# 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 = 0.009 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_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   -36650.367   -36650.367   -36994.828   -36994.828       333.15       333.15    160049.08    160049.08    2298.7989    2298.7989 
    1000   -36272.973   -36272.973   -36627.807   -36627.807    343.18225    343.18225    161246.43    161246.43   -456.85069   -456.85069 
Loop time of 162.6 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.531 ns/day, 45.167 hours/ns, 6.150 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    | 160.78     | 160.78     | 160.78     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21724    | 0.21724    | 0.21724    |   0.0 |  0.13
Output  | 0.00031446 | 0.00031446 | 0.00031446 |   0.0 |  0.00
Modify  | 1.4327     | 1.4327     | 1.4327     |   0.0 |  0.88
Other   |            | 0.171      |            |       |  0.11

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   -36272.973   -36272.973   -36627.807   -36627.807    343.18225    343.18225    161246.43    161246.43   -456.85069   -456.85069 
    2000    -36308.65    -36308.65     -36651.6     -36651.6    331.68869    331.68869    161170.18    161170.18    -289.9495    -289.9495 
Loop time of 171.161 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.505 ns/day, 47.545 hours/ns, 5.842 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    | 169.34     | 169.34     | 169.34     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21451    | 0.21451    | 0.21451    |   0.0 |  0.13
Output  | 0.00025937 | 0.00025937 | 0.00025937 |   0.0 |  0.00
Modify  | 1.4358     | 1.4358     | 1.4358     |   0.0 |  0.84
Other   |            | 0.1715     |            |       |  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:      298144.0 ave      298144 max      298144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298144
Ave neighs/atom = 37.268000
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    -36308.65    -36308.65     -36651.6     -36651.6    331.68869    331.68869    161170.18    161170.18    -289.9495    -289.9495 
    3000   -36291.139   -36291.139   -36623.696   -36623.696    321.63724    321.63724    161071.59    161071.59    285.85675    285.85675 
Loop time of 173.26 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.499 ns/day, 48.128 hours/ns, 5.772 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    | 171.41     | 171.41     | 171.41     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21815    | 0.21815    | 0.21815    |   0.0 |  0.13
Output  | 0.00027582 | 0.00027582 | 0.00027582 |   0.0 |  0.00
Modify  | 1.456      | 1.456      | 1.456      |   0.0 |  0.84
Other   |            | 0.1725     |            |       |  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:      297878.0 ave      297878 max      297878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297878
Ave neighs/atom = 37.234750
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   -36291.139   -36291.139   -36623.696   -36623.696    321.63724    321.63724    161071.59    161071.59    285.85675    285.85675 
    4000   -36300.242   -36300.242   -36640.006   -36640.006    328.60743    328.60743    161131.67    161131.67    5.2051085    5.2051085 
Loop time of 169.655 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.509 ns/day, 47.126 hours/ns, 5.894 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    | 167.86     | 167.86     | 167.86     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21203    | 0.21203    | 0.21203    |   0.0 |  0.12
Output  | 0.00025857 | 0.00025857 | 0.00025857 |   0.0 |  0.00
Modify  | 1.4149     | 1.4149     | 1.4149     |   0.0 |  0.83
Other   |            | 0.1692     |            |       |  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:      299520.0 ave      299520 max      299520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 299520
Ave neighs/atom = 37.440000
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   -36300.242   -36300.242   -36640.006   -36640.006    328.60743    328.60743    161131.67    161131.67    5.2051085    5.2051085 
    5000   -36297.719   -36297.719   -36639.978   -36639.978    331.02011    331.02011    161230.63    161230.63   -502.94946   -502.94946 
Loop time of 178.356 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.484 ns/day, 49.543 hours/ns, 5.607 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    | 176.44     | 176.44     | 176.44     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22287    | 0.22287    | 0.22287    |   0.0 |  0.12
Output  | 0.0003298  | 0.0003298  | 0.0003298  |   0.0 |  0.00
Modify  | 1.5202     | 1.5202     | 1.5202     |   0.0 |  0.85
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:      298612.0 ave      298612 max      298612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298612
Ave neighs/atom = 37.326500
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 = 333.708115848236, Press = 64.7438183693985
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   -36297.719   -36297.719   -36639.978   -36639.978    331.02011    331.02011    161230.63    161230.63   -502.94946   -502.94946 
    6000   -36294.923   -36294.923   -36635.549   -36635.549    329.44038    329.44038    161035.71    161035.71    541.20298    541.20298 
