# 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 4.07293501496315*${_u_distance}
variable latticeconst_converted equal 4.07293501496315*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.07293501496315
Lattice spacing in x,y,z = 4.0729350 4.0729350 4.0729350
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 (40.729350 40.729350 40.729350)
  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 (40.729350 40.729350 40.729350)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

kim_interactions Ag

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

kim interactions Ag
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_LeeShimBaskes_2003_Ag__MO_969318541747_000
pair_coeff * * Ag
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67565.1028941321    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67565.1028941321/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67565.1028941321/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67565.1028941321/(1*1*${_u_distance})
variable      V0_metal equal 67565.1028941321/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67565.1028941321*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67565.1028941321 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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_969318541747_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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11248.467   -11248.467       -11400       -11400       293.15       293.15    67565.103    67565.103    2395.5579    2395.5579 
    1000   -11087.993   -11087.993   -11235.747   -11235.747    285.83864    285.83864    68871.444    68871.444     242.2333     242.2333 
Loop time of 206.965 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.417 ns/day, 57.490 hours/ns, 4.832 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    | 205.98     | 205.98     | 205.98     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15791    | 0.15791    | 0.15791    |   0.0 |  0.08
Output  | 0.00028749 | 0.00028749 | 0.00028749 |   0.0 |  0.00
Modify  | 0.72402    | 0.72402    | 0.72402    |   0.0 |  0.35
Other   |            | 0.1009     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11087.993   -11087.993   -11235.747   -11235.747    285.83864    285.83864    68871.444    68871.444     242.2333     242.2333 
    2000   -11102.478   -11102.478   -11251.912   -11251.912    289.09109    289.09109    68670.578    68670.578    1682.4081    1682.4081 
Loop time of 195.336 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.442 ns/day, 54.260 hours/ns, 5.119 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    | 194.4      | 194.4      | 194.4      |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15339    | 0.15339    | 0.15339    |   0.0 |  0.08
Output  | 0.0002174  | 0.0002174  | 0.0002174  |   0.0 |  0.00
Modify  | 0.68246    | 0.68246    | 0.68246    |   0.0 |  0.35
Other   |            | 0.09693    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5839.00 ave        5839 max        5839 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:      268744.0 ave      268744 max      268744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 268744
Ave neighs/atom = 67.186000
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11102.478   -11102.478   -11251.912   -11251.912    289.09109    289.09109    68670.578    68670.578    1682.4081    1682.4081 
    3000   -11095.398   -11095.398   -11251.534   -11251.534    302.05586    302.05586    68801.957    68801.957   -202.06637   -202.06637 
Loop time of 190.179 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.454 ns/day, 52.828 hours/ns, 5.258 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    | 189.29     | 189.29     | 189.29     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14696    | 0.14696    | 0.14696    |   0.0 |  0.08
Output  | 0.00021759 | 0.00021759 | 0.00021759 |   0.0 |  0.00
Modify  | 0.6476     | 0.6476     | 0.6476     |   0.0 |  0.34
Other   |            | 0.09484    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      270806.0 ave      270806 max      270806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270806
Ave neighs/atom = 67.701500
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11095.398   -11095.398   -11251.534   -11251.534    302.05586    302.05586    68801.957    68801.957   -202.06637   -202.06637 
    4000   -11096.366   -11096.366     -11248.8     -11248.8    294.89352    294.89352    68797.682    68797.682    12.532308    12.532308 
Loop time of 189.333 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.456 ns/day, 52.592 hours/ns, 5.282 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    | 188.44     | 188.44     | 188.44     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14772    | 0.14772    | 0.14772    |   0.0 |  0.08
Output  | 0.0002338  | 0.0002338  | 0.0002338  |   0.0 |  0.00
Modify  | 0.64689    | 0.64689    | 0.64689    |   0.0 |  0.34
Other   |            | 0.09575    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      269730.0 ave      269730 max      269730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269730
Ave neighs/atom = 67.432500
