# 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 5.429390251636505*${_u_distance}
variable latticeconst_converted equal 5.429390251636505*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.42939025163651
Lattice spacing in x,y,z = 5.4293903 5.4293903 5.4293903
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 (54.293903 54.293903 54.293903)
  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 (54.293903 54.293903 54.293903)
  create_atoms CPU = 0.006 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 Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000
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 160049.077947714    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160049.077947714/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160049.077947714/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160049.077947714/(1*1*${_u_distance})
variable      V0_metal equal 160049.077947714/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160049.077947714*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160049.077947714 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_751442731010_000#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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.070 | 5.070 | 5.070 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36712.404   -36712.404   -36994.828   -36994.828       273.15       273.15    160049.08    160049.08    1884.7825    1884.7825 
    1000   -36404.113   -36404.113    -36694.34    -36694.34    280.69726    280.69726    161027.36    161027.36   -377.46558   -377.46558 
Loop time of 161.517 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.535 ns/day, 44.866 hours/ns, 6.191 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    | 159.74     | 159.74     | 159.74     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21072    | 0.21072    | 0.21072    |   0.0 |  0.13
Output  | 0.00026915 | 0.00026915 | 0.00026915 |   0.0 |  0.00
Modify  | 1.3983     | 1.3983     | 1.3983     |   0.0 |  0.87
Other   |            | 0.1687     |            |       |  0.10

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:      272000.0 ave      272000 max      272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 34.000000
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.454 | 5.454 | 5.454 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36404.113   -36404.113    -36694.34    -36694.34    280.69726    280.69726    161027.36    161027.36   -377.46558   -377.46558 
    2000   -36433.117   -36433.117   -36708.956   -36708.956    266.78174    266.78174    160979.96    160979.96    -269.0183    -269.0183 
Loop time of 175.272 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.493 ns/day, 48.687 hours/ns, 5.705 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    | 173.4      | 173.4      | 173.4      |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21777    | 0.21777    | 0.21777    |   0.0 |  0.12
Output  | 0.00030239 | 0.00030239 | 0.00030239 |   0.0 |  0.00
Modify  | 1.478      | 1.478      | 1.478      |   0.0 |  0.84
Other   |            | 0.1752     |            |       |  0.10

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:      297394.0 ave      297394 max      297394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297394
Ave neighs/atom = 37.174250
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.454 | 5.454 | 5.454 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36433.117   -36433.117   -36708.956   -36708.956    266.78174    266.78174    160979.96    160979.96    -269.0183    -269.0183 
    3000   -36419.321   -36419.321   -36695.901   -36695.901     267.4979     267.4979     160929.1     160929.1   -42.349392   -42.349392 
Loop time of 175.132 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.493 ns/day, 48.648 hours/ns, 5.710 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    | 173.25     | 173.25     | 173.25     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21864    | 0.21864    | 0.21864    |   0.0 |  0.12
Output  | 0.00030629 | 0.00030629 | 0.00030629 |   0.0 |  0.00
Modify  | 1.4862     | 1.4862     | 1.4862     |   0.0 |  0.85
Other   |            | 0.1762     |            |       |  0.10

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:      297070.0 ave      297070 max      297070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297070
Ave neighs/atom = 37.133750
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.454 | 5.454 | 5.454 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36419.321   -36419.321   -36695.901   -36695.901     267.4979     267.4979     160929.1     160929.1   -42.349392   -42.349392 
    4000   -36425.846   -36425.846    -36704.02    -36704.02    269.03968    269.03968    160919.75    160919.75    103.59033    103.59033 
Loop time of 181.504 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.476 ns/day, 50.418 hours/ns, 5.510 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    | 179.54     | 179.54     | 179.54     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22369    | 0.22369    | 0.22369    |   0.0 |  0.12
Output  | 0.00034059 | 0.00034059 | 0.00034059 |   0.0 |  0.00
Modify  | 1.5589     | 1.5589     | 1.5589     |   0.0 |  0.86
Other   |            | 0.1804     |            |       |  0.10

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:      297950.0 ave      297950 max      297950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297950
Ave neighs/atom = 37.243750
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.454 | 5.454 | 5.454 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36425.846   -36425.846    -36704.02    -36704.02    269.03968    269.03968    160919.75    160919.75    103.59033    103.59033 
    5000   -36425.009   -36425.009   -36715.555   -36715.555    281.00564    281.00564     160983.1     160983.1   -385.34776   -385.34776 
Loop time of 181.346 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.476 ns/day, 50.374 hours/ns, 5.514 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    | 179.38     | 179.38     | 179.38     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22438    | 0.22438    | 0.22438    |   0.0 |  0.12
Output  | 0.00030242 | 0.00030242 | 0.00030242 |   0.0 |  0.00
Modify  | 1.5649     | 1.5649     | 1.5649     |   0.0 |  0.86
Other   |            | 0.1815     |            |       |  0.10

