# 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 4.045353233814239*${_u_distance}
variable latticeconst_converted equal 4.045353233814239*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04535323381424
Lattice spacing in x,y,z = 4.0453532 4.0453532 4.0453532
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 (40.453532 40.453532 40.453532)
  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 (40.453532 40.453532 40.453532)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

kim_interactions Al

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

kim interactions Al
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_000
pair_coeff * * Al
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66201.7315006764    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66201.7315006764/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66201.7315006764/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66201.7315006764/(1*1*${_u_distance})
variable      V0_metal equal 66201.7315006764/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66201.7315006764*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66201.7315006764 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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_461927113651_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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      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 
       0   -13309.301   -13309.301   -13440.157   -13440.157       253.15       253.15    66201.732    66201.732    2111.2763    2111.2763 
    1000   -13168.846   -13168.846   -13300.451   -13300.451     254.5984     254.5984    67128.942    67128.942    1117.9901    1117.9901 
Loop time of 129.499 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.667 ns/day, 35.972 hours/ns, 7.722 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.03     | 129.03     | 129.03     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059299   | 0.059299   | 0.059299   |   0.0 |  0.05
Output  | 0.00018034 | 0.00018034 | 0.00018034 |   0.0 |  0.00
Modify  | 0.34985    | 0.34985    | 0.34985    |   0.0 |  0.27
Other   |            | 0.05709    |            |       |  0.04

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:      216000.0 ave      216000 max      216000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216000
Ave neighs/atom = 54.000000
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13168.846   -13168.846   -13300.451   -13300.451     254.5984     254.5984    67128.942    67128.942    1117.9901    1117.9901 
    2000   -13179.996   -13179.996   -13304.002   -13304.002      239.899      239.899    67166.872    67166.872    489.85116    489.85116 
Loop time of 123.56 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.699 ns/day, 34.322 hours/ns, 8.093 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    | 123.14     | 123.14     | 123.14     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051802   | 0.051802   | 0.051802   |   0.0 |  0.04
Output  | 0.00025259 | 0.00025259 | 0.00025259 |   0.0 |  0.00
Modify  | 0.31567    | 0.31567    | 0.31567    |   0.0 |  0.26
Other   |            | 0.04885    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5726.00 ave        5726 max        5726 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:      223062.0 ave      223062 max      223062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223062
Ave neighs/atom = 55.765500
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13179.996   -13179.996   -13304.002   -13304.002      239.899      239.899    67166.872    67166.872    489.85116    489.85116 
    3000   -13172.605   -13172.605   -13310.737   -13310.737    267.22547    267.22547    67195.122    67195.122   -77.647476   -77.647476 
Loop time of 125.407 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.689 ns/day, 34.835 hours/ns, 7.974 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.97     | 124.97     | 124.97     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053694   | 0.053694   | 0.053694   |   0.0 |  0.04
Output  | 0.00015184 | 0.00015184 | 0.00015184 |   0.0 |  0.00
Modify  | 0.32638    | 0.32638    | 0.32638    |   0.0 |  0.26
Other   |            | 0.05304    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5732.00 ave        5732 max        5732 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:      222830.0 ave      222830 max      222830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222830
Ave neighs/atom = 55.707500
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13172.605   -13172.605   -13310.737   -13310.737    267.22547    267.22547    67195.122    67195.122   -77.647476   -77.647476 
    4000   -13178.284   -13178.284    -13306.59    -13306.59    248.21604    248.21604    67187.744    67187.744    52.005906    52.005906 
Loop time of 118.971 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.726 ns/day, 33.047 hours/ns, 8.405 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    | 118.57     | 118.57     | 118.57     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050243   | 0.050243   | 0.050243   |   0.0 |  0.04
Output  | 0.00015298 | 0.00015298 | 0.00015298 |   0.0 |  0.00
