# 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 4.0499990060925475*${_u_distance}
variable latticeconst_converted equal 4.0499990060925475*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04999900609255
Lattice spacing in x,y,z = 4.0499990 4.0499990 4.0499990
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 (40.499990 40.499990 40.499990)
  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 (40.499990 40.499990 40.499990)
  create_atoms CPU = 0.003 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_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_001
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 66430.0760923112    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.0760923112/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.0760923112/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.0760923112/(1*1*${_u_distance})
variable      V0_metal equal 66430.0760923112/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66430.0760923112*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66430.0760923112 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

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

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_093637366498_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13267.791   -13267.791       -13440       -13440       333.15       333.15    66430.076    66430.076    2768.9326    2768.9326 
    1000   -13080.642   -13080.642   -13262.812   -13262.812    352.41988    352.41988    67814.969    67814.969   -858.64447   -858.64447 
Loop time of 633.185 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.136 ns/day, 175.885 hours/ns, 1.579 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    | 632.3      | 632.3      | 632.3      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14222    | 0.14222    | 0.14222    |   0.0 |  0.02
Output  | 0.00022212 | 0.00022212 | 0.00022212 |   0.0 |  0.00
Modify  | 0.64388    | 0.64388    | 0.64388    |   0.0 |  0.10
Other   |            | 0.09843    |            |       |  0.02

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:      536000.0 ave      536000 max      536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13080.642   -13080.642   -13262.812   -13262.812    352.41988    352.41988    67814.969    67814.969   -858.64447   -858.64447 
    2000   -13096.736   -13096.736   -13268.359   -13268.359    332.01647    332.01647     67726.14     67726.14   -470.76663   -470.76663 
Loop time of 727.475 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.119 ns/day, 202.077 hours/ns, 1.375 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    | 726.44     | 726.44     | 726.44     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16326    | 0.16326    | 0.16326    |   0.0 |  0.02
Output  | 0.00025215 | 0.00025215 | 0.00025215 |   0.0 |  0.00
Modify  | 0.76946    | 0.76946    | 0.76946    |   0.0 |  0.11
Other   |            | 0.1052     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5931.00 ave        5931 max        5931 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:      538292.0 ave      538292 max      538292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538292
Ave neighs/atom = 134.57300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13096.736   -13096.736   -13268.359   -13268.359    332.01647    332.01647     67726.14     67726.14   -470.76663   -470.76663 
    3000   -13089.418   -13089.418   -13261.437   -13261.437     332.7833     332.7833    67709.419    67709.419    228.22234    228.22234 
Loop time of 658.641 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.131 ns/day, 182.956 hours/ns, 1.518 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    | 657.74     | 657.74     | 657.74     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15017    | 0.15017    | 0.15017    |   0.0 |  0.02
Output  | 0.00027411 | 0.00027411 | 0.00027411 |   0.0 |  0.00
Modify  | 0.65376    | 0.65376    | 0.65376    |   0.0 |  0.10
Other   |            | 0.09644    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6003.00 ave        6003 max        6003 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:      538506.0 ave      538506 max      538506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538506
Ave neighs/atom = 134.62650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13089.418   -13089.418   -13261.437   -13261.437     332.7833     332.7833    67709.419    67709.419    228.22234    228.22234 
    4000   -13090.813   -13090.813   -13268.533   -13268.533    343.81153    343.81153    67735.062    67735.062   -446.48225   -446.48225 
Loop time of 708.797 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.122 ns/day, 196.888 hours/ns, 1.411 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    | 707.81     | 707.81     | 707.81     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15628    | 0.15628    | 0.15628    |   0.0 |  0.02
Output  | 0.00026127 | 0.00026127 | 0.00026127 |   0.0 |  0.00
Modify  | 0.7307     | 0.7307     | 0.7307     |   0.0 |  0.10
Other   |            | 0.1032     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5968.00 ave        5968 max        5968 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:      538534.0 ave      538534 max      538534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538534