Loop time of 181.657 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.476 ns/day, 50.460 hours/ns, 5.505 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    | 179.66     | 179.66     | 179.66     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22432    | 0.22432    | 0.22432    |   0.0 |  0.12
Output  | 0.00022847 | 0.00022847 | 0.00022847 |   0.0 |  0.00
Modify  | 1.59       | 1.59       | 1.59       |   0.0 |  0.88
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:      297870.0 ave      297870 max      297870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297870
Ave neighs/atom = 37.233750
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 = 332.692112663165, Press = 30.9851205202963
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   -36294.923   -36294.923   -36635.549   -36635.549    329.44038    329.44038    161035.71    161035.71    541.20298    541.20298 
    7000   -36301.985   -36301.985   -36644.887   -36644.887     331.6422     331.6422    161041.92    161041.92    473.49682    473.49682 
Loop time of 176.209 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.490 ns/day, 48.947 hours/ns, 5.675 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    | 174.29     | 174.29     | 174.29     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22127    | 0.22127    | 0.22127    |   0.0 |  0.13
Output  | 0.00022502 | 0.00022502 | 0.00022502 |   0.0 |  0.00
Modify  | 1.5249     | 1.5249     | 1.5249     |   0.0 |  0.87
Other   |            | 0.1757     |            |       |  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:      299274.0 ave      299274 max      299274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 299274
Ave neighs/atom = 37.409250
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 = 333.099745639443, Press = -9.00257126289344
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   -36301.985   -36301.985   -36644.887   -36644.887     331.6422     331.6422    161041.92    161041.92    473.49682    473.49682 
    8000   -36292.244   -36292.244   -36639.911   -36639.911    336.25043    336.25043    161224.43    161224.43   -582.18488   -582.18488 
Loop time of 180.156 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.480 ns/day, 50.043 hours/ns, 5.551 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    | 178.18     | 178.18     | 178.18     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22653    | 0.22653    | 0.22653    |   0.0 |  0.13
Output  | 0.00026854 | 0.00026854 | 0.00026854 |   0.0 |  0.00
Modify  | 1.5749     | 1.5749     | 1.5749     |   0.0 |  0.87
Other   |            | 0.1783     |            |       |  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:      298682.0 ave      298682 max      298682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298682
Ave neighs/atom = 37.335250
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 = 333.030806605663, Press = 1.37888068254969
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   -36292.244   -36292.244   -36639.911   -36639.911    336.25043    336.25043    161224.43    161224.43   -582.18488   -582.18488 
    9000   -36302.467   -36302.467   -36643.644   -36643.644    329.97372    329.97372    161122.58    161122.58    28.202985    28.202985 
Loop time of 179.792 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.481 ns/day, 49.942 hours/ns, 5.562 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    | 177.81     | 177.81     | 177.81     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22612    | 0.22612    | 0.22612    |   0.0 |  0.13
Output  | 0.00032213 | 0.00032213 | 0.00032213 |   0.0 |  0.00
Modify  | 1.5744     | 1.5744     | 1.5744     |   0.0 |  0.88
Other   |            | 0.179      |            |       |  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:      298086.0 ave      298086 max      298086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298086
Ave neighs/atom = 37.260750
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 = 333.072457477567, Press = 3.70229725674587
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   -36302.467   -36302.467   -36643.644   -36643.644    329.97372    329.97372    161122.58    161122.58    28.202985    28.202985 
   10000    -36293.43    -36293.43   -36641.892   -36641.892    337.01939    337.01939    161092.51    161092.51    340.16165    340.16165 
Loop time of 182.121 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.474 ns/day, 50.589 hours/ns, 5.491 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    | 180.11     | 180.11     | 180.11     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22884    | 0.22884    | 0.22884    |   0.0 |  0.13
Output  | 0.00030465 | 0.00030465 | 0.00030465 |   0.0 |  0.00
Modify  | 1.5969     | 1.5969     | 1.5969     |   0.0 |  0.88
Other   |            | 0.1814     |            |       |  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:      298552.0 ave      298552 max      298552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298552
Ave neighs/atom = 37.319000
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 = 333.116760498152, Press = 1.0071531557789
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    -36293.43    -36293.43   -36641.892   -36641.892    337.01939    337.01939    161092.51    161092.51    340.16165    340.16165 
   11000   -36293.005   -36293.005   -36638.389   -36638.389    334.04302    334.04302    161177.86    161177.86   -242.95652   -242.95652 
