# 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 2.86696694791317*${_u_distance}
variable latticeconst_converted equal 2.86696694791317*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86696694791317
Lattice spacing in x,y,z = 2.8669669 2.8669669 2.8669669
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 (28.669669 28.669669 28.669669)
  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 (28.669669 28.669669 28.669669)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

kim_interactions Fe

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

kim interactions Fe
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000
pair_coeff * * Fe
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23565.0333387724    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23565.0333387724/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23565.0333387724/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23565.0333387724/(1*1*${_u_distance})
variable      V0_metal equal 23565.0333387724/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23565.0333387724*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23565.0333387724 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_715003088863_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7922.9895   -7922.9895   -8009.0725   -8009.0725       333.15       333.15    23565.033    23565.033    3901.8154    3901.8154 
    1000   -7968.3521   -7968.3521    -8053.878    -8053.878     330.9944     330.9944    21653.618    21653.618    1017.1584    1017.1584 
Loop time of 32.1839 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.685 ns/day, 8.940 hours/ns, 31.071 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    | 31.483     | 31.483     | 31.483     |   0.0 | 97.82
Neigh   | 0.14295    | 0.14295    | 0.14295    |   0.0 |  0.44
Comm    | 0.1313     | 0.1313     | 0.1313     |   0.0 |  0.41
Output  | 0.0002042  | 0.0002042  | 0.0002042  |   0.0 |  0.00
Modify  | 0.35923    | 0.35923    | 0.35923    |   0.0 |  1.12
Other   |            | 0.06671    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5469.00 ave        5469 max        5469 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:      332696.0 ave      332696 max      332696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 332696
Ave neighs/atom = 166.34800
Neighbor list builds = 3
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7968.3521   -7968.3521    -8053.878    -8053.878     330.9944     330.9944    21653.618    21653.618    1017.1584    1017.1584 
    2000   -7994.3311   -7994.3311   -8078.7131   -8078.7131    326.56714    326.56714    21635.557    21635.557   -44.335142   -44.335142 
Loop time of 32.1288 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.689 ns/day, 8.925 hours/ns, 31.125 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    | 31.489     | 31.489     | 31.489     |   0.0 | 98.01
Neigh   | 0.09498    | 0.09498    | 0.09498    |   0.0 |  0.30
Comm    | 0.12741    | 0.12741    | 0.12741    |   0.0 |  0.40
Output  | 0.00019119 | 0.00019119 | 0.00019119 |   0.0 |  0.00
Modify  | 0.3513     | 0.3513     | 0.3513     |   0.0 |  1.09
Other   |            | 0.06613    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5451.00 ave        5451 max        5451 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:      331660.0 ave      331660 max      331660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331660
Ave neighs/atom = 165.83000
Neighbor list builds = 2
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7994.3311   -7994.3311   -8078.7131   -8078.7131    326.56714    326.56714    21635.557    21635.557   -44.335142   -44.335142 
    3000   -8004.7252   -8004.7252    -8090.064    -8090.064    330.26992    330.26992    21605.949    21605.949    1007.5363    1007.5363 
Loop time of 31.8434 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.713 ns/day, 8.845 hours/ns, 31.404 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    | 31.256     | 31.256     | 31.256     |   0.0 | 98.16
Neigh   | 0.047488   | 0.047488   | 0.047488   |   0.0 |  0.15
Comm    | 0.125      | 0.125      | 0.125      |   0.0 |  0.39
Output  | 0.0001867  | 0.0001867  | 0.0001867  |   0.0 |  0.00
Modify  | 0.34792    | 0.34792    | 0.34792    |   0.0 |  1.09
Other   |            | 0.06633    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5445.00 ave        5445 max        5445 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:      330940.0 ave      330940 max      330940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330940
Ave neighs/atom = 165.47000
Neighbor list builds = 1
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8004.7252   -8004.7252    -8090.064    -8090.064    330.26992    330.26992    21605.949    21605.949    1007.5363    1007.5363 
    4000   -8002.5289   -8002.5289   -8089.6928   -8089.6928    337.33331    337.33331    21618.764    21618.764    1605.7775    1605.7775 
