# 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 3.302343912422657*${_u_distance}
variable latticeconst_converted equal 3.302343912422657*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.30234391242266
Lattice spacing in x,y,z = 3.3023439 3.3023439 3.3023439
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 (33.023439 33.023439 33.023439)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.023439 33.023439 33.023439)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 180.9479*${_u_mass}
variable mass_converted equal 180.9479*1

kim_interactions Ta

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

kim interactions Ta
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_001
pair_coeff * * Ta
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 180.9479

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 36013.6300215875    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36013.6300215875/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36013.6300215875/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36013.6300215875/(1*1*${_u_distance})
variable      V0_metal equal 36013.6300215875/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36013.6300215875*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36013.6300215875 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_893505888031_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16097.482   -16097.482   -16183.565   -16183.565       333.15       333.15     36013.63     36013.63    2553.1165    2553.1165 
    1000   -16007.389   -16007.389   -16083.858   -16083.858    295.94291    295.94291    36148.036    36148.036    4574.7615    4574.7615 
Loop time of 559.514 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.154 ns/day, 155.420 hours/ns, 1.787 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    | 558.96     | 558.96     | 558.96     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10285    | 0.10285    | 0.10285    |   0.0 |  0.02
Output  | 0.00019766 | 0.00019766 | 0.00019766 |   0.0 |  0.00
Modify  | 0.38475    | 0.38475    | 0.38475    |   0.0 |  0.07
Other   |            | 0.06293    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128000.0 ave      128000 max      128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16007.389   -16007.389   -16083.858   -16083.858    295.94291    295.94291    36148.036    36148.036    4574.7615    4574.7615 
    2000   -16006.333   -16006.333   -16096.025   -16096.025    347.11858    347.11858    36233.621    36233.621   -1178.4282   -1178.4282 
Loop time of 533.071 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.162 ns/day, 148.075 hours/ns, 1.876 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    | 532.58     | 532.58     | 532.58     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094371   | 0.094371   | 0.094371   |   0.0 |  0.02
Output  | 0.00019028 | 0.00019028 | 0.00019028 |   0.0 |  0.00
Modify  | 0.33552    | 0.33552    | 0.33552    |   0.0 |  0.06
Other   |            | 0.05797    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      129036.0 ave      129036 max      129036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 129036
Ave neighs/atom = 64.518000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16006.333   -16006.333   -16096.025   -16096.025    347.11858    347.11858    36233.621    36233.621   -1178.4282   -1178.4282 
    3000   -16010.564   -16010.564    -16098.61    -16098.61    340.74686    340.74686    36185.207    36185.207    1149.9312    1149.9312 
Loop time of 577.071 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.150 ns/day, 160.297 hours/ns, 1.733 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    | 576.51     | 576.51     | 576.51     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10352    | 0.10352    | 0.10352    |   0.0 |  0.02
Output  | 0.00025233 | 0.00025233 | 0.00025233 |   0.0 |  0.00
Modify  | 0.38952    | 0.38952    | 0.38952    |   0.0 |  0.07
Other   |            | 0.06299    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128670.0 ave      128670 max      128670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128670
Ave neighs/atom = 64.335000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16010.564   -16010.564    -16098.61    -16098.61    340.74686    340.74686    36185.207    36185.207    1149.9312    1149.9312 
    4000   -16010.846   -16010.846    -16092.07    -16092.07     314.3482     314.3482    36189.043    36189.043    1457.2636    1457.2636 
Loop time of 577.687 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.150 ns/day, 160.469 hours/ns, 1.731 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    | 577.13     | 577.13     | 577.13     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10303    | 0.10303    | 0.10303    |   0.0 |  0.02
Output  | 0.00023028 | 0.00023028 | 0.00023028 |   0.0 |  0.00
Modify  | 0.38817    | 0.38817    | 0.38817    |   0.0 |  0.07
Other   |            | 0.06261    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128680.0 ave      128680 max      128680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128680
Ave neighs/atom = 64.340000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16010.846   -16010.846    -16092.07    -16092.07     314.3482     314.3482    36189.043    36189.043    1457.2636    1457.2636 