Ave neighs/atom = 134.63350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13090.813   -13090.813   -13268.533   -13268.533    343.81153    343.81153    67735.062    67735.062   -446.48225   -446.48225 
    5000    -13092.35    -13092.35   -13263.052   -13263.052    330.23455    330.23455    67701.557    67701.557    201.86835    201.86835 
Loop time of 651.425 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.133 ns/day, 180.951 hours/ns, 1.535 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    | 650.53     | 650.53     | 650.53     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14428    | 0.14428    | 0.14428    |   0.0 |  0.02
Output  | 0.00018144 | 0.00018144 | 0.00018144 |   0.0 |  0.00
Modify  | 0.64702    | 0.64702    | 0.64702    |   0.0 |  0.10
Other   |            | 0.1004     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5966.00 ave        5966 max        5966 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:      538400.0 ave      538400 max      538400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538400
Ave neighs/atom = 134.60000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 334.55615586716, Press = 54.9496699433182
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -13092.35    -13092.35   -13263.052   -13263.052    330.23455    330.23455    67701.557    67701.557    201.86835    201.86835 
    6000    -13089.54    -13089.54   -13261.922   -13261.922    333.48468    333.48468    67724.463    67724.463    62.852161    62.852161 
Loop time of 652.732 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.132 ns/day, 181.314 hours/ns, 1.532 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    | 651.82     | 651.82     | 651.82     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14596    | 0.14596    | 0.14596    |   0.0 |  0.02
Output  | 0.00017888 | 0.00017888 | 0.00017888 |   0.0 |  0.00
Modify  | 0.66823    | 0.66823    | 0.66823    |   0.0 |  0.10
Other   |            | 0.09933    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5992.00 ave        5992 max        5992 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:      538500.0 ave      538500 max      538500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538500
Ave neighs/atom = 134.62500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.765201716714, Press = 10.6426393116587
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -13089.54    -13089.54   -13261.922   -13261.922    333.48468    333.48468    67724.463    67724.463    62.852161    62.852161 
    7000   -13093.699   -13093.699   -13263.203   -13263.203    327.91655    327.91655    67652.904    67652.904    739.55867    739.55867 
Loop time of 707.663 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.122 ns/day, 196.573 hours/ns, 1.413 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    | 706.65     | 706.65     | 706.65     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1567     | 0.1567     | 0.1567     |   0.0 |  0.02
Output  | 0.00018548 | 0.00018548 | 0.00018548 |   0.0 |  0.00
Modify  | 0.75152    | 0.75152    | 0.75152    |   0.0 |  0.11
Other   |            | 0.1047     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5974.00 ave        5974 max        5974 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:      538548.0 ave      538548 max      538548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538548
Ave neighs/atom = 134.63700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.161967775842, Press = -4.06222474449536
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13093.699   -13093.699   -13263.203   -13263.203    327.91655    327.91655    67652.904    67652.904    739.55867    739.55867 
    8000    -13087.41    -13087.41   -13262.226   -13262.226    338.19327    338.19327    67842.183    67842.183   -1384.5369   -1384.5369 
Loop time of 748.617 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.115 ns/day, 207.949 hours/ns, 1.336 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    | 747.53     | 747.53     | 747.53     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1662     | 0.1662     | 0.1662     |   0.0 |  0.02
Output  | 0.00022624 | 0.00022624 | 0.00022624 |   0.0 |  0.00
Modify  | 0.81173    | 0.81173    | 0.81173    |   0.0 |  0.11
Other   |            | 0.107      |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6033.00 ave        6033 max        6033 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:      538646.0 ave      538646 max      538646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538646
Ave neighs/atom = 134.66150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.142007054171, Press = -8.60571699160485
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -13087.41    -13087.41   -13262.226   -13262.226    338.19327    338.19327    67842.183    67842.183   -1384.5369   -1384.5369 
    9000   -13092.243   -13092.243   -13265.729   -13265.729    335.61861    335.61861    67702.927    67702.927     49.13739     49.13739 
Loop time of 653.162 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.132 ns/day, 181.434 hours/ns, 1.531 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    | 652.25     | 652.25     | 652.25     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14758    | 0.14758    | 0.14758    |   0.0 |  0.02
