# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.620000123977662*${_u_distance}
variable latticeconst_converted equal 3.620000123977662*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.62000012397766
Lattice spacing in x,y,z = 3.6200001 3.6200001 3.6200001
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 (36.200001 36.200001 36.200001)
  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 (36.200001 36.200001 36.200001)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu

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

kim interactions Cu
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000
pair_coeff * * Cu
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47437.9328739587    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9328739587/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9328739587/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9328739587/(1*1*${_u_distance})
variable      V0_metal equal 47437.9328739587/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47437.9328739587*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47437.9328739587 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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_657255834688_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13998.129   -13998.129       -14160       -14160       313.15       313.15    47437.933    47437.933    3644.6637    3644.6637 
    1000   -13825.372   -13825.372   -13987.026   -13987.026    312.72996    312.72996    48075.058    48075.058    320.07651    320.07651 
Loop time of 29.2512 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.954 ns/day, 8.125 hours/ns, 34.187 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.795     | 28.795     | 28.795     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073195   | 0.073195   | 0.073195   |   0.0 |  0.25
Output  | 0.00049139 | 0.00049139 | 0.00049139 |   0.0 |  0.00
Modify  | 0.32555    | 0.32555    | 0.32555    |   0.0 |  1.11
Other   |            | 0.05732    |            |       |  0.20

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      704000.0 ave      704000 max      704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176.00000
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13825.372   -13825.372   -13987.026   -13987.026    312.72996    312.72996    48075.058    48075.058    320.07651    320.07651 
    2000   -13838.288   -13838.288   -13999.304   -13999.304    311.49669    311.49669    48042.606    48042.606   -335.14976   -335.14976 
Loop time of 30.1513 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.866 ns/day, 8.375 hours/ns, 33.166 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    | 29.665     | 29.665     | 29.665     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077605   | 0.077605   | 0.077605   |   0.0 |  0.26
Output  | 0.00015805 | 0.00015805 | 0.00015805 |   0.0 |  0.00
Modify  | 0.34711    | 0.34711    | 0.34711    |   0.0 |  1.15
Other   |            | 0.06172    |            |       |  0.20

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      672620.0 ave      672620 max      672620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672620
Ave neighs/atom = 168.15500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13838.288   -13838.288   -13999.304   -13999.304    311.49669    311.49669    48042.606    48042.606   -335.14976   -335.14976 
    3000    -13830.31    -13830.31   -13995.682   -13995.682     319.9223     319.9223    48071.348    48071.348    -590.1038    -590.1038 
Loop time of 29.032 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.976 ns/day, 8.064 hours/ns, 34.445 timesteps/s
98.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.594     | 28.594     | 28.594     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069386   | 0.069386   | 0.069386   |   0.0 |  0.24
Output  | 0.0001678  | 0.0001678  | 0.0001678  |   0.0 |  0.00
Modify  | 0.31458    | 0.31458    | 0.31458    |   0.0 |  1.08
Other   |            | 0.05363    |            |       |  0.18

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      674240.0 ave      674240 max      674240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674240
Ave neighs/atom = 168.56000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -13830.31    -13830.31   -13995.682   -13995.682     319.9223     319.9223    48071.348    48071.348    -590.1038    -590.1038 
    4000   -13838.928   -13838.928   -13997.613   -13997.613    306.98667    306.98667    48013.557    48013.557    744.06933    744.06933 
Loop time of 30.0586 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.874 ns/day, 8.350 hours/ns, 33.268 timesteps/s
99.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.59      | 29.59      | 29.59      |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073498   | 0.073498   | 0.073498   |   0.0 |  0.24
Output  | 0.00018432 | 0.00018432 | 0.00018432 |   0.0 |  0.00
Modify  | 0.33396    | 0.33396    | 0.33396    |   0.0 |  1.11
Other   |            | 0.0606     |            |       |  0.20