    5000   -16009.194   -16009.194   -16092.536   -16092.536    322.54145    322.54145    36232.208    36232.208   -1114.2863   -1114.2863 
Loop time of 579.415 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.149 ns/day, 160.949 hours/ns, 1.726 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    | 578.86     | 578.86     | 578.86     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10244    | 0.10244    | 0.10244    |   0.0 |  0.02
Output  | 0.00015689 | 0.00015689 | 0.00015689 |   0.0 |  0.00
Modify  | 0.39041    | 0.39041    | 0.39041    |   0.0 |  0.07
Other   |            | 0.06237    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      129038.0 ave      129038 max      129038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 129038
Ave neighs/atom = 64.519000
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 = 342.772535777381, Press = -134.840065219267
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16009.194   -16009.194   -16092.536   -16092.536    322.54145    322.54145    36232.208    36232.208   -1114.2863   -1114.2863 
    6000   -16009.114   -16009.114   -16093.693   -16093.693    327.32775    327.32775    36259.992    36259.992   -2297.4747   -2297.4747 
Loop time of 607.456 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.142 ns/day, 168.738 hours/ns, 1.646 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    | 606.83     | 606.83     | 606.83     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10884    | 0.10884    | 0.10884    |   0.0 |  0.02
Output  | 0.00015625 | 0.00015625 | 0.00015625 |   0.0 |  0.00
Modify  | 0.45147    | 0.45147    | 0.45147    |   0.0 |  0.07
Other   |            | 0.0657     |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128814.0 ave      128814 max      128814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128814
Ave neighs/atom = 64.407000
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 = 334.663449021913, Press = 51.2301120963101
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -16009.114   -16009.114   -16093.693   -16093.693    327.32775    327.32775    36259.992    36259.992   -2297.4747   -2297.4747 
    7000   -16011.124   -16011.124    -16092.17    -16092.17    313.65879    313.65879    36154.046    36154.046    3205.4737    3205.4737 
Loop time of 561.604 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.154 ns/day, 156.001 hours/ns, 1.781 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    | 561.05     | 561.05     | 561.05     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1002     | 0.1002     | 0.1002     |   0.0 |  0.02
Output  | 0.00015484 | 0.00015484 | 0.00015484 |   0.0 |  0.00
Modify  | 0.38853    | 0.38853    | 0.38853    |   0.0 |  0.07
Other   |            | 0.06091    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128664.0 ave      128664 max      128664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128664
Ave neighs/atom = 64.332000
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 = 334.31316468522, Press = 12.4032024499446
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16011.124   -16011.124    -16092.17    -16092.17    313.65879    313.65879    36154.046    36154.046    3205.4737    3205.4737 
    8000   -16008.404   -16008.404   -16097.653   -16097.653    345.40226    345.40226    36256.617    36256.617   -2483.5564   -2483.5564 
Loop time of 537.023 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.161 ns/day, 149.173 hours/ns, 1.862 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 536.51     | 536.51     | 536.51     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095856   | 0.095856   | 0.095856   |   0.0 |  0.02
Output  | 0.00015636 | 0.00015636 | 0.00015636 |   0.0 |  0.00
Modify  | 0.35493    | 0.35493    | 0.35493    |   0.0 |  0.07
Other   |            | 0.0579     |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128874.0 ave      128874 max      128874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128874
Ave neighs/atom = 64.437000
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 = 333.772972754171, Press = 14.1635021752216
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16008.404   -16008.404   -16097.653   -16097.653    345.40226    345.40226    36256.617    36256.617   -2483.5564   -2483.5564 
    9000   -16011.687   -16011.687   -16089.587   -16089.587    301.48217    301.48217    36167.783    36167.783    2679.0007    2679.0007 
Loop time of 602.126 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.143 ns/day, 167.257 hours/ns, 1.661 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    | 601.52     | 601.52     | 601.52     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10765    | 0.10765    | 0.10765    |   0.0 |  0.02
Output  | 0.00019102 | 0.00019102 | 0.00019102 |   0.0 |  0.00
Modify  | 0.43777    | 0.43777    | 0.43777    |   0.0 |  0.07
Other   |            | 0.06537    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128562.0 ave      128562 max      128562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128562
Ave neighs/atom = 64.281000
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 = 333.730711967386, Press = 3.37962484990433
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16011.687   -16011.687   -16089.587   -16089.587    301.48217    301.48217    36167.783    36167.783    2679.0007    2679.0007 