Loop time of 33.3618 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.590 ns/day, 9.267 hours/ns, 29.974 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    | 32.802     | 32.802     | 32.802     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12857    | 0.12857    | 0.12857    |   0.0 |  0.39
Output  | 0.00018903 | 0.00018903 | 0.00018903 |   0.0 |  0.00
Modify  | 0.36467    | 0.36467    | 0.36467    |   0.0 |  1.09
Other   |            | 0.06666    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5442.00 ave        5442 max        5442 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:      331710.0 ave      331710 max      331710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331710
Ave neighs/atom = 165.85500
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8002.5289   -8002.5289   -8089.6928   -8089.6928    337.33331    337.33331    21618.764    21618.764    1605.7775    1605.7775 
    5000   -8007.5954   -8007.5954   -8093.1298   -8093.1298    331.02706    331.02706    21601.587    21601.587    2287.8166    2287.8166 
Loop time of 31.53 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.740 ns/day, 8.758 hours/ns, 31.716 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    | 30.99      | 30.99      | 30.99      |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12317    | 0.12317    | 0.12317    |   0.0 |  0.39
Output  | 0.00015142 | 0.00015142 | 0.00015142 |   0.0 |  0.00
Modify  | 0.34965    | 0.34965    | 0.34965    |   0.0 |  1.11
Other   |            | 0.06665    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5430.00 ave        5430 max        5430 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:      331850.0 ave      331850 max      331850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331850
Ave neighs/atom = 165.92500
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 = 332.282415451621, Press = 671.104474442606
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8007.5954   -8007.5954   -8093.1298   -8093.1298    331.02706    331.02706    21601.587    21601.587    2287.8166    2287.8166 
    6000   -8007.2335   -8007.2335   -8093.7003   -8093.7003    334.63554    334.63554    21655.435    21655.435   -776.48189   -776.48189 
Loop time of 32.5629 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.653 ns/day, 9.045 hours/ns, 30.710 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    | 31.998     | 31.998     | 31.998     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12571    | 0.12571    | 0.12571    |   0.0 |  0.39
Output  | 0.00015039 | 0.00015039 | 0.00015039 |   0.0 |  0.00
Modify  | 0.37298    | 0.37298    | 0.37298    |   0.0 |  1.15
Other   |            | 0.06567    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5406.00 ave        5406 max        5406 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:      332222.0 ave      332222 max      332222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 332222
Ave neighs/atom = 166.11100
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 = 335.045518129134, Press = 35.6206516011588
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8007.2335   -8007.2335   -8093.7003   -8093.7003    334.63554    334.63554    21655.435    21655.435   -776.48189   -776.48189 
    7000   -8004.7291   -8004.7291   -8090.3128   -8090.3128    331.21759    331.21759    21655.166    21655.166   -458.15426   -458.15426 
Loop time of 33.1746 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.604 ns/day, 9.215 hours/ns, 30.144 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    | 32.596     | 32.596     | 32.596     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1289     | 0.1289     | 0.1289     |   0.0 |  0.39
Output  | 0.00015549 | 0.00015549 | 0.00015549 |   0.0 |  0.00
Modify  | 0.38253    | 0.38253    | 0.38253    |   0.0 |  1.15
Other   |            | 0.06657    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5427.00 ave        5427 max        5427 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:      331218.0 ave      331218 max      331218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331218
Ave neighs/atom = 165.60900
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 = 333.68495175558, Press = -6.11611292456374
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8004.7291   -8004.7291   -8090.3128   -8090.3128    331.21759    331.21759    21655.166    21655.166   -458.15426   -458.15426 
    8000   -8003.6831   -8003.6831   -8089.2808   -8089.2808     331.2718     331.2718    21674.059    21674.059   -276.50404   -276.50404 
Loop time of 32.2574 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.678 ns/day, 8.960 hours/ns, 31.001 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    | 31.694     | 31.694     | 31.694     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12532    | 0.12532    | 0.12532    |   0.0 |  0.39
Output  | 0.00015322 | 0.00015322 | 0.00015322 |   0.0 |  0.00
Modify  | 0.37254    | 0.37254    | 0.37254    |   0.0 |  1.15