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11096.366   -11096.366     -11248.8     -11248.8    294.89352    294.89352    68797.682    68797.682    12.532308    12.532308 
    5000   -11100.574   -11100.574   -11249.456   -11249.456    288.02313    288.02313     68787.49     68787.49   -18.804493   -18.804493 
Loop time of 220.279 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.392 ns/day, 61.189 hours/ns, 4.540 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    | 219.2      | 219.2      | 219.2      |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16466    | 0.16466    | 0.16466    |   0.0 |  0.07
Output  | 0.00029389 | 0.00029389 | 0.00029389 |   0.0 |  0.00
Modify  | 0.80881    | 0.80881    | 0.80881    |   0.0 |  0.37
Other   |            | 0.106      |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      269546.0 ave      269546 max      269546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269546
Ave neighs/atom = 67.386500
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 = 292.013695028431, Press = 56.4244965627376
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11100.574   -11100.574   -11249.456   -11249.456    288.02313    288.02313     68787.49     68787.49   -18.804493   -18.804493 
    6000   -11098.131   -11098.131    -11246.28    -11246.28     286.6048     286.6048    68845.136    68845.136   -563.31254   -563.31254 
Loop time of 204.623 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.422 ns/day, 56.840 hours/ns, 4.887 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    | 203.61     | 203.61     | 203.61     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15641    | 0.15641    | 0.15641    |   0.0 |  0.08
Output  | 0.00017852 | 0.00017852 | 0.00017852 |   0.0 |  0.00
Modify  | 0.75334    | 0.75334    | 0.75334    |   0.0 |  0.37
Other   |            | 0.09972    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      269850.0 ave      269850 max      269850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269850
Ave neighs/atom = 67.462500
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 = 292.949024389956, Press = 15.9960379387644
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11098.131   -11098.131    -11246.28    -11246.28     286.6048     286.6048    68845.136    68845.136   -563.31254   -563.31254 
    7000   -11099.744   -11099.744   -11246.996   -11246.996    284.86987    284.86987    68740.823    68740.823    908.60885    908.60885 
Loop time of 189.278 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.456 ns/day, 52.577 hours/ns, 5.283 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    | 188.37     | 188.37     | 188.37     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14694    | 0.14694    | 0.14694    |   0.0 |  0.08
Output  | 0.00017921 | 0.00017921 | 0.00017921 |   0.0 |  0.00
Modify  | 0.66871    | 0.66871    | 0.66871    |   0.0 |  0.35
Other   |            | 0.09268    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      269122.0 ave      269122 max      269122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269122
Ave neighs/atom = 67.280500
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 = 292.878613974378, Press = -11.0315943264982
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11099.744   -11099.744   -11246.996   -11246.996    284.86987    284.86987    68740.823    68740.823    908.60885    908.60885 
    8000   -11102.195   -11102.195   -11252.724   -11252.724    291.20959    291.20959    68805.114    68805.114   -540.82286   -540.82286 
Loop time of 188.839 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.458 ns/day, 52.455 hours/ns, 5.296 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    | 187.93     | 187.93     | 187.93     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14648    | 0.14648    | 0.14648    |   0.0 |  0.08
Output  | 0.00017901 | 0.00017901 | 0.00017901 |   0.0 |  0.00
Modify  | 0.66799    | 0.66799    | 0.66799    |   0.0 |  0.35
Other   |            | 0.0931     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      270074.0 ave      270074 max      270074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270074
Ave neighs/atom = 67.518500
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 = 293.092467591368, Press = -6.6981710982488
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11102.195   -11102.195   -11252.724   -11252.724    291.20959    291.20959    68805.114    68805.114   -540.82286   -540.82286 
    9000   -11096.208   -11096.208   -11246.234   -11246.234    290.23473    290.23473    68822.936    68822.936   -143.22467   -143.22467 
Loop time of 188.643 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.458 ns/day, 52.401 hours/ns, 5.301 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    | 187.74     | 187.74     | 187.74     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14636    | 0.14636    | 0.14636    |   0.0 |  0.08
Output  | 0.00017704 | 0.00017704 | 0.00017704 |   0.0 |  0.00
Modify  | 0.66734    | 0.66734    | 0.66734    |   0.0 |  0.35
Other   |            | 0.09307    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      269830.0 ave      269830 max      269830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269830