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      673662.0 ave      673662 max      673662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673662
Ave neighs/atom = 168.41550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13838.928   -13838.928   -13997.613   -13997.613    306.98667    306.98667    48013.557    48013.557    744.06933    744.06933 
    5000   -13830.595   -13830.595   -13993.868   -13993.868    315.86246    315.86246    48074.567    48074.567   -478.04952   -478.04952 
Loop time of 28.6336 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.017 ns/day, 7.954 hours/ns, 34.924 timesteps/s
98.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.227     | 28.227     | 28.227     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065087   | 0.065087   | 0.065087   |   0.0 |  0.23
Output  | 0.0001063  | 0.0001063  | 0.0001063  |   0.0 |  0.00
Modify  | 0.29545    | 0.29545    | 0.29545    |   0.0 |  1.03
Other   |            | 0.04637    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      674952.0 ave      674952 max      674952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674952
Ave neighs/atom = 168.73800
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 = 318.650431348556, Press = -27.7083634631963
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13830.595   -13830.595   -13993.868   -13993.868    315.86246    315.86246    48074.567    48074.567   -478.04952   -478.04952 
    6000   -13835.202   -13835.202   -13998.107   -13998.107    315.15091    315.15091    48068.542    48068.542   -936.43747   -936.43747 
Loop time of 29.1902 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.960 ns/day, 8.108 hours/ns, 34.258 timesteps/s
99.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.729     | 28.729     | 28.729     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069256   | 0.069256   | 0.069256   |   0.0 |  0.24
Output  | 0.00011312 | 0.00011312 | 0.00011312 |   0.0 |  0.00
Modify  | 0.33508    | 0.33508    | 0.33508    |   0.0 |  1.15
Other   |            | 0.05701    |            |       |  0.20

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      673794.0 ave      673794 max      673794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673794
Ave neighs/atom = 168.44850
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 = 312.998524654613, Press = -55.1432323302548
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13835.202   -13835.202   -13998.107   -13998.107    315.15091    315.15091    48068.542    48068.542   -936.43747   -936.43747 
    7000   -13833.666   -13833.666   -13998.133   -13998.133    318.17141    318.17141    47962.219    47962.219      2106.83      2106.83 
Loop time of 29.1303 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.966 ns/day, 8.092 hours/ns, 34.329 timesteps/s
98.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.68      | 28.68      | 28.68      |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068579   | 0.068579   | 0.068579   |   0.0 |  0.24
Output  | 0.00011973 | 0.00011973 | 0.00011973 |   0.0 |  0.00
Modify  | 0.32546    | 0.32546    | 0.32546    |   0.0 |  1.12
Other   |            | 0.0564     |            |       |  0.19

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      673962.0 ave      673962 max      673962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673962
Ave neighs/atom = 168.49050
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 = 313.416139735372, Press = 9.01572532922645
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13833.666   -13833.666   -13998.133   -13998.133    318.17141    318.17141    47962.219    47962.219      2106.83      2106.83 
    8000   -13834.383   -13834.383   -13998.246   -13998.246    317.00387    317.00387    48076.658    48076.658   -1103.7446   -1103.7446 
Loop time of 30.6468 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.819 ns/day, 8.513 hours/ns, 32.630 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    | 30.153     | 30.153     | 30.153     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075307   | 0.075307   | 0.075307   |   0.0 |  0.25
Output  | 0.00010863 | 0.00010863 | 0.00010863 |   0.0 |  0.00
Modify  | 0.35254    | 0.35254    | 0.35254    |   0.0 |  1.15
Other   |            | 0.06575    |            |       |  0.21

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      675978.0 ave      675978 max      675978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675978
Ave neighs/atom = 168.99450
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 = 312.914815570401, Press = 7.5962308136678
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13834.383   -13834.383   -13998.246   -13998.246    317.00387    317.00387    48076.658    48076.658   -1103.7446   -1103.7446 
    9000   -13834.713   -13834.713   -13996.235   -13996.235    312.47527    312.47527    48070.739    48070.739   -753.84956   -753.84956 
Loop time of 30.1085 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.870 ns/day, 8.363 hours/ns, 33.213 timesteps/s
98.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.639     | 29.639     | 29.639     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07281    | 0.07281    | 0.07281    |   0.0 |  0.24
Output  | 7.9854e-05 | 7.9854e-05 | 7.9854e-05 |   0.0 |  0.00
Modify  | 0.33908    | 0.33908    | 0.33908    |   0.0 |  1.13
Other   |            | 0.05714    |            |       |  0.19

