# 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 5.656747281551361*${_u_distance}
variable latticeconst_converted equal 5.656747281551361*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.65674728155136
Lattice spacing in x,y,z = 5.6567473 5.6567473 5.6567473
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 (56.567473 56.567473 56.567473)
  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 (56.567473 56.567473 56.567473)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 72.64*${_u_mass}
variable mass_converted equal 72.64*1

kim_interactions Ge

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

kim interactions Ge
#=== BEGIN kim interactions ==================================
pair_style kim Tersoff_LAMMPS_Tersoff_1989_SiGe__MO_350526375143_004
pair_coeff * * Ge
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 72.64

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 181009.067255597    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 181009.067255597/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 181009.067255597/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 181009.067255597/(1*1*${_u_distance})
variable      V0_metal equal 181009.067255597/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 181009.067255597*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 181009.067255597 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_350526375143_004#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 = 5.1
  ghost atom cutoff = 5.1
  binsize = 2.55, bins = 23 23 23
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.1000000000000005
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -30460.336   -30460.336   -30804.797   -30804.797       333.15       333.15    181009.07    181009.07    2032.6509    2032.6509 
    1000   -30080.656   -30080.656   -30437.024   -30437.024    344.66639    344.66639    182637.91    182637.91   -171.38256   -171.38256 
Loop time of 52.9398 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.632 ns/day, 14.706 hours/ns, 18.889 timesteps/s
98.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.25      | 52.25      | 52.25      |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046674   | 0.046674   | 0.046674   |   0.0 |  0.09
Output  | 0.0002695  | 0.0002695  | 0.0002695  |   0.0 |  0.00
Modify  | 0.57992    | 0.57992    | 0.57992    |   0.0 |  1.10
Other   |            | 0.0631     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 5.1
  ghost atom cutoff = 5.1
  binsize = 2.55, bins = 23 23 23
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.1000000000000005
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -30080.656   -30080.656   -30437.024   -30437.024    344.66639    344.66639    182637.91    182637.91   -171.38256   -171.38256 
    2000   -30120.009   -30120.009   -30464.926   -30464.926    333.59149    333.59149    182566.89    182566.89   -221.22624   -221.22624 
Loop time of 51.9744 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.662 ns/day, 14.437 hours/ns, 19.240 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    | 51.307     | 51.307     | 51.307     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045968   | 0.045968   | 0.045968   |   0.0 |  0.09
Output  | 0.00016002 | 0.00016002 | 0.00016002 |   0.0 |  0.00
Modify  | 0.56168    | 0.56168    | 0.56168    |   0.0 |  1.08
Other   |            | 0.05921    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 5.1
  ghost atom cutoff = 5.1
  binsize = 2.55, bins = 23 23 23
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.1000000000000005
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -30120.009   -30120.009   -30464.926   -30464.926    333.59149    333.59149    182566.89    182566.89   -221.22624   -221.22624 
    3000   -30100.591   -30100.591   -30447.124   -30447.124    335.15426    335.15426    182521.87    182521.87    227.86662    227.86662 
Loop time of 51.9616 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.663 ns/day, 14.434 hours/ns, 19.245 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    | 51.3       | 51.3       | 51.3       |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045185   | 0.045185   | 0.045185   |   0.0 |  0.09
Output  | 0.00016082 | 0.00016082 | 0.00016082 |   0.0 |  0.00
Modify  | 0.55744    | 0.55744    | 0.55744    |   0.0 |  1.07
Other   |            | 0.0585     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 5.1
  ghost atom cutoff = 5.1
  binsize = 2.55, bins = 23 23 23
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.1000000000000005
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -30100.591   -30100.591   -30447.124   -30447.124    335.15426    335.15426    182521.87    182521.87    227.86662    227.86662 
    4000   -30112.207   -30112.207   -30449.451   -30449.451     326.1698     326.1698    182481.38    182481.38    230.43345    230.43345 
Loop time of 52.0445 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.660 ns/day, 14.457 hours/ns, 19.214 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    | 51.381     | 51.381     | 51.381     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04551    | 0.04551    | 0.04551    |   0.0 |  0.09