   10000   -16009.304   -16009.304   -16094.849   -16094.849    331.06953    331.06953    36248.671    36248.671    -1917.454    -1917.454 
Loop time of 560.922 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.154 ns/day, 155.812 hours/ns, 1.783 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    | 560.38     | 560.38     | 560.38     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099252   | 0.099252   | 0.099252   |   0.0 |  0.02
Output  | 0.00016392 | 0.00016392 | 0.00016392 |   0.0 |  0.00
Modify  | 0.38532    | 0.38532    | 0.38532    |   0.0 |  0.07
Other   |            | 0.06027    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128854.0 ave      128854 max      128854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128854
Ave neighs/atom = 64.427000
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 = 333.363992904763, Press = 7.48393741627097
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16009.304   -16009.304   -16094.849   -16094.849    331.06953    331.06953    36248.671    36248.671    -1917.454    -1917.454 
   11000   -16007.173   -16007.173   -16096.209   -16096.209    344.57964    344.57964    36195.507    36195.507    994.69687    994.69687 
Loop time of 594.734 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.145 ns/day, 165.204 hours/ns, 1.681 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    | 594.14     | 594.14     | 594.14     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1044     | 0.1044     | 0.1044     |   0.0 |  0.02
Output  | 0.00021601 | 0.00021601 | 0.00021601 |   0.0 |  0.00
Modify  | 0.42361    | 0.42361    | 0.42361    |   0.0 |  0.07
Other   |            | 0.06337    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128626.0 ave      128626 max      128626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128626
Ave neighs/atom = 64.313000
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 = 333.736499425774, Press = -0.384252895914617
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16007.173   -16007.173   -16096.209   -16096.209    344.57964    344.57964    36195.507    36195.507    994.69687    994.69687 
   12000   -16009.029   -16009.029   -16095.264   -16095.264    333.73707    333.73707    36189.421    36189.421    1422.8863    1422.8863 
Loop time of 596.408 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.145 ns/day, 165.669 hours/ns, 1.677 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    | 595.8      | 595.8      | 595.8      |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10669    | 0.10669    | 0.10669    |   0.0 |  0.02
Output  | 0.0001872  | 0.0001872  | 0.0001872  |   0.0 |  0.00
Modify  | 0.43202    | 0.43202    | 0.43202    |   0.0 |  0.07
Other   |            | 0.06458    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128754.0 ave      128754 max      128754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128754
Ave neighs/atom = 64.377000
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 = 333.372917024851, Press = -2.28596795625575
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16009.029   -16009.029   -16095.264   -16095.264    333.73707    333.73707    36189.421    36189.421    1422.8863    1422.8863 
   13000   -16008.862   -16008.862   -16096.061   -16096.061     337.4716     337.4716    36203.902    36203.902    453.40086    453.40086 
Loop time of 596.768 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.145 ns/day, 165.769 hours/ns, 1.676 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    | 596.16     | 596.16     | 596.16     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10602    | 0.10602    | 0.10602    |   0.0 |  0.02
Output  | 0.00015747 | 0.00015747 | 0.00015747 |   0.0 |  0.00
Modify  | 0.43186    | 0.43186    | 0.43186    |   0.0 |  0.07
Other   |            | 0.06574    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128738.0 ave      128738 max      128738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128738
Ave neighs/atom = 64.369000
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 = 333.191682819015, Press = 14.8408535438508
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16008.862   -16008.862   -16096.061   -16096.061     337.4716     337.4716    36203.902    36203.902    453.40086    453.40086 
   14000   -16009.239   -16009.239   -16094.765   -16094.765    330.99506    330.99506    36217.667    36217.667   -130.53838   -130.53838 
Loop time of 602.26 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.143 ns/day, 167.295 hours/ns, 1.660 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    | 601.64     | 601.64     | 601.64     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10851    | 0.10851    | 0.10851    |   0.0 |  0.02
Output  | 0.00021647 | 0.00021647 | 0.00021647 |   0.0 |  0.00
Modify  | 0.44145    | 0.44145    | 0.44145    |   0.0 |  0.07
Other   |            | 0.0664     |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128708.0 ave      128708 max      128708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128708
Ave neighs/atom = 64.354000
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 = 333.226644710022, Press = -3.29562905338981
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -16009.239   -16009.239   -16094.765   -16094.765    330.99506    330.99506    36217.667    36217.667   -130.53838   -130.53838 