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      673522.0 ave      673522 max      673522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673522
Ave neighs/atom = 168.38050
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 = 312.76042113666, Press = -3.83692245935312
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13834.713   -13834.713   -13996.235   -13996.235    312.47527    312.47527    48070.739    48070.739   -753.84956   -753.84956 
   10000   -13834.648   -13834.648   -13994.168   -13994.168    308.60218    308.60218    48007.748    48007.748     1317.778     1317.778 
Loop time of 28.3728 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.045 ns/day, 7.881 hours/ns, 35.245 timesteps/s
98.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.956     | 27.956     | 27.956     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063962   | 0.063962   | 0.063962   |   0.0 |  0.23
Output  | 0.00012892 | 0.00012892 | 0.00012892 |   0.0 |  0.00
Modify  | 0.3036     | 0.3036     | 0.3036     |   0.0 |  1.07
Other   |            | 0.04894    |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      673788.0 ave      673788 max      673788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673788
Ave neighs/atom = 168.44700
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 = 312.84618325476, Press = -1.6065311338467
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13834.648   -13834.648   -13994.168   -13994.168    308.60218    308.60218    48007.748    48007.748     1317.778     1317.778 
   11000   -13834.654   -13834.654   -13995.671   -13995.671    311.50002    311.50002    48031.268    48031.268    356.54772    356.54772 
Loop time of 30.7985 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.805 ns/day, 8.555 hours/ns, 32.469 timesteps/s
98.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.311     | 30.311     | 30.311     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074336   | 0.074336   | 0.074336   |   0.0 |  0.24
Output  | 8.084e-05  | 8.084e-05  | 8.084e-05  |   0.0 |  0.00
Modify  | 0.35271    | 0.35271    | 0.35271    |   0.0 |  1.15
Other   |            | 0.06075    |            |       |  0.20

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      674728.0 ave      674728 max      674728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674728
Ave neighs/atom = 168.68200
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 = 313.093695677247, Press = 1.61600794221632
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13834.654   -13834.654   -13995.671   -13995.671    311.50002    311.50002    48031.268    48031.268    356.54772    356.54772 
   12000   -13829.241   -13829.241   -13996.292   -13996.292    323.17101    323.17101    48119.993    48119.993   -1989.0298   -1989.0298 
Loop time of 30.3309 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.849 ns/day, 8.425 hours/ns, 32.970 timesteps/s
98.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.846     | 29.846     | 29.846     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072843   | 0.072843   | 0.072843   |   0.0 |  0.24
Output  | 0.00023994 | 0.00023994 | 0.00023994 |   0.0 |  0.00
Modify  | 0.3466     | 0.3466     | 0.3466     |   0.0 |  1.14
Other   |            | 0.06554    |            |       |  0.22

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      674062.0 ave      674062 max      674062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674062
Ave neighs/atom = 168.51550
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 = 313.283493225494, Press = 2.1032943512242
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13829.241   -13829.241   -13996.292   -13996.292    323.17101    323.17101    48119.993    48119.993   -1989.0298   -1989.0298 
   13000   -13834.802   -13834.802    -13995.44    -13995.44    310.76599    310.76599    48017.598    48017.598    828.05014    828.05014 
Loop time of 30.9996 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.787 ns/day, 8.611 hours/ns, 32.259 timesteps/s
98.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.463     | 30.463     | 30.463     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077464   | 0.077464   | 0.077464   |   0.0 |  0.25
Output  | 0.0001145  | 0.0001145  | 0.0001145  |   0.0 |  0.00
Modify  | 0.37494    | 0.37494    | 0.37494    |   0.0 |  1.21
Other   |            | 0.08422    |            |       |  0.27

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      672614.0 ave      672614 max      672614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672614
Ave neighs/atom = 168.15350
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 = 313.406393889261, Press = -6.3259080688397
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13834.802   -13834.802    -13995.44    -13995.44    310.76599    310.76599    48017.598    48017.598    828.05014    828.05014 
   14000   -13839.367   -13839.367   -14000.304   -14000.304    311.34341    311.34341    48020.765    48020.765    214.06059    214.06059 
Loop time of 28.6191 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.019 ns/day, 7.950 hours/ns, 34.942 timesteps/s
98.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.187     | 28.187     | 28.187     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066708   | 0.066708   | 0.066708   |   0.0 |  0.23
Output  | 0.00011492 | 0.00011492 | 0.00011492 |   0.0 |  0.00
Modify  | 0.31379    | 0.31379    | 0.31379    |   0.0 |  1.10
Other   |            | 0.05184    |            |       |  0.18

