 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    | 162.64     | 162.64     | 162.64     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066217   | 0.066217   | 0.066217   |   0.0 |  0.04
Output  | 0.00028314 | 0.00028314 | 0.00028314 |   0.0 |  0.00
Modify  | 0.71369    | 0.71369    | 0.71369    |   0.0 |  0.44
Other   |            | 0.08681    |            |       |  0.05

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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -36296.33    -36296.33    -36562.02    -36562.02    256.96522    256.96522     158966.6     158966.6   -200.62172   -200.62172 
    2000    -36328.05    -36328.05   -36581.898   -36581.898    245.51178    245.51178    158960.83    158960.83   -286.51285   -286.51285 
Loop time of 163.948 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.527 ns/day, 45.541 hours/ns, 6.100 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    | 163.1      | 163.1      | 163.1      |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065361   | 0.065361   | 0.065361   |   0.0 |  0.04
Output  | 0.0001809  | 0.0001809  | 0.0001809  |   0.0 |  0.00
Modify  | 0.70237    | 0.70237    | 0.70237    |   0.0 |  0.43
Other   |            | 0.08453    |            |       |  0.05

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:      381368.0 ave      381368 max      381368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381368
Ave neighs/atom = 47.671000
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -36328.05    -36328.05   -36581.898   -36581.898    245.51178    245.51178    158960.83    158960.83   -286.51285   -286.51285 
    3000   -36305.832   -36305.832   -36576.287   -36576.287    261.57479    261.57479    158929.86    158929.86   -51.137011   -51.137011 
Loop time of 157.635 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.548 ns/day, 43.788 hours/ns, 6.344 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    | 156.84     | 156.84     | 156.84     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062959   | 0.062959   | 0.062959   |   0.0 |  0.04
Output  | 0.00016354 | 0.00016354 | 0.00016354 |   0.0 |  0.00
Modify  | 0.65858    | 0.65858    | 0.65858    |   0.0 |  0.42
Other   |            | 0.07787    |            |       |  0.05

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:      380762.0 ave      380762 max      380762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 380762
Ave neighs/atom = 47.595250
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36305.832   -36305.832   -36576.287   -36576.287    261.57479    261.57479    158929.86    158929.86   -51.137011   -51.137011 
    4000   -36322.225   -36322.225   -36579.716   -36579.716    249.03568    249.03568     159075.9     159075.9   -485.00503   -485.00503 
Loop time of 165.634 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.522 ns/day, 46.009 hours/ns, 6.037 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    | 164.78     | 164.78     | 164.78     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065775   | 0.065775   | 0.065775   |   0.0 |  0.04
Output  | 0.00018182 | 0.00018182 | 0.00018182 |   0.0 |  0.00
Modify  | 0.70809    | 0.70809    | 0.70809    |   0.0 |  0.43
Other   |            | 0.0849     |            |       |  0.05

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:      381384.0 ave      381384 max      381384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381384
Ave neighs/atom = 47.673000
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36322.225   -36322.225   -36579.716   -36579.716    249.03568    249.03568     159075.9     159075.9   -485.00503   -485.00503 
    5000   -36312.065   -36312.065   -36574.215   -36574.215    253.54231    253.54231    158862.44    158862.44     255.8859     255.8859 
Loop time of 162.976 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.530 ns/day, 45.271 hours/ns, 6.136 timesteps/s
98.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 162.11     | 162.11     | 162.11     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066133   | 0.066133   | 0.066133   |   0.0 |  0.04
Output  | 0.00013862 | 0.00013862 | 0.00013862 |   0.0 |  0.00
Modify  | 0.70483    | 0.70483    | 0.70483    |   0.0 |  0.43
Other   |            | 0.09695    |            |       |  0.06

