# 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 3.9173715263605122*${_u_distance}
variable latticeconst_converted equal 3.9173715263605122*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.91737152636051
Lattice spacing in x,y,z = 3.9173715 3.9173715 3.9173715
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 (39.173715 39.173715 39.173715)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (39.173715 39.173715 39.173715)
  create_atoms CPU = 0.005 seconds

variable mass_converted equal 195.078*${_u_mass}
variable mass_converted equal 195.078*1

kim_interactions Pt

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

kim interactions Pt
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_001
pair_coeff * * Pt
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 195.078

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 60115.198698193    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.198698193/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.198698193/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.198698193/(1*1*${_u_distance})
variable      V0_metal equal 60115.198698193/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60115.198698193*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60115.198698193 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_793141037706_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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -22907.791   -22907.791       -23080       -23080       333.15       333.15    60115.199    60115.199     3059.775     3059.775 
    1000   -22727.252   -22727.252   -22909.134   -22909.134    351.86297    351.86297      60793.1      60793.1   -3709.8388   -3709.8388 
Loop time of 420.786 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.205 ns/day, 116.885 hours/ns, 2.377 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    | 419.7      | 419.7      | 419.7      |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21344    | 0.21344    | 0.21344    |   0.0 |  0.05
Output  | 0.0002298  | 0.0002298  | 0.0002298  |   0.0 |  0.00
Modify  | 0.76483    | 0.76483    | 0.76483    |   0.0 |  0.18
Other   |            | 0.1078     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      560000.0 ave      560000 max      560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140.00000
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -22727.252   -22727.252   -22909.134   -22909.134    351.86297    351.86297      60793.1      60793.1   -3709.8388   -3709.8388 
    2000   -22736.054   -22736.054   -22913.154   -22913.154    342.61213    342.61213    60708.229    60708.229   -525.31959   -525.31959 
Loop time of 387.166 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.223 ns/day, 107.546 hours/ns, 2.583 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    | 386.23     | 386.23     | 386.23     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19546    | 0.19546    | 0.19546    |   0.0 |  0.05
Output  | 0.00021839 | 0.00021839 | 0.00021839 |   0.0 |  0.00
Modify  | 0.64708    | 0.64708    | 0.64708    |   0.0 |  0.17
Other   |            | 0.09798    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8150.00 ave        8150 max        8150 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:      558358.0 ave      558358 max      558358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558358
Ave neighs/atom = 139.58950
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -22736.054   -22736.054   -22913.154   -22913.154    342.61213    342.61213    60708.229    60708.229   -525.31959   -525.31959 
    3000   -22738.201   -22738.201   -22913.914   -22913.914    339.92749    339.92749    60709.687    60709.687   -759.35235   -759.35235 
Loop time of 436.897 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.198 ns/day, 121.360 hours/ns, 2.289 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    | 435.82     | 435.82     | 435.82     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21421    | 0.21421    | 0.21421    |   0.0 |  0.05
Output  | 0.00027417 | 0.00027417 | 0.00027417 |   0.0 |  0.00
Modify  | 0.7575     | 0.7575     | 0.7575     |   0.0 |  0.17
Other   |            | 0.1068     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8150.00 ave        8150 max        8150 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:      558652.0 ave      558652 max      558652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558652
Ave neighs/atom = 139.66300
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -22738.201   -22738.201   -22913.914   -22913.914    339.92749    339.92749    60709.687    60709.687   -759.35235   -759.35235 
    4000   -22732.743   -22732.743   -22909.708   -22909.708     342.3504     342.3504    60694.946    60694.946    835.29543    835.29543 
Loop time of 413.159 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.209 ns/day, 114.766 hours/ns, 2.420 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    | 412.14     | 412.14     | 412.14     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20471    | 0.20471    | 0.20471    |   0.0 |  0.05
Output  | 0.00025635 | 0.00025635 | 0.00025635 |   0.0 |  0.00
Modify  | 0.70738    | 0.70738    | 0.70738    |   0.0 |  0.17
Other   |            | 0.1038     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8148.00 ave        8148 max        8148 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:      558438.0 ave      558438 max      558438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558438