Loop time of 182.607 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.473 ns/day, 50.724 hours/ns, 5.476 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    | 180.57     | 180.57     | 180.57     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22945    | 0.22945    | 0.22945    |   0.0 |  0.13
Output  | 0.00022041 | 0.00022041 | 0.00022041 |   0.0 |  0.00
Modify  | 1.6214     | 1.6214     | 1.6214     |   0.0 |  0.89
Other   |            | 0.1834     |            |       |  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:      298488.0 ave      298488 max      298488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298488
Ave neighs/atom = 37.311000
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 = 333.189916060805, Press = 0.253962941377986
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   -36293.005   -36293.005   -36638.389   -36638.389    334.04302    334.04302    161177.86    161177.86   -242.95652   -242.95652 
   12000   -36299.756   -36299.756    -36647.78    -36647.78     336.5957     336.5957    161155.85    161155.85   -113.73265   -113.73265 
Loop time of 181.439 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.476 ns/day, 50.400 hours/ns, 5.512 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    | 179.43     | 179.43     | 179.43     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2253     | 0.2253     | 0.2253     |   0.0 |  0.12
Output  | 0.00030185 | 0.00030185 | 0.00030185 |   0.0 |  0.00
Modify  | 1.6061     | 1.6061     | 1.6061     |   0.0 |  0.89
Other   |            | 0.1819     |            |       |  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:      298230.0 ave      298230 max      298230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298230
Ave neighs/atom = 37.278750
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 = 333.420979875487, Press = 2.475376979445
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   -36299.756   -36299.756    -36647.78    -36647.78     336.5957     336.5957    161155.85    161155.85   -113.73265   -113.73265 
   13000   -36292.699   -36292.699   -36637.365   -36637.365    333.34843    333.34843    161039.03    161039.03    667.80581    667.80581 
Loop time of 180.317 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.479 ns/day, 50.088 hours/ns, 5.546 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    | 178.34     | 178.34     | 178.34     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22389    | 0.22389    | 0.22389    |   0.0 |  0.12
Output  | 0.00030207 | 0.00030207 | 0.00030207 |   0.0 |  0.00
Modify  | 1.5751     | 1.5751     | 1.5751     |   0.0 |  0.87
Other   |            | 0.179      |            |       |  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:      297892.0 ave      297892 max      297892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297892
Ave neighs/atom = 37.236500
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 = 333.506112036769, Press = 0.806370874814512
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   -36292.699   -36292.699   -36637.365   -36637.365    333.34843    333.34843    161039.03    161039.03    667.80581    667.80581 
   14000    -36298.76    -36298.76    -36644.51    -36644.51    334.39658    334.39658    161197.17    161197.17   -366.27793   -366.27793 
Loop time of 179.469 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.481 ns/day, 49.853 hours/ns, 5.572 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 177.47     | 177.47     | 177.47     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22463    | 0.22463    | 0.22463    |   0.0 |  0.13
Output  | 0.00022273 | 0.00022273 | 0.00022273 |   0.0 |  0.00
Modify  | 1.5907     | 1.5907     | 1.5907     |   0.0 |  0.89
Other   |            | 0.1798     |            |       |  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:      299084.0 ave      299084 max      299084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 299084
Ave neighs/atom = 37.385500
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 = 333.46637984271, Press = -1.4196975855468
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    -36298.76    -36298.76    -36644.51    -36644.51    334.39658    334.39658    161197.17    161197.17   -366.27793   -366.27793 
   15000   -36297.361   -36297.361   -36636.317   -36636.317    327.82541    327.82541    161224.96    161224.96   -581.94392   -581.94392 
Loop time of 176.862 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.489 ns/day, 49.128 hours/ns, 5.654 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    | 174.93     | 174.93     | 174.93     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22341    | 0.22341    | 0.22341    |   0.0 |  0.13
Output  | 0.00022297 | 0.00022297 | 0.00022297 |   0.0 |  0.00
Modify  | 1.5362     | 1.5362     | 1.5362     |   0.0 |  0.87
Other   |            | 0.1761     |            |       |  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:      298140.0 ave      298140 max      298140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298140
Ave neighs/atom = 37.267500
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 = 333.428091467574, Press = 2.67753106149565
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   -36297.361   -36297.361   -36636.317   -36636.317    327.82541    327.82541    161224.96    161224.96   -581.94392   -581.94392 