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:      379920.0 ave      379920 max      379920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 379920
Ave neighs/atom = 47.490000
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 = 255.826466591571, Press = 109.909801765665
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36312.065   -36312.065   -36574.215   -36574.215    253.54231    253.54231    158862.44    158862.44     255.8859     255.8859 
    6000   -36316.909   -36316.909   -36582.302   -36582.302    256.67848    256.67848    158721.56    158721.56    1161.9454    1161.9454 
Loop time of 180.63 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.478 ns/day, 50.175 hours/ns, 5.536 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    | 179.63     | 179.63     | 179.63     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076744   | 0.076744   | 0.076744   |   0.0 |  0.04
Output  | 0.00014444 | 0.00014444 | 0.00014444 |   0.0 |  0.00
Modify  | 0.80894    | 0.80894    | 0.80894    |   0.0 |  0.45
Other   |            | 0.1128     |            |       |  0.06

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:      381106.0 ave      381106 max      381106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381106
Ave neighs/atom = 47.638250
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 = 252.900930681169, Press = 3.07899996014959
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36316.909   -36316.909   -36582.302   -36582.302    256.67848    256.67848    158721.56    158721.56    1161.9454    1161.9454 
    7000    -36315.93    -36315.93   -36576.694   -36576.694    252.20068    252.20068    158950.79    158950.79   -146.88021   -146.88021 
Loop time of 216.872 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.398 ns/day, 60.242 hours/ns, 4.611 timesteps/s
96.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 215.64     | 215.64     | 215.64     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11668    | 0.11668    | 0.11668    |   0.0 |  0.05
Output  | 0.0002103  | 0.0002103  | 0.0002103  |   0.0 |  0.00
Modify  | 0.97908    | 0.97908    | 0.97908    |   0.0 |  0.45
Other   |            | 0.132      |            |       |  0.06

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:      381374.0 ave      381374 max      381374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381374
Ave neighs/atom = 47.671750
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 = 253.267159834024, Press = -5.38240218654737
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -36315.93    -36315.93   -36576.694   -36576.694    252.20068    252.20068    158950.79    158950.79   -146.88021   -146.88021 
    8000    -36313.38    -36313.38   -36578.461   -36578.461    256.37642    256.37642    159038.36    159038.36   -393.99773   -393.99773 
Loop time of 253.315 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.341 ns/day, 70.365 hours/ns, 3.948 timesteps/s
94.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 251.95     | 251.95     | 251.95     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10419    | 0.10419    | 0.10419    |   0.0 |  0.04
Output  | 0.00024196 | 0.00024196 | 0.00024196 |   0.0 |  0.00
Modify  | 1.0944     | 1.0944     | 1.0944     |   0.0 |  0.43
Other   |            | 0.169      |            |       |  0.07

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:      381018.0 ave      381018 max      381018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381018
Ave neighs/atom = 47.627250
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 = 253.08136329576, Press = 4.47342357631744
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -36313.38    -36313.38   -36578.461   -36578.461    256.37642    256.37642    159038.36    159038.36   -393.99773   -393.99773 
    9000    -36318.17    -36318.17   -36577.763   -36577.763    251.06874    251.06874    158928.19    158928.19   -80.350676   -80.350676 
Loop time of 252.711 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.342 ns/day, 70.198 hours/ns, 3.957 timesteps/s
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 251.34     | 251.34     | 251.34     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1104     | 0.1104     | 0.1104     |   0.0 |  0.04
Output  | 0.00021376 | 0.00021376 | 0.00021376 |   0.0 |  0.00
Modify  | 1.0977     | 1.0977     | 1.0977     |   0.0 |  0.43
Other   |            | 0.1611     |            |       |  0.06

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:      380244.0 ave      380244 max      380244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 380244
Ave neighs/atom = 47.530500
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 = 253.189651952095, Press = 1.47049183037607
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -36318.17    -36318.17   -36577.763   -36577.763    251.06874    251.06874    158928.19    158928.19   -80.350676   -80.350676 
   10000   -36311.977   -36311.977    -36573.85    -36573.85    253.27434    253.27434    158992.32    158992.32   -417.72053   -417.72053 
Loop time of 192.775 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.448 ns/day, 53.548 hours/ns, 5.187 timesteps/s
96.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 191.74     | 191.74     | 191.74     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079357   | 0.079357   | 0.079357   |   0.0 |  0.04
Output  | 0.00013983 | 0.00013983 | 0.00013983 |   0.0 |  0.00
Modify  | 0.84422    | 0.84422    | 0.84422    |   0.0 |  0.44
Other   |            | 0.113      |            |       |  0.06