Output  | 0.00017968 | 0.00017968 | 0.00017968 |   0.0 |  0.00
Modify  | 0.6659     | 0.6659     | 0.6659     |   0.0 |  0.10
Other   |            | 0.09566    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5938.00 ave        5938 max        5938 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:      538086.0 ave      538086 max      538086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538086
Ave neighs/atom = 134.52150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.469207814741, Press = 13.1050415289861
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13092.243   -13092.243   -13265.729   -13265.729    335.61861    335.61861    67702.927    67702.927     49.13739     49.13739 
   10000   -13084.605   -13084.605   -13263.181   -13263.181    345.46733    345.46733    67685.346    67685.346    556.11162    556.11162 
Loop time of 692.79 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.125 ns/day, 192.442 hours/ns, 1.443 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    | 691.8      | 691.8      | 691.8      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15587    | 0.15587    | 0.15587    |   0.0 |  0.02
Output  | 0.00017766 | 0.00017766 | 0.00017766 |   0.0 |  0.00
Modify  | 0.72886    | 0.72886    | 0.72886    |   0.0 |  0.11
Other   |            | 0.1012     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6006.00 ave        6006 max        6006 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:      538534.0 ave      538534 max      538534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538534
Ave neighs/atom = 134.63350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.703630121597, Press = -2.68087720014709
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13084.605   -13084.605   -13263.181   -13263.181    345.46733    345.46733    67685.346    67685.346    556.11162    556.11162 
   11000   -13091.827   -13091.827   -13264.726   -13264.726    334.48487    334.48487    67751.602    67751.602   -508.26688   -508.26688 
Loop time of 721.631 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.120 ns/day, 200.453 hours/ns, 1.386 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    | 720.6      | 720.6      | 720.6      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15697    | 0.15697    | 0.15697    |   0.0 |  0.02
Output  | 0.0001785  | 0.0001785  | 0.0001785  |   0.0 |  0.00
Modify  | 0.76893    | 0.76893    | 0.76893    |   0.0 |  0.11
Other   |            | 0.1032     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5998.00 ave        5998 max        5998 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:      538432.0 ave      538432 max      538432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538432
Ave neighs/atom = 134.60800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.799353413104, Press = -1.11401282290756
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13091.827   -13091.827   -13264.726   -13264.726    334.48487    334.48487    67751.602    67751.602   -508.26688   -508.26688 
   12000   -13089.018   -13089.018   -13261.248   -13261.248    333.18963    333.18963    67734.265    67734.265   -110.12433   -110.12433 
Loop time of 760.742 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.114 ns/day, 211.317 hours/ns, 1.315 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    | 759.63     | 759.63     | 759.63     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16436    | 0.16436    | 0.16436    |   0.0 |  0.02
Output  | 0.00017648 | 0.00017648 | 0.00017648 |   0.0 |  0.00
Modify  | 0.83971    | 0.83971    | 0.83971    |   0.0 |  0.11
Other   |            | 0.1081     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5975.00 ave        5975 max        5975 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:      538400.0 ave      538400 max      538400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538400
Ave neighs/atom = 134.60000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 334.016325542641, Press = 3.36140282852824
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13089.018   -13089.018   -13261.248   -13261.248    333.18963    333.18963    67734.265    67734.265   -110.12433   -110.12433 
   13000    -13096.02    -13096.02   -13265.226   -13265.226     327.3393     327.3393    67627.338    67627.338    904.15002    904.15002 
Loop time of 708.955 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.122 ns/day, 196.932 hours/ns, 1.411 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    | 707.95     | 707.95     | 707.95     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15427    | 0.15427    | 0.15427    |   0.0 |  0.02
Output  | 0.00018222 | 0.00018222 | 0.00018222 |   0.0 |  0.00
Modify  | 0.74947    | 0.74947    | 0.74947    |   0.0 |  0.11
Other   |            | 0.1018     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6001.00 ave        6001 max        6001 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:      538526.0 ave      538526 max      538526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538526
Ave neighs/atom = 134.63150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.743934188039, Press = 0.154264990102292
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -13096.02    -13096.02   -13265.226   -13265.226     327.3393     327.3393    67627.338    67627.338    904.15002    904.15002 