Ave neighs/atom = 139.60950
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -22732.743   -22732.743   -22909.708   -22909.708     342.3504     342.3504    60694.946    60694.946    835.29543    835.29543 
    5000   -22738.273   -22738.273   -22906.813   -22906.813    326.05207    326.05207    60703.787    60703.787    378.62594    378.62594 
Loop time of 427.514 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.202 ns/day, 118.754 hours/ns, 2.339 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    | 426.44     | 426.44     | 426.44     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2121     | 0.2121     | 0.2121     |   0.0 |  0.05
Output  | 0.00021257 | 0.00021257 | 0.00021257 |   0.0 |  0.00
Modify  | 0.75317    | 0.75317    | 0.75317    |   0.0 |  0.18
Other   |            | 0.1044     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8161.00 ave        8161 max        8161 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:      558632.0 ave      558632 max      558632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558632
Ave neighs/atom = 139.65800
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 = 335.649612791576, Press = 323.63786898314
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -22738.273   -22738.273   -22906.813   -22906.813    326.05207    326.05207    60703.787    60703.787    378.62594    378.62594 
    6000   -22737.637   -22737.637    -22911.02    -22911.02    335.41965    335.41965    60683.166    60683.166    957.10027    957.10027 
Loop time of 445.369 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.194 ns/day, 123.714 hours/ns, 2.245 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 444.24     | 444.24     | 444.24     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21594    | 0.21594    | 0.21594    |   0.0 |  0.05
Output  | 0.00017809 | 0.00017809 | 0.00017809 |   0.0 |  0.00
Modify  | 0.80809    | 0.80809    | 0.80809    |   0.0 |  0.18
Other   |            | 0.1083     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8139.00 ave        8139 max        8139 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:      558372.0 ave      558372 max      558372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558372
Ave neighs/atom = 139.59300
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 = 333.595166212031, Press = -13.4419609754536
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -22737.637   -22737.637    -22911.02    -22911.02    335.41965    335.41965    60683.166    60683.166    957.10027    957.10027 
    7000   -22733.996   -22733.996    -22907.92    -22907.92    336.46829    336.46829    60721.483    60721.483   -450.13215   -450.13215 
Loop time of 432.422 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.200 ns/day, 120.117 hours/ns, 2.313 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    | 431.33     | 431.33     | 431.33     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21199    | 0.21199    | 0.21199    |   0.0 |  0.05
Output  | 0.00017901 | 0.00017901 | 0.00017901 |   0.0 |  0.00
Modify  | 0.77703    | 0.77703    | 0.77703    |   0.0 |  0.18
Other   |            | 0.1074     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8162.00 ave        8162 max        8162 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:      558626.0 ave      558626 max      558626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558626
Ave neighs/atom = 139.65650
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 = 332.972777795436, Press = 0.691575955609016
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -22733.996   -22733.996    -22907.92    -22907.92    336.46829    336.46829    60721.483    60721.483   -450.13215   -450.13215 
    8000   -22738.779   -22738.779   -22910.184   -22910.184    331.59345    331.59345    60701.368    60701.368    246.58344    246.58344 
Loop time of 415.049 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.208 ns/day, 115.291 hours/ns, 2.409 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    | 414.01     | 414.01     | 414.01     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20672    | 0.20672    | 0.20672    |   0.0 |  0.05
Output  | 0.00017643 | 0.00017643 | 0.00017643 |   0.0 |  0.00
Modify  | 0.73393    | 0.73393    | 0.73393    |   0.0 |  0.18
Other   |            | 0.1019     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8160.00 ave        8160 max        8160 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:      558404.0 ave      558404 max      558404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558404
Ave neighs/atom = 139.60100
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 = 333.230955676807, Press = -15.108960094374
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -22738.779   -22738.779   -22910.184   -22910.184    331.59345    331.59345    60701.368    60701.368    246.58344    246.58344 
    9000   -22732.156   -22732.156   -22908.229   -22908.229     340.6235     340.6235    60665.572    60665.572    2131.3378    2131.3378 
Loop time of 387.053 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.223 ns/day, 107.515 hours/ns, 2.584 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    | 386.09     | 386.09     | 386.09     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19543    | 0.19543    | 0.19543    |   0.0 |  0.05