Modify  | 0.30309    | 0.30309    | 0.30309    |   0.0 |  0.25
Other   |            | 0.04729    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5728.00 ave        5728 max        5728 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:      222090.0 ave      222090 max      222090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222090
Ave neighs/atom = 55.522500
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13178.284   -13178.284    -13306.59    -13306.59    248.21604    248.21604    67187.744    67187.744    52.005906    52.005906 
    5000    -13174.54    -13174.54   -13306.585   -13306.585    255.45055    255.45055    67226.759    67226.759   -196.02631   -196.02631 
Loop time of 123.022 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.702 ns/day, 34.173 hours/ns, 8.129 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    | 122.6      | 122.6      | 122.6      |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052081   | 0.052081   | 0.052081   |   0.0 |  0.04
Output  | 0.00010134 | 0.00010134 | 0.00010134 |   0.0 |  0.00
Modify  | 0.31546    | 0.31546    | 0.31546    |   0.0 |  0.26
Other   |            | 0.05001    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5743.00 ave        5743 max        5743 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:      222582.0 ave      222582 max      222582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222582
Ave neighs/atom = 55.645500
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 = 256.760144563134, Press = 103.049936937463
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -13174.54    -13174.54   -13306.585   -13306.585    255.45055    255.45055    67226.759    67226.759   -196.02631   -196.02631 
    6000   -13175.701   -13175.701    -13307.19    -13307.19    254.37292    254.37292    67275.299    67275.299   -718.13967   -718.13967 
Loop time of 121.844 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.709 ns/day, 33.846 hours/ns, 8.207 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    | 121.42     | 121.42     | 121.42     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050914   | 0.050914   | 0.050914   |   0.0 |  0.04
Output  | 9.1436e-05 | 9.1436e-05 | 9.1436e-05 |   0.0 |  0.00
Modify  | 0.32214    | 0.32214    | 0.32214    |   0.0 |  0.26
Other   |            | 0.04901    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5695.00 ave        5695 max        5695 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:      222674.0 ave      222674 max      222674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222674
Ave neighs/atom = 55.668500
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 = 252.764214721701, Press = 12.5642777967369
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13175.701   -13175.701    -13307.19    -13307.19    254.37292    254.37292    67275.299    67275.299   -718.13967   -718.13967 
    7000   -13176.722   -13176.722   -13305.655   -13305.655    249.42998    249.42998    67317.655    67317.655   -1173.6404   -1173.6404 
Loop time of 120.103 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.719 ns/day, 33.362 hours/ns, 8.326 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    | 119.69     | 119.69     | 119.69     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050217   | 0.050217   | 0.050217   |   0.0 |  0.04
Output  | 9.304e-05  | 9.304e-05  | 9.304e-05  |   0.0 |  0.00
Modify  | 0.3154     | 0.3154     | 0.3154     |   0.0 |  0.26
Other   |            | 0.04812    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5746.00 ave        5746 max        5746 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:      222006.0 ave      222006 max      222006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222006
Ave neighs/atom = 55.501500
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 = 253.310121917517, Press = 1.1496643152911
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13176.722   -13176.722   -13305.655   -13305.655    249.42998    249.42998    67317.655    67317.655   -1173.6404   -1173.6404 
    8000   -13171.776   -13171.776   -13303.642   -13303.642    255.10403    255.10403    67334.913    67334.913   -1218.9185   -1218.9185 
Loop time of 119.859 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.721 ns/day, 33.294 hours/ns, 8.343 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    | 119.44     | 119.44     | 119.44     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050004   | 0.050004   | 0.050004   |   0.0 |  0.04
Output  | 9.0297e-05 | 9.0297e-05 | 9.0297e-05 |   0.0 |  0.00
Modify  | 0.31682    | 0.31682    | 0.31682    |   0.0 |  0.26
Other   |            | 0.04802    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5707.00 ave        5707 max        5707 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:      222034.0 ave      222034 max      222034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222034
Ave neighs/atom = 55.508500
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 = 253.299960606913, Press = -4.14156038500953
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13171.776   -13171.776   -13303.642   -13303.642    255.10403    255.10403    67334.913    67334.913   -1218.9185   -1218.9185 