Ave neighs/atom = 67.457500
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 = 292.943635191697, Press = 11.92980359259
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11096.208   -11096.208   -11246.234   -11246.234    290.23473    290.23473    68822.936    68822.936   -143.22467   -143.22467 
   10000   -11098.762   -11098.762   -11250.283   -11250.283    293.12749    293.12749    68661.413    68661.413    1972.8407    1972.8407 
Loop time of 189.356 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.456 ns/day, 52.599 hours/ns, 5.281 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    | 188.45     | 188.45     | 188.45     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1479     | 0.1479     | 0.1479     |   0.0 |  0.08
Output  | 0.00017977 | 0.00017977 | 0.00017977 |   0.0 |  0.00
Modify  | 0.66569    | 0.66569    | 0.66569    |   0.0 |  0.35
Other   |            | 0.09304    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      269554.0 ave      269554 max      269554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269554
Ave neighs/atom = 67.388500
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 = 293.392446530854, Press = 2.3953301394276
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11098.762   -11098.762   -11250.283   -11250.283    293.12749    293.12749    68661.413    68661.413    1972.8407    1972.8407 
   11000   -11097.457   -11097.457   -11250.039   -11250.039     295.1807     295.1807    68820.765    68820.765   -443.21718   -443.21718 
Loop time of 189.77 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.455 ns/day, 52.714 hours/ns, 5.270 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    | 188.86     | 188.86     | 188.86     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14696    | 0.14696    | 0.14696    |   0.0 |  0.08
Output  | 0.00018159 | 0.00018159 | 0.00018159 |   0.0 |  0.00
Modify  | 0.66782    | 0.66782    | 0.66782    |   0.0 |  0.35
Other   |            | 0.09298    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      270998.0 ave      270998 max      270998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270998
Ave neighs/atom = 67.749500
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 = 293.523900269726, Press = -1.66373969752941
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11097.457   -11097.457   -11250.039   -11250.039     295.1807     295.1807    68820.765    68820.765   -443.21718   -443.21718 
   12000   -11096.759   -11096.759   -11250.704   -11250.704    297.81606    297.81606    68765.117    68765.117    329.73802    329.73802 
Loop time of 188.643 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.458 ns/day, 52.401 hours/ns, 5.301 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    | 187.74     | 187.74     | 187.74     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14554    | 0.14554    | 0.14554    |   0.0 |  0.08
Output  | 0.00017574 | 0.00017574 | 0.00017574 |   0.0 |  0.00
Modify  | 0.66561    | 0.66561    | 0.66561    |   0.0 |  0.35
Other   |            | 0.09457    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      269328.0 ave      269328 max      269328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269328
Ave neighs/atom = 67.332000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.696776203345, Press = 1.44497058317082
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11096.759   -11096.759   -11250.704   -11250.704    297.81606    297.81606    68765.117    68765.117    329.73802    329.73802 
   13000   -11094.837   -11094.837   -11246.302   -11246.302    293.01943    293.01943     68810.81     68810.81    54.428996    54.428996 
Loop time of 188.016 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.460 ns/day, 52.227 hours/ns, 5.319 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    | 187.11     | 187.11     | 187.11     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14364    | 0.14364    | 0.14364    |   0.0 |  0.08
Output  | 0.00018063 | 0.00018063 | 0.00018063 |   0.0 |  0.00
Modify  | 0.66431    | 0.66431    | 0.66431    |   0.0 |  0.35
Other   |            | 0.09642    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      269836.0 ave      269836 max      269836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269836
Ave neighs/atom = 67.459000
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 = 293.623805403905, Press = 2.66812239122575
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11094.837   -11094.837   -11246.302   -11246.302    293.01943    293.01943     68810.81     68810.81    54.428996    54.428996 
   14000   -11098.423   -11098.423    -11247.37    -11247.37    288.14854    288.14854    68694.601    68694.601    1742.6769    1742.6769 
Loop time of 189.31 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.456 ns/day, 52.586 hours/ns, 5.282 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    | 188.4      | 188.4      | 188.4      |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14856    | 0.14856    | 0.14856    |   0.0 |  0.08
Output  | 0.00022809 | 0.00022809 | 0.00022809 |   0.0 |  0.00