Other   |            | 0.06547    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5417.00 ave        5417 max        5417 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:      331262.0 ave      331262 max      331262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331262
Ave neighs/atom = 165.63100
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 = 333.417085841453, Press = -8.1709936828223
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8003.6831   -8003.6831   -8089.2808   -8089.2808     331.2718     331.2718    21674.059    21674.059   -276.50404   -276.50404 
    9000   -8006.4352   -8006.4352   -8093.2068   -8093.2068    335.81502    335.81502    21658.589    21658.589   -690.34092   -690.34092 
Loop time of 33.5021 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.579 ns/day, 9.306 hours/ns, 29.849 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    | 32.926     | 32.926     | 32.926     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12795    | 0.12795    | 0.12795    |   0.0 |  0.38
Output  | 0.0001524  | 0.0001524  | 0.0001524  |   0.0 |  0.00
Modify  | 0.38241    | 0.38241    | 0.38241    |   0.0 |  1.14
Other   |            | 0.06605    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5419.00 ave        5419 max        5419 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:      330706.0 ave      330706 max      330706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330706
Ave neighs/atom = 165.35300
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 = 333.057355525016, Press = 12.2906137417781
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8006.4352   -8006.4352   -8093.2068   -8093.2068    335.81502    335.81502    21658.589    21658.589   -690.34092   -690.34092 
   10000   -8003.6057   -8003.6057   -8090.7375   -8090.7375     337.2093     337.2093    21648.098    21648.098    520.35432    520.35432 
Loop time of 33.2911 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.595 ns/day, 9.248 hours/ns, 30.038 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    | 32.714     | 32.714     | 32.714     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1278     | 0.1278     | 0.1278     |   0.0 |  0.38
Output  | 0.00022013 | 0.00022013 | 0.00022013 |   0.0 |  0.00
Modify  | 0.38367    | 0.38367    | 0.38367    |   0.0 |  1.15
Other   |            | 0.06558    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5425.00 ave        5425 max        5425 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:      331456.0 ave      331456 max      331456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331456
Ave neighs/atom = 165.72800
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 = 333.133473845175, Press = -1.40478986447931
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8003.6057   -8003.6057   -8090.7375   -8090.7375     337.2093     337.2093    21648.098    21648.098    520.35432    520.35432 
   11000   -8011.5588   -8011.5588   -8095.2795   -8095.2795    324.00799    324.00799    21600.734    21600.734     2088.772     2088.772 
Loop time of 32.5037 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.658 ns/day, 9.029 hours/ns, 30.766 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    | 31.937     | 31.937     | 31.937     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12788    | 0.12788    | 0.12788    |   0.0 |  0.39
Output  | 0.00015066 | 0.00015066 | 0.00015066 |   0.0 |  0.00
Modify  | 0.37318    | 0.37318    | 0.37318    |   0.0 |  1.15
Other   |            | 0.06573    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5439.00 ave        5439 max        5439 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:      331372.0 ave      331372 max      331372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331372
Ave neighs/atom = 165.68600
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 = 333.024807114928, Press = -4.59389386448544
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8011.5588   -8011.5588   -8095.2795   -8095.2795    324.00799    324.00799    21600.734    21600.734     2088.772     2088.772 
   12000    -8007.459    -8007.459    -8091.814    -8091.814    326.46261    326.46261    21627.974    21627.974    1970.4281    1970.4281 
Loop time of 34.18 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.528 ns/day, 9.494 hours/ns, 29.257 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    | 33.592     | 33.592     | 33.592     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13148    | 0.13148    | 0.13148    |   0.0 |  0.38
Output  | 0.00019783 | 0.00019783 | 0.00019783 |   0.0 |  0.00
Modify  | 0.38985    | 0.38985    | 0.38985    |   0.0 |  1.14
Other   |            | 0.06602    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5433.00 ave        5433 max        5433 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:      332284.0 ave      332284 max      332284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 332284
Ave neighs/atom = 166.14200
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 = 332.49322085413, Press = -7.66304780240736