    9000   -13178.039   -13178.039   -13310.427   -13310.427    256.11332    256.11332    67233.471    67233.471   -504.09849   -504.09849 
Loop time of 117.345 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.736 ns/day, 32.596 hours/ns, 8.522 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    | 116.94     | 116.94     | 116.94     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048963   | 0.048963   | 0.048963   |   0.0 |  0.04
Output  | 9.7149e-05 | 9.7149e-05 | 9.7149e-05 |   0.0 |  0.00
Modify  | 0.30617    | 0.30617    | 0.30617    |   0.0 |  0.26
Other   |            | 0.047      |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5742.00 ave        5742 max        5742 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:      221984.0 ave      221984 max      221984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 221984
Ave neighs/atom = 55.496000
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 = 253.368809903094, Press = -3.02390842510697
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13178.039   -13178.039   -13310.427   -13310.427    256.11332    256.11332    67233.471    67233.471   -504.09849   -504.09849 
   10000   -13175.689   -13175.689   -13306.821   -13306.821    253.68262    253.68262    67209.441    67209.441    -70.40816    -70.40816 
Loop time of 119.699 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.722 ns/day, 33.250 hours/ns, 8.354 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    | 119.28     | 119.28     | 119.28     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049866   | 0.049866   | 0.049866   |   0.0 |  0.04
Output  | 0.000108   | 0.000108   | 0.000108   |   0.0 |  0.00
Modify  | 0.3163     | 0.3163     | 0.3163     |   0.0 |  0.26
Other   |            | 0.04851    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5732.00 ave        5732 max        5732 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:      222114.0 ave      222114 max      222114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222114
Ave neighs/atom = 55.528500
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 = 253.380008458182, Press = -1.90323989172579
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13175.689   -13175.689   -13306.821   -13306.821    253.68262    253.68262    67209.441    67209.441    -70.40816    -70.40816 
   11000   -13173.807   -13173.807   -13306.727   -13306.727    257.14277    257.14277    67202.361    67202.361    50.389501    50.389501 
Loop time of 120.767 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.715 ns/day, 33.546 hours/ns, 8.280 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    | 120.35     | 120.35     | 120.35     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050652   | 0.050652   | 0.050652   |   0.0 |  0.04
Output  | 9.2207e-05 | 9.2207e-05 | 9.2207e-05 |   0.0 |  0.00
Modify  | 0.31817    | 0.31817    | 0.31817    |   0.0 |  0.26
Other   |            | 0.04901    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5754.00 ave        5754 max        5754 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:      222508.0 ave      222508 max      222508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222508
Ave neighs/atom = 55.627000
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 = 253.25391101778, Press = -0.738765686917224
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13173.807   -13173.807   -13306.727   -13306.727    257.14277    257.14277    67202.361    67202.361    50.389501    50.389501 
   12000   -13181.118   -13181.118   -13309.374   -13309.374    248.12062    248.12062    67140.775    67140.775    454.95382    454.95382 
Loop time of 120.552 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.717 ns/day, 33.487 hours/ns, 8.295 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    | 120.14     | 120.14     | 120.14     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049846   | 0.049846   | 0.049846   |   0.0 |  0.04
Output  | 9.6069e-05 | 9.6069e-05 | 9.6069e-05 |   0.0 |  0.00
Modify  | 0.31542    | 0.31542    | 0.31542    |   0.0 |  0.26
Other   |            | 0.04721    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5719.00 ave        5719 max        5719 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:      222592.0 ave      222592 max      222592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222592
Ave neighs/atom = 55.648000
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 = 253.016263463317, Press = -0.351342850617392
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13181.118   -13181.118   -13309.374   -13309.374    248.12062    248.12062    67140.775    67140.775    454.95382    454.95382 
   13000   -13173.268   -13173.268   -13305.284   -13305.284    255.39359    255.39359    67086.548    67086.548    1305.9667    1305.9667 
Loop time of 125.861 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.686 ns/day, 34.961 hours/ns, 7.945 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    | 125.42     | 125.42     | 125.42     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052942   | 0.052942   | 0.052942   |   0.0 |  0.04
Output  | 9.7103e-05 | 9.7103e-05 | 9.7103e-05 |   0.0 |  0.00