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:      297338.0 ave      297338 max      297338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297338
Ave neighs/atom = 37.167250
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 = 275.450151473019, Press = 180.219973086573
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.454 | 5.454 | 5.454 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36425.009   -36425.009   -36715.555   -36715.555    281.00564    281.00564     160983.1     160983.1   -385.34776   -385.34776 
    6000   -36421.279   -36421.279   -36705.226   -36705.226    274.62361    274.62361    161004.36    161004.36   -349.57945   -349.57945 
Loop time of 181.535 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.476 ns/day, 50.426 hours/ns, 5.509 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    | 179.54     | 179.54     | 179.54     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22137    | 0.22137    | 0.22137    |   0.0 |  0.12
Output  | 0.0002215  | 0.0002215  | 0.0002215  |   0.0 |  0.00
Modify  | 1.5928     | 1.5928     | 1.5928     |   0.0 |  0.88
Other   |            | 0.1795     |            |       |  0.10

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:      296936.0 ave      296936 max      296936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 296936
Ave neighs/atom = 37.117000
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 = 272.82271834911, Press = -9.2433122170115
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.454 | 5.454 | 5.454 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36421.279   -36421.279   -36705.226   -36705.226    274.62361    274.62361    161004.36    161004.36   -349.57945   -349.57945 
    7000   -36427.934   -36427.934   -36714.192   -36714.192    276.85868    276.85868    160791.61    160791.61    817.49469    817.49469 
Loop time of 171.768 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.503 ns/day, 47.713 hours/ns, 5.822 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    | 169.9      | 169.9      | 169.9      |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21414    | 0.21414    | 0.21414    |   0.0 |  0.12
Output  | 0.00030993 | 0.00030993 | 0.00030993 |   0.0 |  0.00
Modify  | 1.4843     | 1.4843     | 1.4843     |   0.0 |  0.86
Other   |            | 0.1723     |            |       |  0.10

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:      297164.0 ave      297164 max      297164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297164
Ave neighs/atom = 37.145500
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 = 273.136955418848, Press = 2.48212035889051
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.454 | 5.454 | 5.454 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36427.934   -36427.934   -36714.192   -36714.192    276.85868    276.85868    160791.61    160791.61    817.49469    817.49469 
    8000   -36419.562   -36419.562   -36710.744   -36710.744    281.62043    281.62043    160921.01    160921.01     98.78137     98.78137 
Loop time of 180.399 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.479 ns/day, 50.111 hours/ns, 5.543 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    | 178.42     | 178.42     | 178.42     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22168    | 0.22168    | 0.22168    |   0.0 |  0.12
Output  | 0.00022067 | 0.00022067 | 0.00022067 |   0.0 |  0.00
Modify  | 1.5775     | 1.5775     | 1.5775     |   0.0 |  0.87
Other   |            | 0.1815     |            |       |  0.10

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:      298122.0 ave      298122 max      298122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298122
Ave neighs/atom = 37.265250
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 = 273.138934076067, Press = 7.05828481004507
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.454 | 5.454 | 5.454 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36419.562   -36419.562   -36710.744   -36710.744    281.62043    281.62043    160921.01    160921.01     98.78137     98.78137 
    9000   -36427.934   -36427.934   -36707.007   -36707.007    269.90942    269.90942    160948.14    160948.14   -76.359829   -76.359829 
Loop time of 166.292 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.520 ns/day, 46.192 hours/ns, 6.014 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    | 164.5      | 164.5      | 164.5      |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2091     | 0.2091     | 0.2091     |   0.0 |  0.13
Output  | 0.00022802 | 0.00022802 | 0.00022802 |   0.0 |  0.00
Modify  | 1.4159     | 1.4159     | 1.4159     |   0.0 |  0.85
Other   |            | 0.168      |            |       |  0.10

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:      297528.0 ave      297528 max      297528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297528
Ave neighs/atom = 37.191000
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 = 273.099793734425, Press = 2.55164900352128
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.454 | 5.454 | 5.454 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36427.934   -36427.934   -36707.007   -36707.007    269.90942    269.90942    160948.14    160948.14   -76.359829   -76.359829 
   10000   -36421.369   -36421.369   -36702.963   -36702.963    272.34706    272.34706    160946.17    160946.17    64.532288    64.532288 
Loop time of 175.178 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.493 ns/day, 48.661 hours/ns, 5.708 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    | 173.26     | 173.26     | 173.26     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21744    | 0.21744    | 0.21744    |   0.0 |  0.12
Output  | 0.00034599 | 0.00034599 | 0.00034599 |   0.0 |  0.00
Modify  | 1.5258     | 1.5258     | 1.5258     |   0.0 |  0.87
Other   |            | 0.1766     |            |       |  0.10