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:      381136.0 ave      381136 max      381136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381136
Ave neighs/atom = 47.642000
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 = 253.121890532646, Press = 3.54203973657852
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36311.977   -36311.977    -36573.85    -36573.85    253.27434    253.27434    158992.32    158992.32   -417.72053   -417.72053 
   11000   -36318.374   -36318.374   -36576.707   -36576.707    249.85024    249.85024    158779.65    158779.65    662.35926    662.35926 
Loop time of 187.341 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.461 ns/day, 52.039 hours/ns, 5.338 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 186.31     | 186.31     | 186.31     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091494   | 0.091494   | 0.091494   |   0.0 |  0.05
Output  | 0.00019877 | 0.00019877 | 0.00019877 |   0.0 |  0.00
Modify  | 0.82774    | 0.82774    | 0.82774    |   0.0 |  0.44
Other   |            | 0.1101     |            |       |  0.06

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:      380798.0 ave      380798 max      380798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 380798
Ave neighs/atom = 47.599750
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 = 253.133243462718, Press = 0.492861002781451
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36318.374   -36318.374   -36576.707   -36576.707    249.85024    249.85024    158779.65    158779.65    662.35926    662.35926 
   12000    -36315.69    -36315.69   -36576.847   -36576.847    252.58091    252.58091    159024.03    159024.03   -559.99692   -559.99692 
Loop time of 194.025 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.445 ns/day, 53.896 hours/ns, 5.154 timesteps/s
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 192.98     | 192.98     | 192.98     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081367   | 0.081367   | 0.081367   |   0.0 |  0.04
Output  | 0.00033608 | 0.00033608 | 0.00033608 |   0.0 |  0.00
Modify  | 0.84618    | 0.84618    | 0.84618    |   0.0 |  0.44
Other   |            | 0.1169     |            |       |  0.06

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:      381572.0 ave      381572 max      381572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381572
Ave neighs/atom = 47.696500
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 = 253.128229841188, Press = 0.811708711399029
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -36315.69    -36315.69   -36576.847   -36576.847    252.58091    252.58091    159024.03    159024.03   -559.99692   -559.99692 
   13000   -36315.745   -36315.745   -36578.234   -36578.234    253.86954    253.86954    158932.26    158932.26   -120.93298   -120.93298 
Loop time of 230.985 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.374 ns/day, 64.163 hours/ns, 4.329 timesteps/s
98.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 229.66     | 229.66     | 229.66     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11341    | 0.11341    | 0.11341    |   0.0 |  0.05
Output  | 0.00020577 | 0.00020577 | 0.00020577 |   0.0 |  0.00
Modify  | 1.0593     | 1.0593     | 1.0593     |   0.0 |  0.46
Other   |            | 0.1474     |            |       |  0.06

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:      380710.0 ave      380710 max      380710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 380710
Ave neighs/atom = 47.588750
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 = 252.973850980613, Press = 1.06456014917676
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36315.745   -36315.745   -36578.234   -36578.234    253.86954    253.86954    158932.26    158932.26   -120.93298   -120.93298 
   14000   -36320.015   -36320.015   -36578.497   -36578.497    249.99376    249.99376     158943.4     158943.4    -293.8066    -293.8066 
Loop time of 279.851 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.309 ns/day, 77.736 hours/ns, 3.573 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 278.32     | 278.32     | 278.32     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12776    | 0.12776    | 0.12776    |   0.0 |  0.05
Output  | 0.00022229 | 0.00022229 | 0.00022229 |   0.0 |  0.00
Modify  | 1.2248     | 1.2248     | 1.2248     |   0.0 |  0.44
Other   |            | 0.1747     |            |       |  0.06