Modify  | 0.33377    | 0.33377    | 0.33377    |   0.0 |  0.27
Other   |            | 0.05044    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5773.00 ave        5773 max        5773 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:      222566.0 ave      222566 max      222566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222566
Ave neighs/atom = 55.641500
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 = 253.009589247612, Press = -0.984674984633714
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13173.268   -13173.268   -13305.284   -13305.284    255.39359    255.39359    67086.548    67086.548    1305.9667    1305.9667 
   14000   -13176.037   -13176.037   -13306.805   -13306.805    252.97898    252.97898    67092.303    67092.303    1167.1107    1167.1107 
Loop time of 133.391 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.648 ns/day, 37.053 hours/ns, 7.497 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    | 132.93     | 132.93     | 132.93     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055317   | 0.055317   | 0.055317   |   0.0 |  0.04
Output  | 9.3051e-05 | 9.3051e-05 | 9.3051e-05 |   0.0 |  0.00
Modify  | 0.35279    | 0.35279    | 0.35279    |   0.0 |  0.26
Other   |            | 0.05356    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5747.00 ave        5747 max        5747 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:      222876.0 ave      222876 max      222876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222876
Ave neighs/atom = 55.719000
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 = 253.02933968191, Press = 1.56372330637438
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13176.037   -13176.037   -13306.805   -13306.805    252.97898    252.97898    67092.303    67092.303    1167.1107    1167.1107 
   15000   -13172.551   -13172.551   -13304.607   -13304.607     255.4717     255.4717     67165.53     67165.53    500.49439    500.49439 
Loop time of 133.765 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.646 ns/day, 37.157 hours/ns, 7.476 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    | 133.3      | 133.3      | 133.3      |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055765   | 0.055765   | 0.055765   |   0.0 |  0.04
Output  | 0.00012085 | 0.00012085 | 0.00012085 |   0.0 |  0.00
Modify  | 0.35274    | 0.35274    | 0.35274    |   0.0 |  0.26
Other   |            | 0.05371    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5759.00 ave        5759 max        5759 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:      222812.0 ave      222812 max      222812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222812
Ave neighs/atom = 55.703000
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 = 253.060362602259, Press = 1.66175035084479
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13172.551   -13172.551   -13304.607   -13304.607     255.4717     255.4717     67165.53     67165.53    500.49439    500.49439 
   16000   -13181.055   -13181.055   -13310.448   -13310.448    250.32027    250.32027    67158.405    67158.405    221.36094    221.36094 
Loop time of 123.668 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.699 ns/day, 34.352 hours/ns, 8.086 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    | 123.24     | 123.24     | 123.24     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052287   | 0.052287   | 0.052287   |   0.0 |  0.04
Output  | 9.3225e-05 | 9.3225e-05 | 9.3225e-05 |   0.0 |  0.00
Modify  | 0.32812    | 0.32812    | 0.32812    |   0.0 |  0.27
Other   |            | 0.05063    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5746.00 ave        5746 max        5746 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:      222786.0 ave      222786 max      222786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222786
Ave neighs/atom = 55.696500
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 = 253.034681884057, Press = 1.77187637610014
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13181.055   -13181.055   -13310.448   -13310.448    250.32027    250.32027    67158.405    67158.405    221.36094    221.36094 
   17000   -13173.398   -13173.398   -13306.061   -13306.061    256.64529    256.64529    67225.582    67225.582   -195.49593   -195.49593 
Loop time of 134.574 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.642 ns/day, 37.382 hours/ns, 7.431 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    | 134.1      | 134.1      | 134.1      |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05627    | 0.05627    | 0.05627    |   0.0 |  0.04
Output  | 9.7366e-05 | 9.7366e-05 | 9.7366e-05 |   0.0 |  0.00
Modify  | 0.35766    | 0.35766    | 0.35766    |   0.0 |  0.27
Other   |            | 0.05451    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5754.00 ave        5754 max        5754 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:      222432.0 ave      222432 max      222432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222432
Ave neighs/atom = 55.608000
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 = 252.926026990908, Press = 1.4816566265029
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13173.398   -13173.398   -13306.061   -13306.061    256.64529    256.64529    67225.582    67225.582   -195.49593   -195.49593 