   15000    -16007.79    -16007.79   -16095.965   -16095.965    341.24458    341.24458    36221.461    36221.461   -525.97381   -525.97381 
Loop time of 575.762 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.150 ns/day, 159.934 hours/ns, 1.737 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    | 575.19     | 575.19     | 575.19     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10208    | 0.10208    | 0.10208    |   0.0 |  0.02
Output  | 0.00015826 | 0.00015826 | 0.00015826 |   0.0 |  0.00
Modify  | 0.40336    | 0.40336    | 0.40336    |   0.0 |  0.07
Other   |            | 0.06243    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128694.0 ave      128694 max      128694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128694
Ave neighs/atom = 64.347000
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 = 333.325404111814, Press = 1.03116560718809
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -16007.79    -16007.79   -16095.965   -16095.965    341.24458    341.24458    36221.461    36221.461   -525.97381   -525.97381 
   16000   -16010.101   -16010.101   -16095.185   -16095.185    329.28389    329.28389    36204.681    36204.681    472.52081    472.52081 
Loop time of 571.729 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.151 ns/day, 158.814 hours/ns, 1.749 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    | 571.17     | 571.17     | 571.17     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10067    | 0.10067    | 0.10067    |   0.0 |  0.02
Output  | 0.00023923 | 0.00023923 | 0.00023923 |   0.0 |  0.00
Modify  | 0.39563    | 0.39563    | 0.39563    |   0.0 |  0.07
Other   |            | 0.06176    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128696.0 ave      128696 max      128696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128696
Ave neighs/atom = 64.348000
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 = 333.322810858166, Press = 4.17936693225251
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -16010.101   -16010.101   -16095.185   -16095.185    329.28389    329.28389    36204.681    36204.681    472.52081    472.52081 
   17000   -16008.444   -16008.444   -16093.221   -16093.221    328.09427    328.09427    36197.337    36197.337    1026.6126    1026.6126 
Loop time of 576.9 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.150 ns/day, 160.250 hours/ns, 1.733 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    | 576.34     | 576.34     | 576.34     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1019     | 0.1019     | 0.1019     |   0.0 |  0.02
Output  | 0.00015708 | 0.00015708 | 0.00015708 |   0.0 |  0.00
Modify  | 0.40065    | 0.40065    | 0.40065    |   0.0 |  0.07
Other   |            | 0.06213    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128756.0 ave      128756 max      128756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128756
Ave neighs/atom = 64.378000
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 = 333.353746076034, Press = -2.36663778595346
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -16008.444   -16008.444   -16093.221   -16093.221    328.09427    328.09427    36197.337    36197.337    1026.6126    1026.6126 
   18000   -16010.692   -16010.692   -16094.082   -16094.082    322.72563    322.72563    36230.962    36230.962   -984.73052   -984.73052 
Loop time of 604.413 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.143 ns/day, 167.893 hours/ns, 1.654 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    | 603.8      | 603.8      | 603.8      |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10803    | 0.10803    | 0.10803    |   0.0 |  0.02
Output  | 0.00019742 | 0.00019742 | 0.00019742 |   0.0 |  0.00
Modify  | 0.44356    | 0.44356    | 0.44356    |   0.0 |  0.07
Other   |            | 0.06527    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128826.0 ave      128826 max      128826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128826
Ave neighs/atom = 64.413000
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 = 333.385836101222, Press = 5.03911852663575
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -16010.692   -16010.692   -16094.082   -16094.082    322.72563    322.72563    36230.962    36230.962   -984.73052   -984.73052 
   19000   -16009.427   -16009.427   -16095.764   -16095.764    334.13365    334.13365    36213.467    36213.467   -219.79642   -219.79642 
Loop time of 604.229 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.143 ns/day, 167.841 hours/ns, 1.655 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    | 603.62     | 603.62     | 603.62     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10655    | 0.10655    | 0.10655    |   0.0 |  0.02
Output  | 0.00023396 | 0.00023396 | 0.00023396 |   0.0 |  0.00
Modify  | 0.43941    | 0.43941    | 0.43941    |   0.0 |  0.07
Other   |            | 0.06527    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128766.0 ave      128766 max      128766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128766
Ave neighs/atom = 64.383000
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 = 333.337967818809, Press = -0.701778540102846