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:      381110.0 ave      381110 max      381110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381110
Ave neighs/atom = 47.638750
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 = 252.944156225098, Press = 2.62610276622148
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36320.015   -36320.015   -36578.497   -36578.497    249.99376    249.99376     158943.4     158943.4    -293.8066    -293.8066 
   15000   -36319.502   -36319.502   -36578.003   -36578.003    250.01324    250.01324    158753.58    158753.58    558.22022    558.22022 
Loop time of 274.835 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.314 ns/day, 76.343 hours/ns, 3.639 timesteps/s
99.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 273.39     | 273.39     | 273.39     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11989    | 0.11989    | 0.11989    |   0.0 |  0.04
Output  | 0.00026255 | 0.00026255 | 0.00026255 |   0.0 |  0.00
Modify  | 1.1634     | 1.1634     | 1.1634     |   0.0 |  0.42
Other   |            | 0.1569     |            |       |  0.06

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:      381540.0 ave      381540 max      381540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381540
Ave neighs/atom = 47.692500
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 = 252.82940890884, Press = 1.48226265195067
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36319.502   -36319.502   -36578.003   -36578.003    250.01324    250.01324    158753.58    158753.58    558.22022    558.22022 
   16000   -36312.546   -36312.546   -36574.648   -36574.648    253.49512    253.49512    158781.28    158781.28    429.19051    429.19051 
Loop time of 227.65 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.380 ns/day, 63.236 hours/ns, 4.393 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    | 226.4      | 226.4      | 226.4      |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10118    | 0.10118    | 0.10118    |   0.0 |  0.04
Output  | 0.00046554 | 0.00046554 | 0.00046554 |   0.0 |  0.00
Modify  | 1.0074     | 1.0074     | 1.0074     |   0.0 |  0.44
Other   |            | 0.1388     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6727.00 ave        6727 max        6727 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:      382120.0 ave      382120 max      382120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382120
Ave neighs/atom = 47.765000
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 = 252.794065490985, Press = 0.187681326920107
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36312.546   -36312.546   -36574.648   -36574.648    253.49512    253.49512    158781.28    158781.28    429.19051    429.19051 
   17000   -36319.217   -36319.217   -36578.903   -36578.903    251.15846    251.15846    158986.25    158986.25   -553.75123   -553.75123 
Loop time of 264.98 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.326 ns/day, 73.605 hours/ns, 3.774 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    | 263.65     | 263.65     | 263.65     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10846    | 0.10846    | 0.10846    |   0.0 |  0.04
Output  | 0.00023889 | 0.00023889 | 0.00023889 |   0.0 |  0.00
Modify  | 1.0888     | 1.0888     | 1.0888     |   0.0 |  0.41
Other   |            | 0.1309     |            |       |  0.05

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:      382126.0 ave      382126 max      382126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382126
Ave neighs/atom = 47.765750
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 = 252.776340466585, Press = 1.3881495864661
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36319.217   -36319.217   -36578.903   -36578.903    251.15846    251.15846    158986.25    158986.25   -553.75123   -553.75123 
   18000   -36310.258   -36310.258   -36574.728   -36574.728    255.78553    255.78553    158849.43    158849.43    226.35992    226.35992 
Loop time of 283.623 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.305 ns/day, 78.784 hours/ns, 3.526 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    | 282.22     | 282.22     | 282.22     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11587    | 0.11587    | 0.11587    |   0.0 |  0.04
Output  | 0.0002797  | 0.0002797  | 0.0002797  |   0.0 |  0.00
Modify  | 1.15       | 1.15       | 1.15       |   0.0 |  0.41
Other   |            | 0.1347     |            |       |  0.05

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:      381386.0 ave      381386 max      381386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381386
Ave neighs/atom = 47.673250
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 = 252.859754627756, Press = 1.16671928589686
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36310.258   -36310.258   -36574.728   -36574.728    255.78553    255.78553    158849.43    158849.43    226.35992    226.35992 
   19000   -36317.161   -36317.161   -36579.615   -36579.615    253.83644    253.83644    158871.34    158871.34    243.04779    243.04779 
Loop time of 283.193 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.305 ns/day, 78.665 hours/ns, 3.531 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    | 281.79     | 281.79     | 281.79     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11599    | 0.11599    | 0.11599    |   0.0 |  0.04
Output  | 0.00020274 | 0.00020274 | 0.00020274 |   0.0 |  0.00
Modify  | 1.1499     | 1.1499     | 1.1499     |   0.0 |  0.41
Other   |            | 0.1349     |            |       |  0.05