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:      297370.0 ave      297370 max      297370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297370
Ave neighs/atom = 37.171250
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 = 273.140747398195, Press = 0.666629270155199
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.454 | 5.454 | 5.454 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36421.369   -36421.369   -36702.963   -36702.963    272.34706    272.34706    160946.17    160946.17    64.532288    64.532288 
   11000   -36420.845   -36420.845   -36710.293   -36710.293    279.94336    279.94336    160882.41    160882.41    301.17757    301.17757 
Loop time of 182.539 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.473 ns/day, 50.705 hours/ns, 5.478 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    | 180.52     | 180.52     | 180.52     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22353    | 0.22353    | 0.22353    |   0.0 |  0.12
Output  | 0.0002209  | 0.0002209  | 0.0002209  |   0.0 |  0.00
Modify  | 1.6104     | 1.6104     | 1.6104     |   0.0 |  0.88
Other   |            | 0.1822     |            |       |  0.10

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:      297260.0 ave      297260 max      297260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297260
Ave neighs/atom = 37.157500
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 = 273.185645899017, Press = 1.16579997889987
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.454 | 5.454 | 5.454 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36420.845   -36420.845   -36710.293   -36710.293    279.94336    279.94336    160882.41    160882.41    301.17757    301.17757 
   12000   -36425.511   -36425.511   -36703.304   -36703.304    268.67093    268.67093    160922.28    160922.28    27.103993    27.103993 
Loop time of 179.023 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.483 ns/day, 49.729 hours/ns, 5.586 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    | 177.04     | 177.04     | 177.04     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22474    | 0.22474    | 0.22474    |   0.0 |  0.13
Output  | 0.00030278 | 0.00030278 | 0.00030278 |   0.0 |  0.00
Modify  | 1.5799     | 1.5799     | 1.5799     |   0.0 |  0.88
Other   |            | 0.1808     |            |       |  0.10

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:      297754.0 ave      297754 max      297754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297754
Ave neighs/atom = 37.219250
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 = 273.380810110248, Press = 3.81150872317013
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.454 | 5.454 | 5.454 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36425.511   -36425.511   -36703.304   -36703.304    268.67093    268.67093    160922.28    160922.28    27.103993    27.103993 
   13000    -36420.89    -36420.89   -36703.539   -36703.539    273.36854    273.36854    161200.63    161200.63   -1681.7281   -1681.7281 
Loop time of 181.475 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.476 ns/day, 50.410 hours/ns, 5.510 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    | 179.48     | 179.48     | 179.48     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22317    | 0.22317    | 0.22317    |   0.0 |  0.12
Output  | 0.00030592 | 0.00030592 | 0.00030592 |   0.0 |  0.00
Modify  | 1.5934     | 1.5934     | 1.5934     |   0.0 |  0.88
Other   |            | 0.1816     |            |       |  0.10

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:      297776.0 ave      297776 max      297776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297776
Ave neighs/atom = 37.222000
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 = 273.397024016137, Press = 0.68107157064801
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.454 | 5.454 | 5.454 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -36420.89    -36420.89   -36703.539   -36703.539    273.36854    273.36854    161200.63    161200.63   -1681.7281   -1681.7281 
   14000   -36427.028   -36427.028    -36705.27    -36705.27    269.10526    269.10526    160896.87    160896.87    174.79797    174.79797 
Loop time of 174.699 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.495 ns/day, 48.528 hours/ns, 5.724 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    | 172.79     | 172.79     | 172.79     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.216      | 0.216      | 0.216      |   0.0 |  0.12
Output  | 0.00022409 | 0.00022409 | 0.00022409 |   0.0 |  0.00
Modify  | 1.5146     | 1.5146     | 1.5146     |   0.0 |  0.87
Other   |            | 0.1752     |            |       |  0.10

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:      296208.0 ave      296208 max      296208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 296208
Ave neighs/atom = 37.026000
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 = 273.269240334442, Press = -1.33585987626867
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.454 | 5.454 | 5.454 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36427.028   -36427.028    -36705.27    -36705.27    269.10526    269.10526    160896.87    160896.87    174.79797    174.79797 
   15000   -36424.683   -36424.683   -36705.638   -36705.638    271.72842    271.72842    160833.39    160833.39    596.70756    596.70756 
Loop time of 174.188 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.496 ns/day, 48.386 hours/ns, 5.741 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    | 172.28     | 172.28     | 172.28     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21644    | 0.21644    | 0.21644    |   0.0 |  0.12
Output  | 0.00022204 | 0.00022204 | 0.00022204 |   0.0 |  0.00
Modify  | 1.5204     | 1.5204     | 1.5204     |   0.0 |  0.87
Other   |            | 0.1758     |            |       |  0.10