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -16009.427   -16009.427   -16095.764   -16095.764    334.13365    334.13365    36213.467    36213.467   -219.79642   -219.79642 
   20000    -16006.61    -16006.61   -16089.707   -16089.707    321.59376    321.59376    36240.655    36240.655   -1062.6839   -1062.6839 
Loop time of 607.462 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.142 ns/day, 168.739 hours/ns, 1.646 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    | 606.84     | 606.84     | 606.84     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10563    | 0.10563    | 0.10563    |   0.0 |  0.02
Output  | 0.0002055  | 0.0002055  | 0.0002055  |   0.0 |  0.00
Modify  | 0.44743    | 0.44743    | 0.44743    |   0.0 |  0.07
Other   |            | 0.06564    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128794.0 ave      128794 max      128794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128794
Ave neighs/atom = 64.397000
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 = 333.443520211055, Press = -0.991326945525988
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -16006.61    -16006.61   -16089.707   -16089.707    321.59376    321.59376    36240.655    36240.655   -1062.6839   -1062.6839 
   21000   -16011.396   -16011.396    -16098.99    -16098.99    338.99778    338.99778     36201.86     36201.86    254.22954    254.22954 
Loop time of 598.171 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.144 ns/day, 166.159 hours/ns, 1.672 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    | 597.57     | 597.57     | 597.57     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10491    | 0.10491    | 0.10491    |   0.0 |  0.02
Output  | 0.00024512 | 0.00024512 | 0.00024512 |   0.0 |  0.00
Modify  | 0.43111    | 0.43111    | 0.43111    |   0.0 |  0.07
Other   |            | 0.06482    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128884.0 ave      128884 max      128884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128884
Ave neighs/atom = 64.442000
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 = 333.406667679759, Press = 2.56859687979912
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -16011.396   -16011.396    -16098.99    -16098.99    338.99778    338.99778     36201.86     36201.86    254.22954    254.22954 
   22000   -16006.445   -16006.445   -16092.633   -16092.633    333.55673    333.55673    36229.868    36229.868    -659.9775    -659.9775 
Loop time of 602.048 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.144 ns/day, 167.236 hours/ns, 1.661 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 601.44     | 601.44     | 601.44     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10731    | 0.10731    | 0.10731    |   0.0 |  0.02
Output  | 0.00019826 | 0.00019826 | 0.00019826 |   0.0 |  0.00
Modify  | 0.43581    | 0.43581    | 0.43581    |   0.0 |  0.07
Other   |            | 0.06542    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128662.0 ave      128662 max      128662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128662
Ave neighs/atom = 64.331000
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 = 333.373407438495, Press = 2.32756264503547
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -16006.445   -16006.445   -16092.633   -16092.633    333.55673    333.55673    36229.868    36229.868    -659.9775    -659.9775 
   23000   -16009.642   -16009.642   -16092.306   -16092.306    319.91881    319.91881    36210.517    36210.517    244.05057    244.05057 
Loop time of 611.63 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.141 ns/day, 169.897 hours/ns, 1.635 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    | 611.01     | 611.01     | 611.01     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10684    | 0.10684    | 0.10684    |   0.0 |  0.02
Output  | 0.00019882 | 0.00019882 | 0.00019882 |   0.0 |  0.00
Modify  | 0.44727    | 0.44727    | 0.44727    |   0.0 |  0.07
Other   |            | 0.06572    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128708.0 ave      128708 max      128708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128708
Ave neighs/atom = 64.354000
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 = 333.30005346297, Press = 1.46238722755351
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -16009.642   -16009.642   -16092.306   -16092.306    319.91881    319.91881    36210.517    36210.517    244.05057    244.05057 
   24000   -16013.073   -16013.073   -16096.308   -16096.308     322.1284     322.1284    36217.906    36217.906   -490.49439   -490.49439 
Loop time of 602.361 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.143 ns/day, 167.323 hours/ns, 1.660 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    | 601.75     | 601.75     | 601.75     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10631    | 0.10631    | 0.10631    |   0.0 |  0.02
Output  | 0.00015707 | 0.00015707 | 0.00015707 |   0.0 |  0.00
Modify  | 0.43694    | 0.43694    | 0.43694    |   0.0 |  0.07
Other   |            | 0.06655    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128834.0 ave      128834 max      128834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128834
Ave neighs/atom = 64.417000
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
36213.1800922228

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0