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:      381864.0 ave      381864 max      381864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381864
Ave neighs/atom = 47.733000
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 = 252.986972483063, Press = -0.527452652145895
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36317.161   -36317.161   -36579.615   -36579.615    253.83644    253.83644    158871.34    158871.34    243.04779    243.04779 
   20000   -36315.606   -36315.606   -36574.753   -36574.753    250.63734    250.63734    158882.27    158882.27    34.175827    34.175827 
Loop time of 283.201 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.305 ns/day, 78.667 hours/ns, 3.531 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    | 281.8      | 281.8      | 281.8      |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11497    | 0.11497    | 0.11497    |   0.0 |  0.04
Output  | 0.00020458 | 0.00020458 | 0.00020458 |   0.0 |  0.00
Modify  | 1.1486     | 1.1486     | 1.1486     |   0.0 |  0.41
Other   |            | 0.1339     |            |       |  0.05

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:      381152.0 ave      381152 max      381152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381152
Ave neighs/atom = 47.644000
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 = 253.009806828091, Press = -0.224477282008315
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -36315.606   -36315.606   -36574.753   -36574.753    250.63734    250.63734    158882.27    158882.27    34.175827    34.175827 
   21000   -36318.359   -36318.359   -36583.185   -36583.185    256.12998    256.12998    159004.49    159004.49   -212.65764   -212.65764 
Loop time of 276.95 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.312 ns/day, 76.931 hours/ns, 3.611 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    | 275.49     | 275.49     | 275.49     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12106    | 0.12106    | 0.12106    |   0.0 |  0.04
Output  | 0.00013669 | 0.00013669 | 0.00013669 |   0.0 |  0.00
Modify  | 1.1835     | 1.1835     | 1.1835     |   0.0 |  0.43
Other   |            | 0.1522     |            |       |  0.05

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:      381594.0 ave      381594 max      381594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381594
Ave neighs/atom = 47.699250
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 = 253.019896168115, Press = 1.01563789098989
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -36318.359   -36318.359   -36583.185   -36583.185    256.12998    256.12998    159004.49    159004.49   -212.65764   -212.65764 
   22000   -36315.294   -36315.294   -36576.275   -36576.275    252.41088    252.41088    158792.84    158792.84    413.51526    413.51526 
Loop time of 278.45 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.310 ns/day, 77.347 hours/ns, 3.591 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    | 277.04     | 277.04     | 277.04     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11613    | 0.11613    | 0.11613    |   0.0 |  0.04
Output  | 0.00020924 | 0.00020924 | 0.00020924 |   0.0 |  0.00
Modify  | 1.1478     | 1.1478     | 1.1478     |   0.0 |  0.41
Other   |            | 0.1409     |            |       |  0.05

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:      379900.0 ave      379900 max      379900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 379900
Ave neighs/atom = 47.487500
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 = 253.007085272955, Press = 1.46884332965172
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -36315.294   -36315.294   -36576.275   -36576.275    252.41088    252.41088    158792.84    158792.84    413.51526    413.51526 
   23000   -36322.846   -36322.846   -36583.188   -36583.188    251.79384    251.79384    158979.24    158979.24   -132.27213   -132.27213 
Loop time of 274.577 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.315 ns/day, 76.271 hours/ns, 3.642 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    | 273.21     | 273.21     | 273.21     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11199    | 0.11199    | 0.11199    |   0.0 |  0.04
Output  | 0.00021023 | 0.00021023 | 0.00021023 |   0.0 |  0.00
Modify  | 1.1194     | 1.1194     | 1.1194     |   0.0 |  0.41
Other   |            | 0.1326     |            |       |  0.05

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:      382152.0 ave      382152 max      382152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382152
Ave neighs/atom = 47.769000
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
158905.463585793

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0