Modify  | 0.66867    | 0.66867    | 0.66867    |   0.0 |  0.35
Other   |            | 0.09319    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      269446.0 ave      269446 max      269446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269446
Ave neighs/atom = 67.361500
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 = 293.5690581696, Press = 3.10226608236049
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11098.423   -11098.423    -11247.37    -11247.37    288.14854    288.14854    68694.601    68694.601    1742.6769    1742.6769 
   15000   -11094.386   -11094.386   -11251.655   -11251.655    304.24849    304.24849    68774.554    68774.554    183.34524    183.34524 
Loop time of 190.046 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.455 ns/day, 52.791 hours/ns, 5.262 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    | 189.13     | 189.13     | 189.13     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14781    | 0.14781    | 0.14781    |   0.0 |  0.08
Output  | 0.00052562 | 0.00052562 | 0.00052562 |   0.0 |  0.00
Modify  | 0.66968    | 0.66968    | 0.66968    |   0.0 |  0.35
Other   |            | 0.09409    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      270564.0 ave      270564 max      270564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270564
Ave neighs/atom = 67.641000
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 = 293.495271432423, Press = -1.87723634680625
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11094.386   -11094.386   -11251.655   -11251.655    304.24849    304.24849    68774.554    68774.554    183.34524    183.34524 
   16000    -11100.63    -11100.63   -11247.749   -11247.749    284.61252    284.61252    68871.587    68871.587   -1054.8589   -1054.8589 
Loop time of 189.727 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.455 ns/day, 52.702 hours/ns, 5.271 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    | 188.81     | 188.81     | 188.81     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14884    | 0.14884    | 0.14884    |   0.0 |  0.08
Output  | 0.00022115 | 0.00022115 | 0.00022115 |   0.0 |  0.00
Modify  | 0.67033    | 0.67033    | 0.67033    |   0.0 |  0.35
Other   |            | 0.09358    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      270072.0 ave      270072 max      270072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270072
Ave neighs/atom = 67.518000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.475844932671, Press = 0.522938501738315
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -11100.63    -11100.63   -11247.749   -11247.749    284.61252    284.61252    68871.587    68871.587   -1054.8589   -1054.8589 
   17000    -11097.75    -11097.75   -11250.663   -11250.663    295.82146    295.82146    68785.534    68785.534    170.42678    170.42678 
Loop time of 189.507 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.456 ns/day, 52.641 hours/ns, 5.277 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    | 188.59     | 188.59     | 188.59     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1486     | 0.1486     | 0.1486     |   0.0 |  0.08
Output  | 0.00017945 | 0.00017945 | 0.00017945 |   0.0 |  0.00
Modify  | 0.67071    | 0.67071    | 0.67071    |   0.0 |  0.35
Other   |            | 0.09357    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      268884.0 ave      268884 max      268884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 268884
Ave neighs/atom = 67.221000
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 = 293.501250533461, Press = 2.93010402350516
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -11097.75    -11097.75   -11250.663   -11250.663    295.82146    295.82146    68785.534    68785.534    170.42678    170.42678 
   18000   -11089.233   -11089.233   -11246.106   -11246.106    303.48058    303.48058    68806.136    68806.136    221.49222    221.49222 
Loop time of 189.662 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.456 ns/day, 52.684 hours/ns, 5.273 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    | 188.75     | 188.75     | 188.75     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14891    | 0.14891    | 0.14891    |   0.0 |  0.08
Output  | 0.00018291 | 0.00018291 | 0.00018291 |   0.0 |  0.00
Modify  | 0.67036    | 0.67036    | 0.67036    |   0.0 |  0.35
Other   |            | 0.0936     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      269902.0 ave      269902 max      269902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269902
Ave neighs/atom = 67.475500
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 = 293.581708362705, Press = 0.512897343705121
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11089.233   -11089.233   -11246.106   -11246.106    303.48058    303.48058    68806.136    68806.136    221.49222    221.49222 
   19000   -11098.228   -11098.228   -11252.746   -11252.746    298.92547    298.92547     68764.67     68764.67    274.63069    274.63069 
Loop time of 199.067 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.434 ns/day, 55.297 hours/ns, 5.023 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    | 198.1      | 198.1      | 198.1      |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15153    | 0.15153    | 0.15153    |   0.0 |  0.08