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      674584.0 ave      674584 max      674584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674584
Ave neighs/atom = 168.64600
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 = 313.183949394938, Press = 3.83956351739783
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13839.367   -13839.367   -14000.304   -14000.304    311.34341    311.34341    48020.765    48020.765    214.06059    214.06059 
   15000    -13834.29    -13834.29   -13994.116   -13994.116    309.19379    309.19379     48120.71     48120.71   -1887.5743   -1887.5743 
Loop time of 28.1917 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.065 ns/day, 7.831 hours/ns, 35.471 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    | 27.771     | 27.771     | 27.771     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067016   | 0.067016   | 0.067016   |   0.0 |  0.24
Output  | 0.00013719 | 0.00013719 | 0.00013719 |   0.0 |  0.00
Modify  | 0.30641    | 0.30641    | 0.30641    |   0.0 |  1.09
Other   |            | 0.04759    |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      674832.0 ave      674832 max      674832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674832
Ave neighs/atom = 168.70800
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 = 313.046706293187, Press = -2.94405227949776
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -13834.29    -13834.29   -13994.116   -13994.116    309.19379    309.19379     48120.71     48120.71   -1887.5743   -1887.5743 
   16000   -13832.064   -13832.064   -13996.495   -13996.495    318.10228    318.10228    48011.118    48011.118    1035.0676    1035.0676 
Loop time of 30.901 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.796 ns/day, 8.584 hours/ns, 32.361 timesteps/s
98.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.393     | 30.393     | 30.393     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076444   | 0.076444   | 0.076444   |   0.0 |  0.25
Output  | 0.00016465 | 0.00016465 | 0.00016465 |   0.0 |  0.00
Modify  | 0.365      | 0.365      | 0.365      |   0.0 |  1.18
Other   |            | 0.0662     |            |       |  0.21

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      672180.0 ave      672180 max      672180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672180
Ave neighs/atom = 168.04500
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 = 312.913330597884, Press = -1.84723668356208
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13832.064   -13832.064   -13996.495   -13996.495    318.10228    318.10228    48011.118    48011.118    1035.0676    1035.0676 
   17000    -13836.98    -13836.98    -13995.54    -13995.54    306.74477    306.74477    48044.395    48044.395    162.92872    162.92872 
Loop time of 29.277 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.951 ns/day, 8.132 hours/ns, 34.157 timesteps/s
99.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.825     | 28.825     | 28.825     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069685   | 0.069685   | 0.069685   |   0.0 |  0.24
Output  | 0.00023348 | 0.00023348 | 0.00023348 |   0.0 |  0.00
Modify  | 0.32949    | 0.32949    | 0.32949    |   0.0 |  1.13
Other   |            | 0.05246    |            |       |  0.18

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      674620.0 ave      674620 max      674620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674620
Ave neighs/atom = 168.65500
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 = 313.01731853749, Press = 3.96935481031253
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -13836.98    -13836.98    -13995.54    -13995.54    306.74477    306.74477    48044.395    48044.395    162.92872    162.92872 
   18000   -13835.922   -13835.922   -13994.083   -13994.083    305.97437    305.97437    48084.245    48084.245   -993.30267   -993.30267 
Loop time of 27.7362 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.115 ns/day, 7.705 hours/ns, 36.054 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    | 27.332     | 27.332     | 27.332     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064097   | 0.064097   | 0.064097   |   0.0 |  0.23
Output  | 0.00011201 | 0.00011201 | 0.00011201 |   0.0 |  0.00
Modify  | 0.29585    | 0.29585    | 0.29585    |   0.0 |  1.07
Other   |            | 0.04401    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      674038.0 ave      674038 max      674038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674038
Ave neighs/atom = 168.50950
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 = 313.074815879064, Press = -0.720405142048709
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13835.922   -13835.922   -13994.083   -13994.083    305.97437    305.97437    48084.245    48084.245   -993.30267   -993.30267 
   19000   -13835.868   -13835.868   -13996.205   -13996.205    310.18315    310.18315    48045.369    48045.369    86.173551    86.173551 
Loop time of 28.9988 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.979 ns/day, 8.055 hours/ns, 34.484 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    | 28.547     | 28.547     | 28.547     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07076    | 0.07076    | 0.07076    |   0.0 |  0.24
Output  | 0.00011613 | 0.00011613 | 0.00011613 |   0.0 |  0.00
Modify  | 0.32635    | 0.32635    | 0.32635    |   0.0 |  1.13
Other   |            | 0.05448    |            |       |  0.19