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -8007.459    -8007.459    -8091.814    -8091.814    326.46261    326.46261    21627.974    21627.974    1970.4281    1970.4281 
   13000   -8007.9253   -8007.9253   -8093.3672   -8093.3672    330.66918    330.66918    21635.775    21635.775    185.76484    185.76484 
Loop time of 32.401 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.667 ns/day, 9.000 hours/ns, 30.863 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    | 31.83      | 31.83      | 31.83      |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12692    | 0.12692    | 0.12692    |   0.0 |  0.39
Output  | 0.00015256 | 0.00015256 | 0.00015256 |   0.0 |  0.00
Modify  | 0.37804    | 0.37804    | 0.37804    |   0.0 |  1.17
Other   |            | 0.0654     |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5425.00 ave        5425 max        5425 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:      331648.0 ave      331648 max      331648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331648
Ave neighs/atom = 165.82400
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 = 332.670958637209, Press = 4.02734968773452
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8007.9253   -8007.9253   -8093.3672   -8093.3672    330.66918    330.66918    21635.775    21635.775    185.76484    185.76484 
   14000   -8006.9017   -8006.9017   -8094.0136   -8094.0136    337.13199    337.13199    21680.144    21680.144   -2131.2898   -2131.2898 
Loop time of 33.0725 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.612 ns/day, 9.187 hours/ns, 30.237 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    | 32.497     | 32.497     | 32.497     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1274     | 0.1274     | 0.1274     |   0.0 |  0.39
Output  | 0.00015426 | 0.00015426 | 0.00015426 |   0.0 |  0.00
Modify  | 0.38252    | 0.38252    | 0.38252    |   0.0 |  1.16
Other   |            | 0.06591    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5435.00 ave        5435 max        5435 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:      331740.0 ave      331740 max      331740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331740
Ave neighs/atom = 165.87000
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 = 332.5360309125, Press = 4.07786688405915
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8006.9017   -8006.9017   -8094.0136   -8094.0136    337.13199    337.13199    21680.144    21680.144   -2131.2898   -2131.2898 
   15000   -8004.8575   -8004.8575    -8093.434    -8093.434    342.80018    342.80018    21605.122    21605.122    3062.5124    3062.5124 
Loop time of 32.547 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.655 ns/day, 9.041 hours/ns, 30.725 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    | 31.974     | 31.974     | 31.974     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12724    | 0.12724    | 0.12724    |   0.0 |  0.39
Output  | 0.00015129 | 0.00015129 | 0.00015129 |   0.0 |  0.00
Modify  | 0.37858    | 0.37858    | 0.37858    |   0.0 |  1.16
Other   |            | 0.06657    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5424.00 ave        5424 max        5424 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:      330862.0 ave      330862 max      330862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330862
Ave neighs/atom = 165.43100
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 = 332.73327851064, Press = -3.17971204575442
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8004.8575   -8004.8575    -8093.434    -8093.434    342.80018    342.80018    21605.122    21605.122    3062.5124    3062.5124 
   16000   -8007.6824   -8007.6824   -8093.7678   -8093.7678    333.15937    333.15937    21605.669    21605.669    2290.5339    2290.5339 
Loop time of 32.9054 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.626 ns/day, 9.140 hours/ns, 30.390 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    | 32.336     | 32.336     | 32.336     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12709    | 0.12709    | 0.12709    |   0.0 |  0.39
Output  | 0.00014768 | 0.00014768 | 0.00014768 |   0.0 |  0.00
Modify  | 0.37724    | 0.37724    | 0.37724    |   0.0 |  1.15
Other   |            | 0.06519    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5413.00 ave        5413 max        5413 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:      332158.0 ave      332158 max      332158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 332158
Ave neighs/atom = 166.07900
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 = 332.880017219561, Press = 4.96508211881627
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8007.6824   -8007.6824   -8093.7678   -8093.7678    333.15937    333.15937    21605.669    21605.669    2290.5339    2290.5339 
   17000   -8002.1144   -8002.1144   -8090.8172   -8090.8172    343.28873    343.28873    21691.953    21691.953   -1038.7488   -1038.7488 