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:      297828.0 ave      297828 max      297828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297828
Ave neighs/atom = 37.228500
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 = 273.266027261474, Press = 1.41711293661779
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.454 | 5.454 | 5.454 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36424.683   -36424.683   -36705.638   -36705.638    271.72842    271.72842    160833.39    160833.39    596.70756    596.70756 
   16000   -36425.248   -36425.248   -36709.945   -36709.945    275.34918    275.34918    160946.73    160946.73   -104.96861   -104.96861 
Loop time of 176.802 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.489 ns/day, 49.112 hours/ns, 5.656 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    | 174.86     | 174.86     | 174.86     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21968    | 0.21968    | 0.21968    |   0.0 |  0.12
Output  | 0.00031161 | 0.00031161 | 0.00031161 |   0.0 |  0.00
Modify  | 1.5476     | 1.5476     | 1.5476     |   0.0 |  0.88
Other   |            | 0.1771     |            |       |  0.10

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:      298000.0 ave      298000 max      298000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298000
Ave neighs/atom = 37.250000
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 = 273.223417980592, Press = 2.0691998174401
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.454 | 5.454 | 5.454 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36425.248   -36425.248   -36709.945   -36709.945    275.34918    275.34918    160946.73    160946.73   -104.96861   -104.96861 
   17000   -36428.697   -36428.697   -36717.098   -36717.098    278.93075    278.93075    160982.52    160982.52   -293.83387   -293.83387 
Loop time of 179.296 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.482 ns/day, 49.804 hours/ns, 5.577 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    | 177.32     | 177.32     | 177.32     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22247    | 0.22247    | 0.22247    |   0.0 |  0.12
Output  | 0.00022302 | 0.00022302 | 0.00022302 |   0.0 |  0.00
Modify  | 1.5752     | 1.5752     | 1.5752     |   0.0 |  0.88
Other   |            | 0.1812     |            |       |  0.10

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:      297294.0 ave      297294 max      297294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297294
Ave neighs/atom = 37.161750
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 = 273.130628324303, Press = 0.466148953219066
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.454 | 5.454 | 5.454 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36428.697   -36428.697   -36717.098   -36717.098    278.93075    278.93075    160982.52    160982.52   -293.83387   -293.83387 
   18000   -36423.582   -36423.582   -36711.087   -36711.087    278.06407    278.06407    160881.31    160881.31    291.02953    291.02953 
Loop time of 173.801 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.497 ns/day, 48.278 hours/ns, 5.754 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    | 171.9      | 171.9      | 171.9      |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21682    | 0.21682    | 0.21682    |   0.0 |  0.12
Output  | 0.00035048 | 0.00035048 | 0.00035048 |   0.0 |  0.00
Modify  | 1.5111     | 1.5111     | 1.5111     |   0.0 |  0.87
Other   |            | 0.1743     |            |       |  0.10

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:      296816.0 ave      296816 max      296816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 296816
Ave neighs/atom = 37.102000
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 = 273.078541838503, Press = 0.371197799042613
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.454 | 5.454 | 5.454 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36423.582   -36423.582   -36711.087   -36711.087    278.06407    278.06407    160881.31    160881.31    291.02953    291.02953 
   19000    -36427.93    -36427.93   -36707.896   -36707.896    270.77269    270.77269    160933.86    160933.86   -100.33442   -100.33442 
Loop time of 174.486 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.495 ns/day, 48.468 hours/ns, 5.731 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    | 172.58     | 172.58     | 172.58     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21871    | 0.21871    | 0.21871    |   0.0 |  0.13
Output  | 0.00028385 | 0.00028385 | 0.00028385 |   0.0 |  0.00
Modify  | 1.5145     | 1.5145     | 1.5145     |   0.0 |  0.87
Other   |            | 0.1764     |            |       |  0.10

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:      297488.0 ave      297488 max      297488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297488
Ave neighs/atom = 37.186000
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 = 273.031635580357, Press = 0.982899454249429
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.454 | 5.454 | 5.454 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -36427.93    -36427.93   -36707.896   -36707.896    270.77269    270.77269    160933.86    160933.86   -100.33442   -100.33442 
   20000   -36422.303   -36422.303   -36708.863   -36708.863    277.15083    277.15083    160942.09    160942.09   -104.84896   -104.84896 
Loop time of 170.841 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.506 ns/day, 47.456 hours/ns, 5.853 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    | 168.97     | 168.97     | 168.97     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2157     | 0.2157     | 0.2157     |   0.0 |  0.13
Output  | 0.00030924 | 0.00030924 | 0.00030924 |   0.0 |  0.00
Modify  | 1.4835     | 1.4835     | 1.4835     |   0.0 |  0.87
Other   |            | 0.173      |            |       |  0.10

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:      297386.0 ave      297386 max      297386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297386
Ave neighs/atom = 37.173250
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
160931.576172415

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0