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      673120.0 ave      673120 max      673120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673120
Ave neighs/atom = 168.28000
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 = 312.953783169892, Press = -3.82565623782039
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13835.868   -13835.868   -13996.205   -13996.205    310.18315    310.18315    48045.369    48045.369    86.173551    86.173551 
   20000   -13833.157   -13833.157   -13996.907   -13996.907    316.78502    316.78502    47964.558    47964.558    2271.7421    2271.7421 
Loop time of 29.6008 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.919 ns/day, 8.222 hours/ns, 33.783 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    | 29.114     | 29.114     | 29.114     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076357   | 0.076357   | 0.076357   |   0.0 |  0.26
Output  | 0.00011947 | 0.00011947 | 0.00011947 |   0.0 |  0.00
Modify  | 0.35153    | 0.35153    | 0.35153    |   0.0 |  1.19
Other   |            | 0.05908    |            |       |  0.20

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      673992.0 ave      673992 max      673992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673992
Ave neighs/atom = 168.49800
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 = 312.963236848572, Press = 1.12279408104063
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13833.157   -13833.157   -13996.907   -13996.907    316.78502    316.78502    47964.558    47964.558    2271.7421    2271.7421 
   21000   -13829.342   -13829.342   -13991.499   -13991.499    313.70461    313.70461    48106.407    48106.407   -1118.3947   -1118.3947 
Loop time of 28.0421 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.081 ns/day, 7.789 hours/ns, 35.661 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.628     | 27.628     | 27.628     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06549    | 0.06549    | 0.06549    |   0.0 |  0.23
Output  | 0.00010219 | 0.00010219 | 0.00010219 |   0.0 |  0.00
Modify  | 0.30182    | 0.30182    | 0.30182    |   0.0 |  1.08
Other   |            | 0.04655    |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      676260.0 ave      676260 max      676260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 676260
Ave neighs/atom = 169.06500
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 = 312.990409157935, Press = 4.31929639625911
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13829.342   -13829.342   -13991.499   -13991.499    313.70461    313.70461    48106.407    48106.407   -1118.3947   -1118.3947 
   22000   -13836.919   -13836.919    -13997.18    -13997.18    310.03459    310.03459    48042.173    48042.173   -59.306975   -59.306975 
Loop time of 28.1318 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.071 ns/day, 7.814 hours/ns, 35.547 timesteps/s
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.707     | 27.707     | 27.707     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06489    | 0.06489    | 0.06489    |   0.0 |  0.23
Output  | 0.00010856 | 0.00010856 | 0.00010856 |   0.0 |  0.00
Modify  | 0.3158     | 0.3158     | 0.3158     |   0.0 |  1.12
Other   |            | 0.04452    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      672936.0 ave      672936 max      672936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672936
Ave neighs/atom = 168.23400
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 = 313.080622299689, Press = -1.69259979303945
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13836.919   -13836.919    -13997.18    -13997.18    310.03459    310.03459    48042.173    48042.173   -59.306975   -59.306975 
   23000   -13831.924   -13831.924   -13995.176   -13995.176    315.82331    315.82331    48039.615    48039.615    244.11363    244.11363 
Loop time of 27.9338 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.093 ns/day, 7.759 hours/ns, 35.799 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    | 27.521     | 27.521     | 27.521     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064803   | 0.064803   | 0.064803   |   0.0 |  0.23
Output  | 0.00010483 | 0.00010483 | 0.00010483 |   0.0 |  0.00
Modify  | 0.30155    | 0.30155    | 0.30155    |   0.0 |  1.08
Other   |            | 0.04587    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      674392.0 ave      674392 max      674392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674392
Ave neighs/atom = 168.59800
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 = 313.125267310945, Press = 0.871620233416506
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13831.924   -13831.924   -13995.176   -13995.176    315.82331    315.82331    48039.615    48039.615    244.11363    244.11363 
   24000   -13838.984   -13838.984   -13998.564   -13998.564    308.71791    308.71791    48069.728    48069.728   -1015.9388   -1015.9388 
Loop time of 28.3153 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.051 ns/day, 7.865 hours/ns, 35.317 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.885     | 27.885     | 27.885     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065633   | 0.065633   | 0.065633   |   0.0 |  0.23
Output  | 0.00010548 | 0.00010548 | 0.00010548 |   0.0 |  0.00
Modify  | 0.31767    | 0.31767    | 0.31767    |   0.0 |  1.12
Other   |            | 0.04688    |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      674686.0 ave      674686 max      674686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674686