   16000   -36308.952   -36308.952   -36651.096   -36651.096    330.90888    330.90888    160962.52    160962.52    990.04253    990.04253 
Loop time of 176.611 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.489 ns/day, 49.059 hours/ns, 5.662 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    | 174.67     | 174.67     | 174.67     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22201    | 0.22201    | 0.22201    |   0.0 |  0.13
Output  | 0.00030009 | 0.00030009 | 0.00030009 |   0.0 |  0.00
Modify  | 1.5374     | 1.5374     | 1.5374     |   0.0 |  0.87
Other   |            | 0.1761     |            |       |  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:      298082.0 ave      298082 max      298082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298082
Ave neighs/atom = 37.260250
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 = 333.289500177522, Press = 1.35179002093782
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   -36308.952   -36308.952   -36651.096   -36651.096    330.90888    330.90888    160962.52    160962.52    990.04253    990.04253 
   17000   -36293.921   -36293.921   -36644.374   -36644.374    338.94511    338.94511    161163.45    161163.45   -2.0156089   -2.0156089 
Loop time of 172.208 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.502 ns/day, 47.835 hours/ns, 5.807 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    | 170.33     | 170.33     | 170.33     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21977    | 0.21977    | 0.21977    |   0.0 |  0.13
Output  | 0.00030496 | 0.00030496 | 0.00030496 |   0.0 |  0.00
Modify  | 1.4904     | 1.4904     | 1.4904     |   0.0 |  0.87
Other   |            | 0.1721     |            |       |  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:      298862.0 ave      298862 max      298862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298862
Ave neighs/atom = 37.357750
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 = 333.222708347375, Press = -1.4876896862252
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   -36293.921   -36293.921   -36644.374   -36644.374    338.94511    338.94511    161163.45    161163.45   -2.0156089   -2.0156089 
   18000   -36304.418   -36304.418   -36645.393   -36645.393    329.77879    329.77879    161215.55    161215.55    -564.5148    -564.5148 
Loop time of 180.841 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.478 ns/day, 50.234 hours/ns, 5.530 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    | 178.84     | 178.84     | 178.84     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22555    | 0.22555    | 0.22555    |   0.0 |  0.12
Output  | 0.00025769 | 0.00025769 | 0.00025769 |   0.0 |  0.00
Modify  | 1.5934     | 1.5934     | 1.5934     |   0.0 |  0.88
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:      297998.0 ave      297998 max      297998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297998
Ave neighs/atom = 37.249750
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 = 333.21254994722, Press = 1.01661186997832
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   -36304.418   -36304.418   -36645.393   -36645.393    329.77879    329.77879    161215.55    161215.55    -564.5148    -564.5148 
   19000   -36294.028   -36294.028   -36638.785   -36638.785    333.43654    333.43654    161073.85    161073.85     425.8752     425.8752 
Loop time of 175.485 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.492 ns/day, 48.746 hours/ns, 5.698 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    | 173.56     | 173.56     | 173.56     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22114    | 0.22114    | 0.22114    |   0.0 |  0.13
Output  | 0.00023172 | 0.00023172 | 0.00023172 |   0.0 |  0.00
Modify  | 1.5295     | 1.5295     | 1.5295     |   0.0 |  0.87
Other   |            | 0.1753     |            |       |  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:      297782.0 ave      297782 max      297782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297782
Ave neighs/atom = 37.222750
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 = 333.213394634722, Press = 0.955276791608135
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   -36294.028   -36294.028   -36638.785   -36638.785    333.43654    333.43654    161073.85    161073.85     425.8752     425.8752 
   20000   -36297.223   -36297.223   -36642.495   -36642.495    333.93429    333.93429    161100.64    161100.64    135.52233    135.52233 
Loop time of 180.746 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.478 ns/day, 50.207 hours/ns, 5.533 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    | 178.73     | 178.73     | 178.73     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22869    | 0.22869    | 0.22869    |   0.0 |  0.13
Output  | 0.00026984 | 0.00026984 | 0.00026984 |   0.0 |  0.00
Modify  | 1.6025     | 1.6025     | 1.6025     |   0.0 |  0.89
Other   |            | 0.1833     |            |       |  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:      298826.0 ave      298826 max      298826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298826
Ave neighs/atom = 37.353250
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
161135.514613286

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0