   14000   -13091.431   -13091.431   -13262.343   -13262.343    330.64023    330.64023    67796.642    67796.642   -915.75709   -915.75709 
Loop time of 763.228 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.113 ns/day, 212.008 hours/ns, 1.310 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    | 762.12     | 762.12     | 762.12     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16365    | 0.16365    | 0.16365    |   0.0 |  0.02
Output  | 0.00018161 | 0.00018161 | 0.00018161 |   0.0 |  0.00
Modify  | 0.83414    | 0.83414    | 0.83414    |   0.0 |  0.11
Other   |            | 0.1064     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5947.00 ave        5947 max        5947 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:      538744.0 ave      538744 max      538744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538744
Ave neighs/atom = 134.68600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.473086429988, Press = -5.48960581319141
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13091.431   -13091.431   -13262.343   -13262.343    330.64023    330.64023    67796.642    67796.642   -915.75709   -915.75709 
   15000   -13094.656   -13094.656   -13266.392   -13266.392    332.23549    332.23549    67766.818    67766.818   -784.51888   -784.51888 
Loop time of 761.789 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.113 ns/day, 211.608 hours/ns, 1.313 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    | 760.67     | 760.67     | 760.67     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16525    | 0.16525    | 0.16525    |   0.0 |  0.02
Output  | 0.00022989 | 0.00022989 | 0.00022989 |   0.0 |  0.00
Modify  | 0.84174    | 0.84174    | 0.84174    |   0.0 |  0.11
Other   |            | 0.1098     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5976.00 ave        5976 max        5976 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:      538450.0 ave      538450 max      538450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538450
Ave neighs/atom = 134.61250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.353230846445, Press = 5.28148617643721
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13094.656   -13094.656   -13266.392   -13266.392    332.23549    332.23549    67766.818    67766.818   -784.51888   -784.51888 
   16000   -13089.699   -13089.699   -13262.452   -13262.452    334.20307    334.20307    67658.963    67658.963    735.82773    735.82773 
Loop time of 758.637 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.114 ns/day, 210.732 hours/ns, 1.318 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    | 757.54     | 757.54     | 757.54     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16323    | 0.16323    | 0.16323    |   0.0 |  0.02
Output  | 0.0002245  | 0.0002245  | 0.0002245  |   0.0 |  0.00
Modify  | 0.82562    | 0.82562    | 0.82562    |   0.0 |  0.11
Other   |            | 0.1075     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5960.00 ave        5960 max        5960 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:      538294.0 ave      538294 max      538294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538294
Ave neighs/atom = 134.57350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.203792105383, Press = 0.438999137504681
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13089.699   -13089.699   -13262.452   -13262.452    334.20307    334.20307    67658.963    67658.963    735.82773    735.82773 
   17000   -13097.994   -13097.994   -13268.752   -13268.752    330.34385    330.34385    67716.954    67716.954   -446.55772   -446.55772 
Loop time of 761.113 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.114 ns/day, 211.420 hours/ns, 1.314 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    | 760        | 760        | 760        |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16433    | 0.16433    | 0.16433    |   0.0 |  0.02
Output  | 0.00017756 | 0.00017756 | 0.00017756 |   0.0 |  0.00
Modify  | 0.83668    | 0.83668    | 0.83668    |   0.0 |  0.11
Other   |            | 0.1082     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5960.00 ave        5960 max        5960 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:      538644.0 ave      538644 max      538644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538644
Ave neighs/atom = 134.66100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.035471754876, Press = -1.07472956826628
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13097.994   -13097.994   -13268.752   -13268.752    330.34385    330.34385    67716.954    67716.954   -446.55772   -446.55772 
   18000   -13090.683   -13090.683   -13261.828   -13261.828    331.09185    331.09185    67770.579    67770.579   -584.50589   -584.50589 
Loop time of 763.696 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.113 ns/day, 212.138 hours/ns, 1.309 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    | 762.57     | 762.57     | 762.57     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16695    | 0.16695    | 0.16695    |   0.0 |  0.02
Output  | 0.0001792  | 0.0001792  | 0.0001792  |   0.0 |  0.00
Modify  | 0.84799    | 0.84799    | 0.84799    |   0.0 |  0.11