Loop time of 32.1923 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.684 ns/day, 8.942 hours/ns, 31.063 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    | 31.635     | 31.635     | 31.635     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12464    | 0.12464    | 0.12464    |   0.0 |  0.39
Output  | 0.00017402 | 0.00017402 | 0.00017402 |   0.0 |  0.00
Modify  | 0.36727    | 0.36727    | 0.36727    |   0.0 |  1.14
Other   |            | 0.06534    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5404.00 ave        5404 max        5404 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:      332042.0 ave      332042 max      332042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 332042
Ave neighs/atom = 166.02100
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 = 333.137542002471, Press = 6.21609315916321
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8002.1144   -8002.1144   -8090.8172   -8090.8172    343.28873    343.28873    21691.953    21691.953   -1038.7488   -1038.7488 
   18000    -8006.129    -8006.129   -8092.2163   -8092.2163    333.16694    333.16694    21640.679    21640.679    477.26287    477.26287 
Loop time of 33.1837 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.604 ns/day, 9.218 hours/ns, 30.135 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    | 32.605     | 32.605     | 32.605     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12969    | 0.12969    | 0.12969    |   0.0 |  0.39
Output  | 0.00015404 | 0.00015404 | 0.00015404 |   0.0 |  0.00
Modify  | 0.38318    | 0.38318    | 0.38318    |   0.0 |  1.15
Other   |            | 0.06577    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5445.00 ave        5445 max        5445 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:      330780.0 ave      330780 max      330780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330780
Ave neighs/atom = 165.39000
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 = 333.19846525501, Press = 1.78334822985465
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -8006.129    -8006.129   -8092.2163   -8092.2163    333.16694    333.16694    21640.679    21640.679    477.26287    477.26287 
   19000   -8005.1621   -8005.1621    -8089.367    -8089.367    325.88139    325.88139    21675.324    21675.324   -471.56337   -471.56337 
Loop time of 31.6302 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.732 ns/day, 8.786 hours/ns, 31.615 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    | 31.076     | 31.076     | 31.076     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12366    | 0.12366    | 0.12366    |   0.0 |  0.39
Output  | 0.00021041 | 0.00021041 | 0.00021041 |   0.0 |  0.00
Modify  | 0.36407    | 0.36407    | 0.36407    |   0.0 |  1.15
Other   |            | 0.06602    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5426.00 ave        5426 max        5426 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:      331606.0 ave      331606 max      331606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331606
Ave neighs/atom = 165.80300
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 = 333.419552713286, Press = 3.66909897327618
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8005.1621   -8005.1621    -8089.367    -8089.367    325.88139    325.88139    21675.324    21675.324   -471.56337   -471.56337 
   20000   -8005.6048   -8005.6048   -8092.5932   -8092.5932    336.65434    336.65434    21624.043    21624.043    760.64769    760.64769 
Loop time of 32.6718 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.644 ns/day, 9.075 hours/ns, 30.607 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    | 32.106     | 32.106     | 32.106     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12535    | 0.12535    | 0.12535    |   0.0 |  0.38
Output  | 0.00019491 | 0.00019491 | 0.00019491 |   0.0 |  0.00
Modify  | 0.37383    | 0.37383    | 0.37383    |   0.0 |  1.14
Other   |            | 0.06598    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5413.00 ave        5413 max        5413 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:      331102.0 ave      331102 max      331102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331102
Ave neighs/atom = 165.55100
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 = 333.296110799234, Press = -5.14709404741932
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8005.6048   -8005.6048   -8092.5932   -8092.5932    336.65434    336.65434    21624.043    21624.043    760.64769    760.64769 
   21000   -8010.4306   -8010.4306    -8095.826    -8095.826    330.48905    330.48905    21664.393    21664.393   -2117.8296   -2117.8296 
Loop time of 32.4727 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.661 ns/day, 9.020 hours/ns, 30.795 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    | 31.907     | 31.907     | 31.907     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12537    | 0.12537    | 0.12537    |   0.0 |  0.39
Output  | 0.00015401 | 0.00015401 | 0.00015401 |   0.0 |  0.00
Modify  | 0.37485    | 0.37485    | 0.37485    |   0.0 |  1.15