Output  | 0.00016569 | 0.00016569 | 0.00016569 |   0.0 |  0.00
Modify  | 0.55893    | 0.55893    | 0.55893    |   0.0 |  1.07
Other   |            | 0.05842    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 5.1
  ghost atom cutoff = 5.1
  binsize = 2.55, bins = 23 23 23
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.1000000000000005
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -30112.207   -30112.207   -30449.451   -30449.451     326.1698     326.1698    182481.38    182481.38    230.43345    230.43345 
    5000   -30104.936   -30104.936   -30461.325   -30461.325    344.68596    344.68596     182626.5     182626.5   -169.10028   -169.10028 
Loop time of 52.0991 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.658 ns/day, 14.472 hours/ns, 19.194 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    | 51.433     | 51.433     | 51.433     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045398   | 0.045398   | 0.045398   |   0.0 |  0.09
Output  | 0.00013529 | 0.00013529 | 0.00013529 |   0.0 |  0.00
Modify  | 0.56174    | 0.56174    | 0.56174    |   0.0 |  1.08
Other   |            | 0.05868    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 335.130420267302, Press = 249.447196801542
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 = 5.1
  ghost atom cutoff = 5.1
  binsize = 2.55, bins = 23 23 23
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.1000000000000005
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -30104.936   -30104.936   -30461.325   -30461.325    344.68596    344.68596     182626.5     182626.5   -169.10028   -169.10028 
    6000   -30106.712   -30106.712   -30452.053   -30452.053    334.00055    334.00055    182739.74    182739.74   -713.55472   -713.55472 
Loop time of 51.9792 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.662 ns/day, 14.439 hours/ns, 19.238 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    | 51.302     | 51.302     | 51.302     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045445   | 0.045445   | 0.045445   |   0.0 |  0.09
Output  | 9.8555e-05 | 9.8555e-05 | 9.8555e-05 |   0.0 |  0.00
Modify  | 0.5732     | 0.5732     | 0.5732     |   0.0 |  1.10
Other   |            | 0.05876    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 332.957995890693, Press = -7.79155160546014
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 = 5.1
  ghost atom cutoff = 5.1
  binsize = 2.55, bins = 23 23 23
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.1000000000000005
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -30106.712   -30106.712   -30452.053   -30452.053    334.00055    334.00055    182739.74    182739.74   -713.55472   -713.55472 
    7000   -30108.505   -30108.505   -30461.419   -30461.419    341.32584    341.32584     182402.6     182402.6    398.36393    398.36393 
Loop time of 52.1475 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.657 ns/day, 14.485 hours/ns, 19.176 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    | 51.468     | 51.468     | 51.468     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045536   | 0.045536   | 0.045536   |   0.0 |  0.09
Output  | 0.00012488 | 0.00012488 | 0.00012488 |   0.0 |  0.00
Modify  | 0.57451    | 0.57451    | 0.57451    |   0.0 |  1.10
Other   |            | 0.059      |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      223998.0 ave      223998 max      223998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223998
Ave neighs/atom = 27.999750
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 = 333.278847211973, Press = -4.62148281097102
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 = 5.1
  ghost atom cutoff = 5.1
  binsize = 2.55, bins = 23 23 23
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.1000000000000005
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -30108.505   -30108.505   -30461.419   -30461.419    341.32584    341.32584     182402.6     182402.6    398.36393    398.36393 
    8000   -30103.369   -30103.369   -30451.167   -30451.167    336.37736    336.37736     182456.9     182456.9    402.66281    402.66281 
Loop time of 52.1189 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.658 ns/day, 14.477 hours/ns, 19.187 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    | 51.437     | 51.437     | 51.437     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045748   | 0.045748   | 0.045748   |   0.0 |  0.09
Output  | 9.7278e-05 | 9.7278e-05 | 9.7278e-05 |   0.0 |  0.00
Modify  | 0.57685    | 0.57685    | 0.57685    |   0.0 |  1.11
Other   |            | 0.05918    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 333.145919271429, Press = 7.69356418892918
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 = 5.1
  ghost atom cutoff = 5.1
  binsize = 2.55, bins = 23 23 23
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.1000000000000005
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -30103.369   -30103.369   -30451.167   -30451.167    336.37736    336.37736     182456.9     182456.9    402.66281    402.66281 