Output  | 0.00021946 | 0.00021946 | 0.00021946 |   0.0 |  0.00
Modify  | 0.67107    | 0.67107    | 0.67107    |   0.0 |  0.17
Other   |            | 0.09734    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8155.00 ave        8155 max        8155 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:      558582.0 ave      558582 max      558582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558582
Ave neighs/atom = 139.64550
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 = 333.42133223513, Press = 5.19285225788936
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -22732.156   -22732.156   -22908.229   -22908.229     340.6235     340.6235    60665.572    60665.572    2131.3378    2131.3378 
   10000   -22738.882   -22738.882   -22909.913   -22909.913    330.87115    330.87115    60748.361    60748.361   -1982.6288   -1982.6288 
Loop time of 397.406 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.217 ns/day, 110.391 hours/ns, 2.516 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    | 396.41     | 396.41     | 396.41     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19957    | 0.19957    | 0.19957    |   0.0 |  0.05
Output  | 0.00019008 | 0.00019008 | 0.00019008 |   0.0 |  0.00
Modify  | 0.69655    | 0.69655    | 0.69655    |   0.0 |  0.18
Other   |            | 0.099      |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8162.00 ave        8162 max        8162 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:      558544.0 ave      558544 max      558544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558544
Ave neighs/atom = 139.63600
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 = 333.762932320778, Press = -4.45651395532528
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -22738.882   -22738.882   -22909.913   -22909.913    330.87115    330.87115    60748.361    60748.361   -1982.6288   -1982.6288 
   11000   -22732.407   -22732.407    -22906.03    -22906.03      335.886      335.886    60700.946    60700.946    836.70187    836.70187 
Loop time of 453.229 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.191 ns/day, 125.897 hours/ns, 2.206 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    | 452.08     | 452.08     | 452.08     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21856    | 0.21856    | 0.21856    |   0.0 |  0.05
Output  | 0.00018013 | 0.00018013 | 0.00018013 |   0.0 |  0.00
Modify  | 0.82428    | 0.82428    | 0.82428    |   0.0 |  0.18
Other   |            | 0.1091     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8137.00 ave        8137 max        8137 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:      558394.0 ave      558394 max      558394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558394
Ave neighs/atom = 139.59850
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 = 333.640664129315, Press = -11.2879586361081
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -22732.407   -22732.407    -22906.03    -22906.03      335.886      335.886    60700.946    60700.946    836.70187    836.70187 
   12000   -22738.944   -22738.944   -22911.471   -22911.471    333.76538    333.76538    60711.355    60711.355   -379.76217   -379.76217 
Loop time of 457.403 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.189 ns/day, 127.056 hours/ns, 2.186 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    | 456.25     | 456.25     | 456.25     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22075    | 0.22075    | 0.22075    |   0.0 |  0.05
Output  | 0.00021774 | 0.00021774 | 0.00021774 |   0.0 |  0.00
Modify  | 0.82438    | 0.82438    | 0.82438    |   0.0 |  0.18
Other   |            | 0.1102     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8131.00 ave        8131 max        8131 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:      558404.0 ave      558404 max      558404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558404
Ave neighs/atom = 139.60100
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 = 333.659029211915, Press = 4.76177958306464
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -22738.944   -22738.944   -22911.471   -22911.471    333.76538    333.76538    60711.355    60711.355   -379.76217   -379.76217 
   13000   -22732.392   -22732.392   -22907.011   -22907.011    337.81262    337.81262    60758.533    60758.533   -1947.3756   -1947.3756 
Loop time of 448.398 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.193 ns/day, 124.555 hours/ns, 2.230 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    | 447.25     | 447.25     | 447.25     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21848    | 0.21848    | 0.21848    |   0.0 |  0.05
Output  | 0.00024794 | 0.00024794 | 0.00024794 |   0.0 |  0.00
Modify  | 0.81703    | 0.81703    | 0.81703    |   0.0 |  0.18
Other   |            | 0.108      |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8151.00 ave        8151 max        8151 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:      558526.0 ave      558526 max      558526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558526
Ave neighs/atom = 139.63150
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 = 333.780196737432, Press = -1.52451493687029
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -22732.392   -22732.392   -22907.011   -22907.011    337.81262    337.81262    60758.533    60758.533   -1947.3756   -1947.3756 