Other   |            | 0.06528    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5407.00 ave        5407 max        5407 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:      331954.0 ave      331954 max      331954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331954
Ave neighs/atom = 165.97700
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 = 333.223989296037, Press = 1.2527707195513
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8010.4306   -8010.4306    -8095.826    -8095.826    330.48905    330.48905    21664.393    21664.393   -2117.8296   -2117.8296 
   22000   -8005.0878   -8005.0878   -8091.4009   -8091.4009    334.04073    334.04073    21649.008    21649.008    1372.2109    1372.2109 
Loop time of 32.761 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.637 ns/day, 9.100 hours/ns, 30.524 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    | 32.19      | 32.19      | 32.19      |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12687    | 0.12687    | 0.12687    |   0.0 |  0.39
Output  | 0.00015352 | 0.00015352 | 0.00015352 |   0.0 |  0.00
Modify  | 0.37824    | 0.37824    | 0.37824    |   0.0 |  1.15
Other   |            | 0.06595    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5410.00 ave        5410 max        5410 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:      331258.0 ave      331258 max      331258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331258
Ave neighs/atom = 165.62900
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 = 333.069084402725, Press = -3.8238298774455
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8005.0878   -8005.0878   -8091.4009   -8091.4009    334.04073    334.04073    21649.008    21649.008    1372.2109    1372.2109 
   23000   -8006.6844   -8006.6844   -8092.7164   -8092.7164    332.95266    332.95266    21607.252    21607.252    3271.5186    3271.5186 
Loop time of 32.4234 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.665 ns/day, 9.006 hours/ns, 30.842 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    | 31.851     | 31.851     | 31.851     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12714    | 0.12714    | 0.12714    |   0.0 |  0.39
Output  | 0.00020542 | 0.00020542 | 0.00020542 |   0.0 |  0.00
Modify  | 0.37904    | 0.37904    | 0.37904    |   0.0 |  1.17
Other   |            | 0.06591    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5400.00 ave        5400 max        5400 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:      331400.0 ave      331400 max      331400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331400
Ave neighs/atom = 165.70000
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 = 332.964257671576, Press = 2.76136051553669
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8006.6844   -8006.6844   -8092.7164   -8092.7164    332.95266    332.95266    21607.252    21607.252    3271.5186    3271.5186 
   24000   -8007.9513   -8007.9513   -8090.1744   -8090.1744    318.21214    318.21214    21704.663    21704.663   -3968.5253   -3968.5253 
Loop time of 32.3034 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.675 ns/day, 8.973 hours/ns, 30.957 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    | 31.737     | 31.737     | 31.737     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12652    | 0.12652    | 0.12652    |   0.0 |  0.39
Output  | 0.00019599 | 0.00019599 | 0.00019599 |   0.0 |  0.00
Modify  | 0.37375    | 0.37375    | 0.37375    |   0.0 |  1.16
Other   |            | 0.06612    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5435.00 ave        5435 max        5435 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:      331980.0 ave      331980 max      331980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331980
Ave neighs/atom = 165.99000
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 = 332.894092563375, Press = 1.6222246371626
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8007.9513   -8007.9513   -8090.1744   -8090.1744    318.21214    318.21214    21704.663    21704.663   -3968.5253   -3968.5253 
   25000   -8003.8811   -8003.8811   -8091.4369   -8091.4369     338.8501     338.8501    21670.658    21670.658   -1955.3171   -1955.3171 
Loop time of 32.1294 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.689 ns/day, 8.925 hours/ns, 31.124 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    | 31.567     | 31.567     | 31.567     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12613    | 0.12613    | 0.12613    |   0.0 |  0.39
Output  | 0.00018817 | 0.00018817 | 0.00018817 |   0.0 |  0.00
Modify  | 0.37061    | 0.37061    | 0.37061    |   0.0 |  1.15
Other   |            | 0.06565    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5402.00 ave        5402 max        5402 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:      330576.0 ave      330576 max      330576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330576
Ave neighs/atom = 165.28800
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
21649.276705211

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0