Other   |            | 0.1091     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5999.00 ave        5999 max        5999 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:      538620.0 ave      538620 max      538620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538620
Ave neighs/atom = 134.65500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.951979145318, Press = 2.0368091948392
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13090.683   -13090.683   -13261.828   -13261.828    331.09185    331.09185    67770.579    67770.579   -584.50589   -584.50589 
   19000   -13101.333   -13101.333   -13268.606   -13268.606    323.60012    323.60012     67541.79     67541.79    1632.7307    1632.7307 
Loop time of 730.723 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.118 ns/day, 202.978 hours/ns, 1.369 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    | 729.66     | 729.66     | 729.66     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16017    | 0.16017    | 0.16017    |   0.0 |  0.02
Output  | 0.0001785  | 0.0001785  | 0.0001785  |   0.0 |  0.00
Modify  | 0.79681    | 0.79681    | 0.79681    |   0.0 |  0.11
Other   |            | 0.1049     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5938.00 ave        5938 max        5938 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:      538364.0 ave      538364 max      538364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538364
Ave neighs/atom = 134.59100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.783945269249, Press = 1.48732689961805
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13101.333   -13101.333   -13268.606   -13268.606    323.60012    323.60012     67541.79     67541.79    1632.7307    1632.7307 
   20000   -13090.059   -13090.059   -13262.077   -13262.077    332.78011    332.78011    67781.678    67781.678   -703.44135   -703.44135 
Loop time of 761.725 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.113 ns/day, 211.590 hours/ns, 1.313 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    | 760.61     | 760.61     | 760.61     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16737    | 0.16737    | 0.16737    |   0.0 |  0.02
Output  | 0.00017896 | 0.00017896 | 0.00017896 |   0.0 |  0.00
Modify  | 0.83694    | 0.83694    | 0.83694    |   0.0 |  0.11
Other   |            | 0.1078     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6027.00 ave        6027 max        6027 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:      538738.0 ave      538738 max      538738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538738
Ave neighs/atom = 134.68450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.790269942766, Press = -4.23534896014283
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13090.059   -13090.059   -13262.077   -13262.077    332.78011    332.78011    67781.678    67781.678   -703.44135   -703.44135 
   21000   -13085.387   -13085.387   -13259.539   -13259.539     336.9089     336.9089    67787.131    67787.131   -512.07438   -512.07438 
Loop time of 678.833 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.127 ns/day, 188.565 hours/ns, 1.473 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    | 677.87     | 677.87     | 677.87     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15193    | 0.15193    | 0.15193    |   0.0 |  0.02
Output  | 0.00023314 | 0.00023314 | 0.00023314 |   0.0 |  0.00
Modify  | 0.71154    | 0.71154    | 0.71154    |   0.0 |  0.10
Other   |            | 0.09785    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5968.00 ave        5968 max        5968 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:      538294.0 ave      538294 max      538294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538294
Ave neighs/atom = 134.57350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.823891244713, Press = 2.30714600456496
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13085.387   -13085.387   -13259.539   -13259.539     336.9089     336.9089    67787.131    67787.131   -512.07438   -512.07438 
   22000   -13091.181   -13091.181   -13264.787   -13264.787    335.85314    335.85314    67665.233    67665.233    552.60296    552.60296 
Loop time of 738.764 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.117 ns/day, 205.212 hours/ns, 1.354 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    | 737.71     | 737.71     | 737.71     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15995    | 0.15995    | 0.15995    |   0.0 |  0.02
Output  | 0.00017707 | 0.00017707 | 0.00017707 |   0.0 |  0.00
Modify  | 0.79215    | 0.79215    | 0.79215    |   0.0 |  0.11
Other   |            | 0.1049     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5962.00 ave        5962 max        5962 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:      538256.0 ave      538256 max      538256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538256
Ave neighs/atom = 134.56400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.978797073736, Press = 0.449683585465125
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13091.181   -13091.181   -13264.787   -13264.787    335.85314    335.85314    67665.233    67665.233    552.60296    552.60296 
   23000   -13089.962   -13089.962    -13260.51    -13260.51     329.9365     329.9365     67727.81     67727.81    50.792142    50.792142 