Ave neighs/atom = 168.67150
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 = 313.130885803667, Press = 0.866849291572542
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13838.984   -13838.984   -13998.564   -13998.564    308.71791    308.71791    48069.728    48069.728   -1015.9388   -1015.9388 
   25000   -13832.526   -13832.526   -13993.927   -13993.927    312.24136    312.24136    48021.869    48021.869    944.88809    944.88809 
Loop time of 27.3775 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.156 ns/day, 7.605 hours/ns, 36.526 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    | 26.989     | 26.989     | 26.989     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0626     | 0.0626     | 0.0626     |   0.0 |  0.23
Output  | 0.00010842 | 0.00010842 | 0.00010842 |   0.0 |  0.00
Modify  | 0.28516    | 0.28516    | 0.28516    |   0.0 |  1.04
Other   |            | 0.04082    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      673892.0 ave      673892 max      673892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673892
Ave neighs/atom = 168.47300
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 = 313.057345440335, Press = -2.95654307679514
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13832.526   -13832.526   -13993.927   -13993.927    312.24136    312.24136    48021.869    48021.869    944.88809    944.88809 
   26000   -13839.149   -13839.149   -14001.092   -14001.092    313.28973    313.28973    47960.413    47960.413    1877.2492    1877.2492 
Loop time of 27.5992 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.131 ns/day, 7.666 hours/ns, 36.233 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.206     | 27.206     | 27.206     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062733   | 0.062733   | 0.062733   |   0.0 |  0.23
Output  | 0.00010731 | 0.00010731 | 0.00010731 |   0.0 |  0.00
Modify  | 0.28809    | 0.28809    | 0.28809    |   0.0 |  1.04
Other   |            | 0.04206    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      674524.0 ave      674524 max      674524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674524
Ave neighs/atom = 168.63100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.016120454984, Press = 3.03024211696151
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13839.149   -13839.149   -14001.092   -14001.092    313.28973    313.28973    47960.413    47960.413    1877.2492    1877.2492 
   27000    -13832.93    -13832.93   -13997.134   -13997.134    317.66557    317.66557     48079.12     48079.12   -1000.4041   -1000.4041 
Loop time of 27.6121 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.129 ns/day, 7.670 hours/ns, 36.216 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    | 27.201     | 27.201     | 27.201     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063531   | 0.063531   | 0.063531   |   0.0 |  0.23
Output  | 0.00011051 | 0.00011051 | 0.00011051 |   0.0 |  0.00
Modify  | 0.30447    | 0.30447    | 0.30447    |   0.0 |  1.10
Other   |            | 0.04272    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      676162.0 ave      676162 max      676162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 676162
Ave neighs/atom = 169.04050
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 = 313.01979591093, Press = 0.278175695997561
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    -13832.93    -13832.93   -13997.134   -13997.134    317.66557    317.66557     48079.12     48079.12   -1000.4041   -1000.4041 
   28000   -13833.337   -13833.337   -13996.097   -13996.097    314.86965    314.86965    48034.349    48034.349      412.356      412.356 
Loop time of 27.5842 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.132 ns/day, 7.662 hours/ns, 36.253 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.188     | 27.188     | 27.188     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063024   | 0.063024   | 0.063024   |   0.0 |  0.23
Output  | 0.00010525 | 0.00010525 | 0.00010525 |   0.0 |  0.00
Modify  | 0.29114    | 0.29114    | 0.29114    |   0.0 |  1.06
Other   |            | 0.04232    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      673856.0 ave      673856 max      673856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673856
Ave neighs/atom = 168.46400
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 = 313.048968598635, Press = 1.20253301564923
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13833.337   -13833.337   -13996.097   -13996.097    314.86965    314.86965    48034.349    48034.349      412.356      412.356 
   29000   -13833.477   -13833.477    -13996.44    -13996.44    315.26123    315.26123    48072.284    48072.284   -767.56655   -767.56655 
Loop time of 28.0926 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.076 ns/day, 7.803 hours/ns, 35.597 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.682     | 27.682     | 27.682     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064658   | 0.064658   | 0.064658   |   0.0 |  0.23
Output  | 8.0466e-05 | 8.0466e-05 | 8.0466e-05 |   0.0 |  0.00
Modify  | 0.30081    | 0.30081    | 0.30081    |   0.0 |  1.07
Other   |            | 0.04527    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      674816.0 ave      674816 max      674816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674816
Ave neighs/atom = 168.70400
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
48044.1471998375

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0