    9000    -30112.17    -30112.17   -30453.732   -30453.732    330.34672    330.34672    182588.03    182588.03   -206.36986   -206.36986 
Loop time of 52.0521 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.660 ns/day, 14.459 hours/ns, 19.212 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    | 51.375     | 51.375     | 51.375     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045079   | 0.045079   | 0.045079   |   0.0 |  0.09
Output  | 0.00014057 | 0.00014057 | 0.00014057 |   0.0 |  0.00
Modify  | 0.57294    | 0.57294    | 0.57294    |   0.0 |  1.10
Other   |            | 0.05887    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 333.174090244431, Press = 4.35806299344757
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 = 5.1
  ghost atom cutoff = 5.1
  binsize = 2.55, bins = 23 23 23
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.1000000000000005
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -30112.17    -30112.17   -30453.732   -30453.732    330.34672    330.34672    182588.03    182588.03   -206.36986   -206.36986 
   10000   -30106.275   -30106.275   -30448.577   -30448.577    331.06244    331.06244    182602.07    182602.07   -142.34009   -142.34009 
Loop time of 51.9872 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.662 ns/day, 14.441 hours/ns, 19.236 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    | 51.311     | 51.311     | 51.311     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045454   | 0.045454   | 0.045454   |   0.0 |  0.09
Output  | 0.00010569 | 0.00010569 | 0.00010569 |   0.0 |  0.00
Modify  | 0.57231    | 0.57231    | 0.57231    |   0.0 |  1.10
Other   |            | 0.05844    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 333.153165489851, Press = 1.3138779125005
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 = 5.1
  ghost atom cutoff = 5.1
  binsize = 2.55, bins = 23 23 23
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.1000000000000005
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -30106.275   -30106.275   -30448.577   -30448.577    331.06244    331.06244    182602.07    182602.07   -142.34009   -142.34009 
   11000   -30107.194   -30107.194   -30446.113   -30446.113    327.78977    327.78977    182426.89    182426.89    497.80641    497.80641 
Loop time of 52.0092 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.661 ns/day, 14.447 hours/ns, 19.227 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    | 51.331     | 51.331     | 51.331     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045735   | 0.045735   | 0.045735   |   0.0 |  0.09
Output  | 0.00013539 | 0.00013539 | 0.00013539 |   0.0 |  0.00
Modify  | 0.57369    | 0.57369    | 0.57369    |   0.0 |  1.10
Other   |            | 0.0588     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 333.322946396513, Press = 2.13924726740555
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 = 5.1
  ghost atom cutoff = 5.1
  binsize = 2.55, bins = 23 23 23
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.1000000000000005
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -30107.194   -30107.194   -30446.113   -30446.113    327.78977    327.78977    182426.89    182426.89    497.80641    497.80641 
   12000   -30106.726   -30106.726   -30448.982   -30448.982    331.01706    331.01706    182471.09    182471.09    376.45742    376.45742 
Loop time of 52.0049 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.661 ns/day, 14.446 hours/ns, 19.229 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    | 51.327     | 51.327     | 51.327     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045834   | 0.045834   | 0.045834   |   0.0 |  0.09
Output  | 9.827e-05  | 9.827e-05  | 9.827e-05  |   0.0 |  0.00
Modify  | 0.57326    | 0.57326    | 0.57326    |   0.0 |  1.10
Other   |            | 0.05843    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 333.272827011219, Press = 3.71241988092965
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 = 5.1
  ghost atom cutoff = 5.1
  binsize = 2.55, bins = 23 23 23
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.1000000000000005
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -30106.726   -30106.726   -30448.982   -30448.982    331.01706    331.01706    182471.09    182471.09    376.45742    376.45742 
   13000   -30110.235   -30110.235   -30453.277   -30453.277     331.7773     331.7773    182625.14    182625.14   -359.20496   -359.20496 
Loop time of 51.9976 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.662 ns/day, 14.444 hours/ns, 19.232 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    | 51.32      | 51.32      | 51.32      |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045385   | 0.045385   | 0.045385   |   0.0 |  0.09
Output  | 0.00013495 | 0.00013495 | 0.00013495 |   0.0 |  0.00
Modify  | 0.57294    | 0.57294    | 0.57294    |   0.0 |  1.10
Other   |            | 0.05879    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 333.161018496973, Press = 1.8920636852613
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 = 5.1