   14000   -22736.755   -22736.755   -22909.382   -22909.382    333.95995    333.95995    60678.921    60678.921    1273.6666    1273.6666 
Loop time of 457.044 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.189 ns/day, 126.957 hours/ns, 2.188 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    | 455.89     | 455.89     | 455.89     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21944    | 0.21944    | 0.21944    |   0.0 |  0.05
Output  | 0.00018835 | 0.00018835 | 0.00018835 |   0.0 |  0.00
Modify  | 0.82914    | 0.82914    | 0.82914    |   0.0 |  0.18
Other   |            | 0.1096     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8143.00 ave        8143 max        8143 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:      558382.0 ave      558382 max      558382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558382
Ave neighs/atom = 139.59550
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 = 333.95240261966, Press = -2.53412494184157
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -22736.755   -22736.755   -22909.382   -22909.382    333.95995    333.95995    60678.921    60678.921    1273.6666    1273.6666 
   15000   -22739.118   -22739.118   -22909.314   -22909.314    329.25716    329.25716    60729.235    60729.235   -1015.5837   -1015.5837 
Loop time of 401.343 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.215 ns/day, 111.484 hours/ns, 2.492 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    | 400.34     | 400.34     | 400.34     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20127    | 0.20127    | 0.20127    |   0.0 |  0.05
Output  | 0.00018195 | 0.00018195 | 0.00018195 |   0.0 |  0.00
Modify  | 0.70472    | 0.70472    | 0.70472    |   0.0 |  0.18
Other   |            | 0.1008     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8148.00 ave        8148 max        8148 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:      558586.0 ave      558586 max      558586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558586
Ave neighs/atom = 139.64650
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 = 333.886880044906, Press = 2.60989604491111
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -22739.118   -22739.118   -22909.314   -22909.314    329.25716    329.25716    60729.235    60729.235   -1015.5837   -1015.5837 
   16000   -22735.957   -22735.957   -22908.005   -22908.005    332.83878    332.83878    60731.438    60731.438   -933.83243   -933.83243 
Loop time of 424.499 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.204 ns/day, 117.916 hours/ns, 2.356 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    | 423.42     | 423.42     | 423.42     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21006    | 0.21006    | 0.21006    |   0.0 |  0.05
Output  | 0.0001842  | 0.0001842  | 0.0001842  |   0.0 |  0.00
Modify  | 0.76605    | 0.76605    | 0.76605    |   0.0 |  0.18
Other   |            | 0.1057     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8142.00 ave        8142 max        8142 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:      558380.0 ave      558380 max      558380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558380
Ave neighs/atom = 139.59500
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 = 333.840145965406, Press = -4.37350395874699
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -22735.957   -22735.957   -22908.005   -22908.005    332.83878    332.83878    60731.438    60731.438   -933.83243   -933.83243 
   17000   -22734.708   -22734.708     -22907.2     -22907.2    333.69699    333.69699    60688.152    60688.152    1275.9965    1275.9965 
Loop time of 409.561 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.211 ns/day, 113.767 hours/ns, 2.442 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    | 408.53     | 408.53     | 408.53     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20372    | 0.20372    | 0.20372    |   0.0 |  0.05
Output  | 0.00028194 | 0.00028194 | 0.00028194 |   0.0 |  0.00
Modify  | 0.72789    | 0.72789    | 0.72789    |   0.0 |  0.18
Other   |            | 0.103      |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8144.00 ave        8144 max        8144 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:      558436.0 ave      558436 max      558436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558436
Ave neighs/atom = 139.60900
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 = 333.710192748102, Press = -0.0411566089151169
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -22734.708   -22734.708     -22907.2     -22907.2    333.69699    333.69699    60688.152    60688.152    1275.9965    1275.9965 
   18000   -22733.997   -22733.997   -22907.083   -22907.083    334.84486    334.84486    60691.575    60691.575    1151.0267    1151.0267 
Loop time of 445.538 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.194 ns/day, 123.761 hours/ns, 2.244 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    | 444.4      | 444.4      | 444.4      |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21743    | 0.21743    | 0.21743    |   0.0 |  0.05
Output  | 0.00018046 | 0.00018046 | 0.00018046 |   0.0 |  0.00
Modify  | 0.81446    | 0.81446    | 0.81446    |   0.0 |  0.18