Loop time of 652.86 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.132 ns/day, 181.350 hours/ns, 1.532 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    | 651.95     | 651.95     | 651.95     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14762    | 0.14762    | 0.14762    |   0.0 |  0.02
Output  | 0.00017652 | 0.00017652 | 0.00017652 |   0.0 |  0.00
Modify  | 0.66931    | 0.66931    | 0.66931    |   0.0 |  0.10
Other   |            | 0.09603    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6007.00 ave        6007 max        6007 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:      538416.0 ave      538416 max      538416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538416
Ave neighs/atom = 134.60400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.970062636523, Press = -0.391361436328988
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13089.962   -13089.962    -13260.51    -13260.51     329.9365     329.9365     67727.81     67727.81    50.792142    50.792142 
   24000    -13089.02    -13089.02   -13259.893   -13259.893    330.56559    330.56559    67785.101    67785.101   -540.65644   -540.65644 
Loop time of 653.774 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.132 ns/day, 181.604 hours/ns, 1.530 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    | 652.86     | 652.86     | 652.86     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1461     | 0.1461     | 0.1461     |   0.0 |  0.02
Output  | 0.00017788 | 0.00017788 | 0.00017788 |   0.0 |  0.00
Modify  | 0.67319    | 0.67319    | 0.67319    |   0.0 |  0.10
Other   |            | 0.09532    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5959.00 ave        5959 max        5959 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:      538614.0 ave      538614 max      538614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538614
Ave neighs/atom = 134.65350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.98830277563, Press = 1.098738671984
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -13089.02    -13089.02   -13259.893   -13259.893    330.56559    330.56559    67785.101    67785.101   -540.65644   -540.65644 
   25000   -13088.655   -13088.655   -13264.017   -13264.017    339.24926    339.24926    67567.965    67567.965    1714.7704    1714.7704 
Loop time of 665.293 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.130 ns/day, 184.804 hours/ns, 1.503 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    | 664.36     | 664.36     | 664.36     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14887    | 0.14887    | 0.14887    |   0.0 |  0.02
Output  | 0.0002503  | 0.0002503  | 0.0002503  |   0.0 |  0.00
Modify  | 0.6891     | 0.6891     | 0.6891     |   0.0 |  0.10
Other   |            | 0.09876    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5994.00 ave        5994 max        5994 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:      538356.0 ave      538356 max      538356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538356
Ave neighs/atom = 134.58900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.925325792531, Press = 1.63734661982986
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13088.655   -13088.655   -13264.017   -13264.017    339.24926    339.24926    67567.965    67567.965    1714.7704    1714.7704 
   26000    -13095.79    -13095.79   -13263.624   -13263.624    324.68669    324.68669    67710.002    67710.002   -10.639822   -10.639822 
Loop time of 751.973 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.115 ns/day, 208.881 hours/ns, 1.330 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    | 750.88     | 750.88     | 750.88     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16471    | 0.16471    | 0.16471    |   0.0 |  0.02
Output  | 0.0002246  | 0.0002246  | 0.0002246  |   0.0 |  0.00
Modify  | 0.81544    | 0.81544    | 0.81544    |   0.0 |  0.11
Other   |            | 0.1084     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6034.00 ave        6034 max        6034 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:      538750.0 ave      538750 max      538750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538750
Ave neighs/atom = 134.68750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.90432159769, Press = -1.29187752041943
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -13095.79    -13095.79   -13263.624   -13263.624    324.68669    324.68669    67710.002    67710.002   -10.639822   -10.639822 
   27000   -13091.132   -13091.132   -13264.725   -13264.725    335.82664    335.82664     67774.37     67774.37   -790.11601   -790.11601 
Loop time of 666.383 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.130 ns/day, 185.106 hours/ns, 1.501 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    | 665.44     | 665.44     | 665.44     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14871    | 0.14871    | 0.14871    |   0.0 |  0.02
Output  | 0.00017635 | 0.00017635 | 0.00017635 |   0.0 |  0.00
Modify  | 0.69347    | 0.69347    | 0.69347    |   0.0 |  0.10
Other   |            | 0.09949    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5980.00 ave        5980 max        5980 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:      538538.0 ave      538538 max      538538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538538