   18000    -13176.14    -13176.14   -13307.761   -13307.761    254.63032    254.63032    67276.375    67276.375   -893.24329   -893.24329 
Loop time of 119.894 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.721 ns/day, 33.304 hours/ns, 8.341 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    | 119.48     | 119.48     | 119.48     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049687   | 0.049687   | 0.049687   |   0.0 |  0.04
Output  | 0.00010238 | 0.00010238 | 0.00010238 |   0.0 |  0.00
Modify  | 0.31439    | 0.31439    | 0.31439    |   0.0 |  0.26
Other   |            | 0.048      |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5714.00 ave        5714 max        5714 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:      222374.0 ave      222374 max      222374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222374
Ave neighs/atom = 55.593500
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 = 252.840246879662, Press = 2.14400334492946
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -13176.14    -13176.14   -13307.761   -13307.761    254.63032    254.63032    67276.375    67276.375   -893.24329   -893.24329 
   19000   -13172.801   -13172.801   -13306.695   -13306.695    259.02645    259.02645    67356.127    67356.127   -1568.3329   -1568.3329 
Loop time of 120.725 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.716 ns/day, 33.535 hours/ns, 8.283 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    | 120.31     | 120.31     | 120.31     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050494   | 0.050494   | 0.050494   |   0.0 |  0.04
Output  | 9.618e-05  | 9.618e-05  | 9.618e-05  |   0.0 |  0.00
Modify  | 0.31971    | 0.31971    | 0.31971    |   0.0 |  0.26
Other   |            | 0.04846    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5745.00 ave        5745 max        5745 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:      222334.0 ave      222334 max      222334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222334
Ave neighs/atom = 55.583500
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 = 252.797635717214, Press = 1.06138836405329
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13172.801   -13172.801   -13306.695   -13306.695    259.02645    259.02645    67356.127    67356.127   -1568.3329   -1568.3329 
   20000   -13179.009   -13179.009   -13307.174   -13307.174    247.94306    247.94306    67245.013    67245.013   -613.39597   -613.39597 
Loop time of 123.291 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.701 ns/day, 34.247 hours/ns, 8.111 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    | 122.86     | 122.86     | 122.86     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05142    | 0.05142    | 0.05142    |   0.0 |  0.04
Output  | 8.9671e-05 | 8.9671e-05 | 8.9671e-05 |   0.0 |  0.00
Modify  | 0.32568    | 0.32568    | 0.32568    |   0.0 |  0.26
Other   |            | 0.04953    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5720.00 ave        5720 max        5720 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:      222040.0 ave      222040 max      222040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222040
Ave neighs/atom = 55.510000
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 = 252.783913372483, Press = -0.135645071426969
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13179.009   -13179.009   -13307.174   -13307.174    247.94306    247.94306    67245.013    67245.013   -613.39597   -613.39597 
   21000   -13174.736   -13174.736   -13307.028   -13307.028    255.92763    255.92763    67233.889    67233.889   -352.03405   -352.03405 
Loop time of 126.35 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.684 ns/day, 35.097 hours/ns, 7.915 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    | 125.91     | 125.91     | 125.91     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052693   | 0.052693   | 0.052693   |   0.0 |  0.04
Output  | 0.00012354 | 0.00012354 | 0.00012354 |   0.0 |  0.00
Modify  | 0.33367    | 0.33367    | 0.33367    |   0.0 |  0.26
Other   |            | 0.05076    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5737.00 ave        5737 max        5737 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:      222502.0 ave      222502 max      222502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222502
Ave neighs/atom = 55.625500
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 = 252.778264967863, Press = -0.0650098317736176
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13174.736   -13174.736   -13307.028   -13307.028    255.92763    255.92763    67233.889    67233.889   -352.03405   -352.03405 
   22000   -13174.627   -13174.627   -13305.838   -13305.838    253.83736    253.83736    67227.561    67227.561   -230.30613   -230.30613 
Loop time of 122.802 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.704 ns/day, 34.112 hours/ns, 8.143 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    | 122.37     | 122.37     | 122.37     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059921   | 0.059921   | 0.059921   |   0.0 |  0.05