Output  | 0.00017798 | 0.00017798 | 0.00017798 |   0.0 |  0.00
Modify  | 0.71676    | 0.71676    | 0.71676    |   0.0 |  0.36
Other   |            | 0.1003     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      269530.0 ave      269530 max      269530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269530
Ave neighs/atom = 67.382500
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 = 293.694347769034, Press = -2.03619899563678
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -11098.228   -11098.228   -11252.746   -11252.746    298.92547    298.92547     68764.67     68764.67    274.63069    274.63069 
   20000   -11096.257   -11096.257   -11249.735   -11249.735    296.91314    296.91314    68834.513    68834.513   -674.57752   -674.57752 
Loop time of 222.693 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.388 ns/day, 61.859 hours/ns, 4.490 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    | 221.59     | 221.59     | 221.59     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16795    | 0.16795    | 0.16795    |   0.0 |  0.08
Output  | 0.00021753 | 0.00021753 | 0.00021753 |   0.0 |  0.00
Modify  | 0.83343    | 0.83343    | 0.83343    |   0.0 |  0.37
Other   |            | 0.1058     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      269864.0 ave      269864 max      269864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269864
Ave neighs/atom = 67.466000
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 = 293.616145847327, Press = -0.98585608589383
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11096.257   -11096.257   -11249.735   -11249.735    296.91314    296.91314    68834.513    68834.513   -674.57752   -674.57752 
   21000   -11102.393   -11102.393   -11251.435   -11251.435    288.33225    288.33225    68752.676    68752.676    466.09253    466.09253 
Loop time of 220.986 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.391 ns/day, 61.385 hours/ns, 4.525 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    | 219.86     | 219.86     | 219.86     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16752    | 0.16752    | 0.16752    |   0.0 |  0.08
Output  | 0.00023617 | 0.00023617 | 0.00023617 |   0.0 |  0.00
Modify  | 0.84576    | 0.84576    | 0.84576    |   0.0 |  0.38
Other   |            | 0.1076     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5838.00 ave        5838 max        5838 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:      269198.0 ave      269198 max      269198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269198
Ave neighs/atom = 67.299500
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 = 293.523591905709, Press = 0.555700606379833
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -11102.393   -11102.393   -11251.435   -11251.435    288.33225    288.33225    68752.676    68752.676    466.09253    466.09253 
   22000   -11097.269   -11097.269   -11249.791   -11249.791    295.06433    295.06433    68724.326    68724.326    1075.6318    1075.6318 
Loop time of 221.262 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.390 ns/day, 61.462 hours/ns, 4.520 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    | 220.15     | 220.15     | 220.15     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16731    | 0.16731    | 0.16731    |   0.0 |  0.08
Output  | 0.0002394  | 0.0002394  | 0.0002394  |   0.0 |  0.00
Modify  | 0.8379     | 0.8379     | 0.8379     |   0.0 |  0.38
Other   |            | 0.107      |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      270310.0 ave      270310 max      270310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270310
Ave neighs/atom = 67.577500
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 = 293.385779217484, Press = 0.219145593634295
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -11097.269   -11097.269   -11249.791   -11249.791    295.06433    295.06433    68724.326    68724.326    1075.6318    1075.6318 
   23000   -11101.493   -11101.493   -11250.044   -11250.044    287.38328    287.38328    68820.731    68820.731   -484.77786   -484.77786 
Loop time of 222.061 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.389 ns/day, 61.684 hours/ns, 4.503 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    | 220.94     | 220.94     | 220.94     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16938    | 0.16938    | 0.16938    |   0.0 |  0.08
Output  | 0.00023156 | 0.00023156 | 0.00023156 |   0.0 |  0.00
Modify  | 0.84638    | 0.84638    | 0.84638    |   0.0 |  0.38
Other   |            | 0.1082     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      270546.0 ave      270546 max      270546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270546
Ave neighs/atom = 67.636500
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 = 293.339845363734, Press = 0.214114508271597
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -11101.493   -11101.493   -11250.044   -11250.044    287.38328    287.38328    68820.731    68820.731   -484.77786   -484.77786 