Other   |            | 0.1091     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8142.00 ave        8142 max        8142 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:      558372.0 ave      558372 max      558372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558372
Ave neighs/atom = 139.59300
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 = 333.84996961398, Press = 0.514522308146863
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -22733.997   -22733.997   -22907.083   -22907.083    334.84486    334.84486    60691.575    60691.575    1151.0267    1151.0267 
   19000   -22736.188   -22736.188   -22909.814   -22909.814    335.89045    335.89045    60769.074    60769.074   -2801.8201   -2801.8201 
Loop time of 440.389 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.196 ns/day, 122.330 hours/ns, 2.271 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    | 439.26     | 439.26     | 439.26     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21708    | 0.21708    | 0.21708    |   0.0 |  0.05
Output  | 0.00023589 | 0.00023589 | 0.00023589 |   0.0 |  0.00
Modify  | 0.80567    | 0.80567    | 0.80567    |   0.0 |  0.18
Other   |            | 0.1091     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8153.00 ave        8153 max        8153 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:      558506.0 ave      558506 max      558506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558506
Ave neighs/atom = 139.62650
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 = 333.864614055283, Press = -3.24718973700973
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -22736.188   -22736.188   -22909.814   -22909.814    335.89045    335.89045    60769.074    60769.074   -2801.8201   -2801.8201 
   20000   -22739.087   -22739.087   -22911.764   -22911.764    334.05545    334.05545    60626.671    60626.671    3590.8401    3590.8401 
Loop time of 436.462 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.198 ns/day, 121.240 hours/ns, 2.291 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    | 435.35     | 435.35     | 435.35     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21412    | 0.21412    | 0.21412    |   0.0 |  0.05
Output  | 0.00022097 | 0.00022097 | 0.00022097 |   0.0 |  0.00
Modify  | 0.79095    | 0.79095    | 0.79095    |   0.0 |  0.18
Other   |            | 0.1061     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8144.00 ave        8144 max        8144 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:      558382.0 ave      558382 max      558382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558382
Ave neighs/atom = 139.59550
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 = 333.815404045533, Press = -3.39676524413433
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -22739.087   -22739.087   -22911.764   -22911.764    334.05545    334.05545    60626.671    60626.671    3590.8401    3590.8401 
   21000   -22738.361   -22738.361   -22909.721   -22909.721     331.5084     331.5084    60647.176    60647.176    2862.2164    2862.2164 
Loop time of 448.211 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.193 ns/day, 124.503 hours/ns, 2.231 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    | 447.06     | 447.06     | 447.06     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22108    | 0.22108    | 0.22108    |   0.0 |  0.05
Output  | 0.00024023 | 0.00024023 | 0.00024023 |   0.0 |  0.00
Modify  | 0.82343    | 0.82343    | 0.82343    |   0.0 |  0.18
Other   |            | 0.1092     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8166.00 ave        8166 max        8166 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:      558638.0 ave      558638 max      558638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558638
Ave neighs/atom = 139.65950
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 = 333.599553741875, Press = 2.80709787455599
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -22738.361   -22738.361   -22909.721   -22909.721     331.5084     331.5084    60647.176    60647.176    2862.2164    2862.2164 
   22000    -22739.48    -22739.48   -22911.169   -22911.169    332.14381    332.14381    60711.883    60711.883   -321.13593   -321.13593 
Loop time of 444.651 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.194 ns/day, 123.514 hours/ns, 2.249 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    | 443.51     | 443.51     | 443.51     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21777    | 0.21777    | 0.21777    |   0.0 |  0.05
Output  | 0.000181   | 0.000181   | 0.000181   |   0.0 |  0.00
Modify  | 0.80972    | 0.80972    | 0.80972    |   0.0 |  0.18
Other   |            | 0.1093     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8155.00 ave        8155 max        8155 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:      558612.0 ave      558612 max      558612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558612
Ave neighs/atom = 139.65300
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 = 333.571831631977, Press = 0.961614813627125
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -22739.48    -22739.48   -22911.169   -22911.169    332.14381    332.14381    60711.883    60711.883   -321.13593   -321.13593 
   23000   -22736.433   -22736.433   -22909.806   -22909.806     335.4019     335.4019    60711.613    60711.613   -184.40934   -184.40934 