Output  | 9.8554e-05 | 9.8554e-05 | 9.8554e-05 |   0.0 |  0.00
Modify  | 0.32346    | 0.32346    | 0.32346    |   0.0 |  0.26
Other   |            | 0.04946    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5722.00 ave        5722 max        5722 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:      222296.0 ave      222296 max      222296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222296
Ave neighs/atom = 55.574000
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 = 252.80131652491, Press = -0.329876507095457
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13174.627   -13174.627   -13305.838   -13305.838    253.83736    253.83736    67227.561    67227.561   -230.30613   -230.30613 
   23000   -13177.483   -13177.483   -13306.609   -13306.609    249.80316    249.80316     67245.79     67245.79   -533.36223   -533.36223 
Loop time of 124.664 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.693 ns/day, 34.629 hours/ns, 8.022 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.23     | 124.23     | 124.23     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051792   | 0.051792   | 0.051792   |   0.0 |  0.04
Output  | 0.00010021 | 0.00010021 | 0.00010021 |   0.0 |  0.00
Modify  | 0.32845    | 0.32845    | 0.32845    |   0.0 |  0.26
Other   |            | 0.0504     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5719.00 ave        5719 max        5719 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:      222496.0 ave      222496 max      222496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222496
Ave neighs/atom = 55.624000
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 = 252.821369724974, Press = -1.95881622594529
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13177.483   -13177.483   -13306.609   -13306.609    249.80316    249.80316     67245.79     67245.79   -533.36223   -533.36223 
   24000   -13175.298   -13175.298   -13306.879   -13306.879    254.55222    254.55222    67209.489    67209.489   -46.645518   -46.645518 
Loop time of 125.132 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.690 ns/day, 34.759 hours/ns, 7.992 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    | 124.7      | 124.7      | 124.7      |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05199    | 0.05199    | 0.05199    |   0.0 |  0.04
Output  | 9.1063e-05 | 9.1063e-05 | 9.1063e-05 |   0.0 |  0.00
Modify  | 0.33008    | 0.33008    | 0.33008    |   0.0 |  0.26
Other   |            | 0.05008    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5726.00 ave        5726 max        5726 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:      222470.0 ave      222470 max      222470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222470
Ave neighs/atom = 55.617500
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 = 252.912606818623, Press = -2.01278514587411
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13175.298   -13175.298   -13306.879   -13306.879    254.55222    254.55222    67209.489    67209.489   -46.645518   -46.645518 
   25000   -13174.558   -13174.558   -13307.628   -13307.628    257.43414    257.43414    67161.137    67161.137    420.60225    420.60225 
Loop time of 120.104 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.719 ns/day, 33.362 hours/ns, 8.326 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    | 119.68     | 119.68     | 119.68     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050378   | 0.050378   | 0.050378   |   0.0 |  0.04
Output  | 9.0143e-05 | 9.0143e-05 | 9.0143e-05 |   0.0 |  0.00
Modify  | 0.31932    | 0.31932    | 0.31932    |   0.0 |  0.27
Other   |            | 0.04924    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5743.00 ave        5743 max        5743 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:      222474.0 ave      222474 max      222474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222474
Ave neighs/atom = 55.618500
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 = 252.973028049238, Press = -0.865988641181682
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13174.558   -13174.558   -13307.628   -13307.628    257.43414    257.43414    67161.137    67161.137    420.60225    420.60225 
   26000   -13176.117   -13176.117   -13304.871   -13304.871    249.08322    249.08322    67136.374    67136.374    778.02737    778.02737 
Loop time of 135.074 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.640 ns/day, 37.520 hours/ns, 7.403 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    | 134.6      | 134.6      | 134.6      |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056936   | 0.056936   | 0.056936   |   0.0 |  0.04
Output  | 9.5364e-05 | 9.5364e-05 | 9.5364e-05 |   0.0 |  0.00
Modify  | 0.35898    | 0.35898    | 0.35898    |   0.0 |  0.27
Other   |            | 0.05789    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5762.00 ave        5762 max        5762 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:      222702.0 ave      222702 max      222702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222702
Ave neighs/atom = 55.675500
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
67201.6908284107

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0