   24000     -11093.9     -11093.9   -11248.421   -11248.421    298.93026    298.93026      68781.7      68781.7    344.96816    344.96816 
Loop time of 208.037 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.415 ns/day, 57.788 hours/ns, 4.807 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    | 207.01     | 207.01     | 207.01     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15886    | 0.15886    | 0.15886    |   0.0 |  0.08
Output  | 0.00025568 | 0.00025568 | 0.00025568 |   0.0 |  0.00
Modify  | 0.77037    | 0.77037    | 0.77037    |   0.0 |  0.37
Other   |            | 0.1025     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      269388.0 ave      269388 max      269388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269388
Ave neighs/atom = 67.347000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.356580998061, Press = 0.474375021042088
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000     -11093.9     -11093.9   -11248.421   -11248.421    298.93026    298.93026      68781.7      68781.7    344.96816    344.96816 
   25000   -11098.598   -11098.598   -11249.974   -11249.974    292.84793    292.84793    68865.635    68865.635   -1133.4484   -1133.4484 
Loop time of 220.351 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.392 ns/day, 61.209 hours/ns, 4.538 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    | 219.24     | 219.24     | 219.24     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16527    | 0.16527    | 0.16527    |   0.0 |  0.08
Output  | 0.0002319  | 0.0002319  | 0.0002319  |   0.0 |  0.00
Modify  | 0.83703    | 0.83703    | 0.83703    |   0.0 |  0.38
Other   |            | 0.1077     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      270082.0 ave      270082 max      270082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270082
Ave neighs/atom = 67.520500
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 = 293.330719441728, Press = -1.31179157546423
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -11098.598   -11098.598   -11249.974   -11249.974    292.84793    292.84793    68865.635    68865.635   -1133.4484   -1133.4484 
   26000   -11095.715   -11095.715   -11249.519   -11249.519     297.5446     297.5446    68862.047    68862.047   -1067.2118   -1067.2118 
Loop time of 191.222 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.452 ns/day, 53.117 hours/ns, 5.230 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    | 190.29     | 190.29     | 190.29     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14917    | 0.14917    | 0.14917    |   0.0 |  0.08
Output  | 0.00017945 | 0.00017945 | 0.00017945 |   0.0 |  0.00
Modify  | 0.68573    | 0.68573    | 0.68573    |   0.0 |  0.36
Other   |            | 0.09532    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      269026.0 ave      269026 max      269026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269026
Ave neighs/atom = 67.256500
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 = 293.243917072984, Press = 0.985527609715828
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -11095.715   -11095.715   -11249.519   -11249.519     297.5446     297.5446    68862.047    68862.047   -1067.2118   -1067.2118 
   27000   -11100.991   -11100.991   -11252.384   -11252.384    292.87983    292.87983    68763.194    68763.194    188.05553    188.05553 
Loop time of 189.542 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.456 ns/day, 52.651 hours/ns, 5.276 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    | 188.63     | 188.63     | 188.63     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14706    | 0.14706    | 0.14706    |   0.0 |  0.08
Output  | 0.00017792 | 0.00017792 | 0.00017792 |   0.0 |  0.00
Modify  | 0.67192    | 0.67192    | 0.67192    |   0.0 |  0.35
Other   |            | 0.09483    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      268976.0 ave      268976 max      268976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 268976
Ave neighs/atom = 67.244000
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 = 293.227196944023, Press = -0.39492436503025
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -11100.991   -11100.991   -11252.384   -11252.384    292.87983    292.87983    68763.194    68763.194    188.05553    188.05553 
   28000   -11095.677   -11095.677   -11248.567   -11248.567    295.77747    295.77747    68810.932    68810.932   -152.03252   -152.03252 
Loop time of 189.661 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.456 ns/day, 52.684 hours/ns, 5.273 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    | 188.75     | 188.75     | 188.75     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14773    | 0.14773    | 0.14773    |   0.0 |  0.08
Output  | 0.00018258 | 0.00018258 | 0.00018258 |   0.0 |  0.00
Modify  | 0.67156    | 0.67156    | 0.67156    |   0.0 |  0.35
Other   |            | 0.09487    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      269798.0 ave      269798 max      269798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269798
Ave neighs/atom = 67.449500
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
68795.3589953149

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0