Ave neighs/atom = 134.63450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.89794775484, Press = 1.2863356644285
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13091.132   -13091.132   -13264.725   -13264.725    335.82664    335.82664     67774.37     67774.37   -790.11601   -790.11601 
   28000   -13092.038   -13092.038    -13261.53    -13261.53    327.89447    327.89447    67618.099    67618.099    1242.3368    1242.3368 
Loop time of 665.878 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.130 ns/day, 184.966 hours/ns, 1.502 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    | 664.94     | 664.94     | 664.94     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14926    | 0.14926    | 0.14926    |   0.0 |  0.02
Output  | 0.0001771  | 0.0001771  | 0.0001771  |   0.0 |  0.00
Modify  | 0.69182    | 0.69182    | 0.69182    |   0.0 |  0.10
Other   |            | 0.09979    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5996.00 ave        5996 max        5996 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:      538330.0 ave      538330 max      538330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538330
Ave neighs/atom = 134.58250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.952481345693, Press = 0.885702407023746
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13092.038   -13092.038    -13261.53    -13261.53    327.89447    327.89447    67618.099    67618.099    1242.3368    1242.3368 
   29000   -13087.731   -13087.731   -13260.956   -13260.956     335.1142     335.1142    67759.235    67759.235   -337.08936   -337.08936 
Loop time of 727.24 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.119 ns/day, 202.011 hours/ns, 1.375 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    | 726.19     | 726.19     | 726.19     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15957    | 0.15957    | 0.15957    |   0.0 |  0.02
Output  | 0.00023331 | 0.00023331 | 0.00023331 |   0.0 |  0.00
Modify  | 0.78715    | 0.78715    | 0.78715    |   0.0 |  0.11
Other   |            | 0.105      |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5958.00 ave        5958 max        5958 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:      538742.0 ave      538742 max      538742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538742
Ave neighs/atom = 134.68550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.016681532032, Press = -0.960101594333967
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13087.731   -13087.731   -13260.956   -13260.956     335.1142     335.1142    67759.235    67759.235   -337.08936   -337.08936 
   30000   -13095.431   -13095.431   -13265.572   -13265.572     329.1488     329.1488    67758.906    67758.906   -669.98093   -669.98093 
Loop time of 688.537 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.125 ns/day, 191.260 hours/ns, 1.452 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    | 687.55     | 687.55     | 687.55     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15595    | 0.15595    | 0.15595    |   0.0 |  0.02
Output  | 0.00045401 | 0.00045401 | 0.00045401 |   0.0 |  0.00
Modify  | 0.7312     | 0.7312     | 0.7312     |   0.0 |  0.11
Other   |            | 0.09925    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6028.00 ave        6028 max        6028 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:      538358.0 ave      538358 max      538358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538358
Ave neighs/atom = 134.58950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.022564623747, Press = 1.21618282949116
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13095.431   -13095.431   -13265.572   -13265.572     329.1488     329.1488    67758.906    67758.906   -669.98093   -669.98093 
   31000   -13092.856   -13092.856   -13265.123   -13265.123    333.26248    333.26248    67667.563    67667.563    456.85849    456.85849 
Loop time of 699.386 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.124 ns/day, 194.274 hours/ns, 1.430 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    | 698.39     | 698.39     | 698.39     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15639    | 0.15639    | 0.15639    |   0.0 |  0.02
Output  | 0.00017753 | 0.00017753 | 0.00017753 |   0.0 |  0.00
Modify  | 0.74303    | 0.74303    | 0.74303    |   0.0 |  0.11
Other   |            | 0.1017     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5975.00 ave        5975 max        5975 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:      538344.0 ave      538344 max      538344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538344
Ave neighs/atom = 134.58600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.022610945403, Press = 0.766854184633534
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13092.856   -13092.856   -13265.123   -13265.123    333.26248    333.26248    67667.563    67667.563    456.85849    456.85849 
   32000   -13090.403   -13090.403   -13264.568   -13264.568    336.93487    336.93487    67698.695    67698.695    200.36008    200.36008 
Loop time of 717.533 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.120 ns/day, 199.315 hours/ns, 1.394 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    | 716.5      | 716.5      | 716.5      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15798    | 0.15798    | 0.15798    |   0.0 |  0.02