Loop time of 417.178 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.207 ns/day, 115.883 hours/ns, 2.397 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    | 416.12     | 416.12     | 416.12     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20857    | 0.20857    | 0.20857    |   0.0 |  0.05
Output  | 0.00022639 | 0.00022639 | 0.00022639 |   0.0 |  0.00
Modify  | 0.74158    | 0.74158    | 0.74158    |   0.0 |  0.18
Other   |            | 0.1049     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8145.00 ave        8145 max        8145 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:      558510.0 ave      558510 max      558510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558510
Ave neighs/atom = 139.62750
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 = 333.503717672394, Press = -0.820951629806623
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -22736.433   -22736.433   -22909.806   -22909.806     335.4019     335.4019    60711.613    60711.613   -184.40934   -184.40934 
   24000   -22738.508   -22738.508   -22909.625   -22909.625    331.03869    331.03869    60736.971    60736.971   -1437.8801   -1437.8801 
Loop time of 407.287 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.212 ns/day, 113.135 hours/ns, 2.455 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    | 406.26     | 406.26     | 406.26     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2027     | 0.2027     | 0.2027     |   0.0 |  0.05
Output  | 0.00018417 | 0.00018417 | 0.00018417 |   0.0 |  0.00
Modify  | 0.71915    | 0.71915    | 0.71915    |   0.0 |  0.18
Other   |            | 0.1024     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8150.00 ave        8150 max        8150 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:      558444.0 ave      558444 max      558444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558444
Ave neighs/atom = 139.61100
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 = 333.453108092554, Press = -2.37693523148512
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -22738.508   -22738.508   -22909.625   -22909.625    331.03869    331.03869    60736.971    60736.971   -1437.8801   -1437.8801 
   25000   -22735.107   -22735.107   -22906.898   -22906.898    332.34046    332.34046      60670.3      60670.3    1982.7564    1982.7564 
Loop time of 454.496 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.190 ns/day, 126.249 hours/ns, 2.200 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    | 453.34     | 453.34     | 453.34     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21942    | 0.21942    | 0.21942    |   0.0 |  0.05
Output  | 0.00030237 | 0.00030237 | 0.00030237 |   0.0 |  0.00
Modify  | 0.8233     | 0.8233     | 0.8233     |   0.0 |  0.18
Other   |            | 0.1091     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8134.00 ave        8134 max        8134 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:      558306.0 ave      558306 max      558306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558306
Ave neighs/atom = 139.57650
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 = 333.459433430838, Press = -2.68068285821112
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -22735.107   -22735.107   -22906.898   -22906.898    332.34046    332.34046      60670.3      60670.3    1982.7564    1982.7564 
   26000   -22741.003   -22741.003   -22911.226   -22911.226    329.30729    329.30729    60696.587    60696.587    186.04623    186.04623 
Loop time of 423.897 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.204 ns/day, 117.749 hours/ns, 2.359 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    | 422.82     | 422.82     | 422.82     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20947    | 0.20947    | 0.20947    |   0.0 |  0.05
Output  | 0.00018005 | 0.00018005 | 0.00018005 |   0.0 |  0.00
Modify  | 0.76041    | 0.76041    | 0.76041    |   0.0 |  0.18
Other   |            | 0.1056     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8156.00 ave        8156 max        8156 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:      558406.0 ave      558406 max      558406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558406
Ave neighs/atom = 139.60150
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 = 333.364109781798, Press = 1.84114562698849
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -22741.003   -22741.003   -22911.226   -22911.226    329.30729    329.30729    60696.587    60696.587    186.04623    186.04623 
   27000   -22736.325   -22736.325   -22906.794   -22906.794    329.78496    329.78496    60745.584    60745.584   -1465.8253   -1465.8253 
Loop time of 443.959 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.195 ns/day, 123.322 hours/ns, 2.252 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    | 442.83     | 442.83     | 442.83     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21768    | 0.21768    | 0.21768    |   0.0 |  0.05
Output  | 0.00028516 | 0.00028516 | 0.00028516 |   0.0 |  0.00
Modify  | 0.8039     | 0.8039     | 0.8039     |   0.0 |  0.18
Other   |            | 0.1069     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8156.00 ave        8156 max        8156 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:      558552.0 ave      558552 max      558552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558552
Ave neighs/atom = 139.63800
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
60709.3137852126

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0