  ghost atom cutoff = 5.1
  binsize = 2.55, bins = 23 23 23
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.1000000000000005
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -30110.235   -30110.235   -30453.277   -30453.277     331.7773     331.7773    182625.14    182625.14   -359.20496   -359.20496 
   14000   -30109.654   -30109.654   -30453.955   -30453.955    332.99533    332.99533    182574.66    182574.66   -141.17145   -141.17145 
Loop time of 51.9917 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.662 ns/day, 14.442 hours/ns, 19.234 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    | 51.312     | 51.312     | 51.312     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045863   | 0.045863   | 0.045863   |   0.0 |  0.09
Output  | 0.00011858 | 0.00011858 | 0.00011858 |   0.0 |  0.00
Modify  | 0.57449    | 0.57449    | 0.57449    |   0.0 |  1.10
Other   |            | 0.05871    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      223998.0 ave      223998 max      223998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223998
Ave neighs/atom = 27.999750
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 = 333.132166163615, Press = -1.55484144852272
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 = 5.1
  ghost atom cutoff = 5.1
  binsize = 2.55, bins = 23 23 23
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.1000000000000005
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -30109.654   -30109.654   -30453.955   -30453.955    332.99533    332.99533    182574.66    182574.66   -141.17145   -141.17145 
   15000    -30102.77    -30102.77   -30443.635   -30443.635     329.6715     329.6715    182395.59    182395.59     675.5794     675.5794 
Loop time of 51.9907 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.662 ns/day, 14.442 hours/ns, 19.234 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    | 51.315     | 51.315     | 51.315     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045524   | 0.045524   | 0.045524   |   0.0 |  0.09
Output  | 0.00014297 | 0.00014297 | 0.00014297 |   0.0 |  0.00
Modify  | 0.57148    | 0.57148    | 0.57148    |   0.0 |  1.10
Other   |            | 0.05839    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      223998.0 ave      223998 max      223998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223998
Ave neighs/atom = 27.999750
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 = 333.094020806864, Press = 0.79820996894547
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 = 5.1
  ghost atom cutoff = 5.1
  binsize = 2.55, bins = 23 23 23
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.1000000000000005
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -30102.77    -30102.77   -30443.635   -30443.635     329.6715     329.6715    182395.59    182395.59     675.5794     675.5794 
   16000   -30111.856   -30111.856   -30446.492   -30446.492    323.64682    323.64682    182584.53    182584.53   -183.50349   -183.50349 
Loop time of 52.1168 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.658 ns/day, 14.477 hours/ns, 19.188 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    | 51.437     | 51.437     | 51.437     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045638   | 0.045638   | 0.045638   |   0.0 |  0.09
Output  | 9.8021e-05 | 9.8021e-05 | 9.8021e-05 |   0.0 |  0.00
Modify  | 0.57499    | 0.57499    | 0.57499    |   0.0 |  1.10
Other   |            | 0.05937    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 333.107543416832, Press = 2.40062407507243
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 = 5.1
  ghost atom cutoff = 5.1
  binsize = 2.55, bins = 23 23 23
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.1000000000000005
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -30111.856   -30111.856   -30446.492   -30446.492    323.64682    323.64682    182584.53    182584.53   -183.50349   -183.50349 
   17000   -30103.646   -30103.646   -30446.903   -30446.903    331.98559    331.98559    182804.96    182804.96   -940.47293   -940.47293 
Loop time of 52.0957 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.658 ns/day, 14.471 hours/ns, 19.195 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    | 51.421     | 51.421     | 51.421     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045257   | 0.045257   | 0.045257   |   0.0 |  0.09
Output  | 0.00013532 | 0.00013532 | 0.00013532 |   0.0 |  0.00
Modify  | 0.57142    | 0.57142    | 0.57142    |   0.0 |  1.10
Other   |            | 0.05815    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 333.228552872327, Press = 0.546351267057468
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 = 5.1
  ghost atom cutoff = 5.1
  binsize = 2.55, bins = 23 23 23
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.1000000000000005
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -30103.646   -30103.646   -30446.903   -30446.903    331.98559    331.98559    182804.96    182804.96   -940.47293   -940.47293 