Output  | 0.00022759 | 0.00022759 | 0.00022759 |   0.0 |  0.00
Modify  | 0.7691     | 0.7691     | 0.7691     |   0.0 |  0.11
Other   |            | 0.1033     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5980.00 ave        5980 max        5980 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:      538534.0 ave      538534 max      538534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538534
Ave neighs/atom = 134.63350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.945802713465, Press = -0.195527006736802
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13090.403   -13090.403   -13264.568   -13264.568    336.93487    336.93487    67698.695    67698.695    200.36008    200.36008 
   33000   -13090.465   -13090.465   -13263.192   -13263.192    334.15294    334.15294    67781.044    67781.044   -680.67926   -680.67926 
Loop time of 752.674 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.115 ns/day, 209.076 hours/ns, 1.329 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    | 751.57     | 751.57     | 751.57     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16667    | 0.16667    | 0.16667    |   0.0 |  0.02
Output  | 0.00017881 | 0.00017881 | 0.00017881 |   0.0 |  0.00
Modify  | 0.82642    | 0.82642    | 0.82642    |   0.0 |  0.11
Other   |            | 0.1064     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5995.00 ave        5995 max        5995 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:      538426.0 ave      538426 max      538426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538426
Ave neighs/atom = 134.60650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.919028500769, Press = 0.0330822635577376
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13090.465   -13090.465   -13263.192   -13263.192    334.15294    334.15294    67781.044    67781.044   -680.67926   -680.67926 
   34000   -13091.409   -13091.409   -13263.874   -13263.874    333.64368    333.64368    67693.393    67693.393    218.96696    218.96696 
Loop time of 709.026 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.122 ns/day, 196.952 hours/ns, 1.410 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    | 708        | 708        | 708        |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15609    | 0.15609    | 0.15609    |   0.0 |  0.02
Output  | 0.0001779  | 0.0001779  | 0.0001779  |   0.0 |  0.00
Modify  | 0.76393    | 0.76393    | 0.76393    |   0.0 |  0.11
Other   |            | 0.1032     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5933.00 ave        5933 max        5933 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:      538404.0 ave      538404 max      538404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538404
Ave neighs/atom = 134.60100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.876406846945, Press = 1.75301032379289
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13091.409   -13091.409   -13263.874   -13263.874    333.64368    333.64368    67693.393    67693.393    218.96696    218.96696 
   35000   -13086.128   -13086.128   -13260.607   -13260.607    337.54021    337.54021    67616.914    67616.914    1453.3847    1453.3847 
Loop time of 729.034 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.119 ns/day, 202.510 hours/ns, 1.372 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    | 727.97     | 727.97     | 727.97     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16386    | 0.16386    | 0.16386    |   0.0 |  0.02
Output  | 0.00017981 | 0.00017981 | 0.00017981 |   0.0 |  0.00
Modify  | 0.79659    | 0.79659    | 0.79659    |   0.0 |  0.11
Other   |            | 0.1048     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6035.00 ave        6035 max        6035 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:      538548.0 ave      538548 max      538548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538548
Ave neighs/atom = 134.63700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.928404807912, Press = -1.22831413480133
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -13086.128   -13086.128   -13260.607   -13260.607    337.54021    337.54021    67616.914    67616.914    1453.3847    1453.3847 
   36000   -13088.885   -13088.885   -13260.606   -13260.606    332.20513    332.20513    67795.209    67795.209   -724.06567   -724.06567 
Loop time of 688.685 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.125 ns/day, 191.301 hours/ns, 1.452 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    | 687.7      | 687.7      | 687.7      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15362    | 0.15362    | 0.15362    |   0.0 |  0.02
Output  | 0.00017931 | 0.00017931 | 0.00017931 |   0.0 |  0.00
Modify  | 0.7293     | 0.7293     | 0.7293     |   0.0 |  0.11
Other   |            | 0.09988    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5995.00 ave        5995 max        5995 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:      538702.0 ave      538702 max      538702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538702
Ave neighs/atom = 134.67550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
67715.3850898773

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0