   18000   -30117.434   -30117.434   -30449.657   -30449.657    321.31409    321.31409    182438.58    182438.58    355.34949    355.34949 
Loop time of 52.008 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.661 ns/day, 14.447 hours/ns, 19.228 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    | 51.338     | 51.338     | 51.338     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045049   | 0.045049   | 0.045049   |   0.0 |  0.09
Output  | 9.8432e-05 | 9.8432e-05 | 9.8432e-05 |   0.0 |  0.00
Modify  | 0.56669    | 0.56669    | 0.56669    |   0.0 |  1.09
Other   |            | 0.05817    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 333.204929334518, Press = -0.717327778304804
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 = 5.1
  ghost atom cutoff = 5.1
  binsize = 2.55, bins = 23 23 23
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.1000000000000005
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -30117.434   -30117.434   -30449.657   -30449.657    321.31409    321.31409    182438.58    182438.58    355.34949    355.34949 
   19000   -30105.508   -30105.508   -30453.881   -30453.881    336.93331    336.93331    182460.16    182460.16    369.85369    369.85369 
Loop time of 52.1648 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.656 ns/day, 14.490 hours/ns, 19.170 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    | 51.48      | 51.48      | 51.48      |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04613    | 0.04613    | 0.04613    |   0.0 |  0.09
Output  | 0.0001274  | 0.0001274  | 0.0001274  |   0.0 |  0.00
Modify  | 0.57896    | 0.57896    | 0.57896    |   0.0 |  1.11
Other   |            | 0.05949    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 333.106664026335, Press = 1.21944660336287
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 = 5.1
  ghost atom cutoff = 5.1
  binsize = 2.55, bins = 23 23 23
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.1000000000000005
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -30105.508   -30105.508   -30453.881   -30453.881    336.93331    336.93331    182460.16    182460.16    369.85369    369.85369 
   20000   -30110.633   -30110.633   -30454.331   -30454.331    332.41204    332.41204    182604.77    182604.77   -236.61815   -236.61815 
Loop time of 52.0913 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.659 ns/day, 14.470 hours/ns, 19.197 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    | 51.413     | 51.413     | 51.413     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045578   | 0.045578   | 0.045578   |   0.0 |  0.09
Output  | 9.7873e-05 | 9.7873e-05 | 9.7873e-05 |   0.0 |  0.00
Modify  | 0.57289    | 0.57289    | 0.57289    |   0.0 |  1.10
Other   |            | 0.05979    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 333.113709640994, Press = 0.809667749137694
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 = 5.1
  ghost atom cutoff = 5.1
  binsize = 2.55, bins = 23 23 23
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.1000000000000005
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -30110.633   -30110.633   -30454.331   -30454.331    332.41204    332.41204    182604.77    182604.77   -236.61815   -236.61815 
   21000    -30101.83    -30101.83   -30449.067   -30449.067    335.83512    335.83512    182593.95    182593.95   -95.217098   -95.217098 
Loop time of 52.0898 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.659 ns/day, 14.469 hours/ns, 19.198 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    | 51.412     | 51.412     | 51.412     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045338   | 0.045338   | 0.045338   |   0.0 |  0.09
Output  | 0.00015166 | 0.00015166 | 0.00015166 |   0.0 |  0.00
Modify  | 0.57235    | 0.57235    | 0.57235    |   0.0 |  1.10
Other   |            | 0.05978    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 333.15577778681, Press = -0.312471987064328
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 = 5.1
  ghost atom cutoff = 5.1
  binsize = 2.55, bins = 23 23 23
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.1000000000000005
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -30101.83    -30101.83   -30449.067   -30449.067    335.83512    335.83512    182593.95    182593.95   -95.217098   -95.217098 
   22000   -30109.546   -30109.546   -30451.846   -30451.846    331.05982    331.05982    182368.89    182368.89    797.32804    797.32804 
Loop time of 52.2697 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.653 ns/day, 14.519 hours/ns, 19.132 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    | 51.589     | 51.589     | 51.589     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045205   | 0.045205   | 0.045205   |   0.0 |  0.09
Output  | 0.00011289 | 0.00011289 | 0.00011289 |   0.0 |  0.00
Modify  | 0.57536    | 0.57536    | 0.57536    |   0.0 |  1.10
Other   |            | 0.05987    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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"
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
182548.544111617

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0