# 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 4.0729350447654715*${_u_distance}
variable latticeconst_converted equal 4.0729350447654715*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.07293504476547
Lattice spacing in x,y,z = 4.0729350 4.0729350 4.0729350
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.729350 40.729350 40.729350)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.729350 40.729350 40.729350)
  create_atoms CPU = 0.004 seconds

variable mass_converted equal 196.96655*${_u_mass}
variable mass_converted equal 196.96655*1

kim_interactions Au

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

kim interactions Au
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_LeeShimBaskes_2003_Au__MO_774911580446_000
pair_coeff * * Au
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67565.1043772862    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67565.1043772862/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67565.1043772862/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67565.1043772862/(1*1*${_u_distance})
variable      V0_metal equal 67565.1043772862/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67565.1043772862*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67565.1043772862 Angstroms^3

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

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_774911580446_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15568.467   -15568.467       -15720       -15720       293.15       293.15    67565.104    67565.104    2395.5372    2395.5372 
    1000   -15408.809   -15408.809   -15565.267   -15565.267    302.67765    302.67765     68618.36     68618.36    783.26842    783.26842 
Loop time of 192.837 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.448 ns/day, 53.566 hours/ns, 5.186 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    | 191.94     | 191.94     | 191.94     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14561    | 0.14561    | 0.14561    |   0.0 |  0.08
Output  | 0.0002693  | 0.0002693  | 0.0002693  |   0.0 |  0.00
Modify  | 0.65453    | 0.65453    | 0.65453    |   0.0 |  0.34
Other   |            | 0.09408    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15408.809   -15408.809   -15565.267   -15565.267    302.67765    302.67765     68618.36     68618.36    783.26842    783.26842 
    2000   -15420.606   -15420.606   -15572.888   -15572.888    294.59952    294.59952    68634.602    68634.602   -432.34518   -432.34518 
Loop time of 206.329 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.419 ns/day, 57.314 hours/ns, 4.847 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    | 205.34     | 205.34     | 205.34     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15657    | 0.15657    | 0.15657    |   0.0 |  0.08
Output  | 0.00026825 | 0.00026825 | 0.00026825 |   0.0 |  0.00
Modify  | 0.7319     | 0.7319     | 0.7319     |   0.0 |  0.35
Other   |            | 0.1009     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      270986.0 ave      270986 max      270986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270986
Ave neighs/atom = 67.746500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -15420.606   -15420.606   -15572.888   -15572.888    294.59952    294.59952    68634.602    68634.602   -432.34518   -432.34518 
    3000   -15416.916   -15416.916   -15572.728   -15572.728    301.42936    301.42936     68650.46     68650.46   -847.31891   -847.31891 
Loop time of 190.712 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.453 ns/day, 52.976 hours/ns, 5.244 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 189.81     | 189.81     | 189.81     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14703    | 0.14703    | 0.14703    |   0.0 |  0.08
Output  | 0.00027998 | 0.00027998 | 0.00027998 |   0.0 |  0.00
Modify  | 0.65671    | 0.65671    | 0.65671    |   0.0 |  0.34
Other   |            | 0.0954     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      271262.0 ave      271262 max      271262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271262
Ave neighs/atom = 67.815500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -15416.916   -15416.916   -15572.728   -15572.728    301.42936    301.42936     68650.46     68650.46   -847.31891   -847.31891 
    4000   -15419.259   -15419.259   -15571.987   -15571.987    295.46319    295.46319    68595.816    68595.816    646.25369    646.25369 
Loop time of 218.449 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.396 ns/day, 60.680 hours/ns, 4.578 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    | 217.38     | 217.38     | 217.38     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1642     | 0.1642     | 0.1642     |   0.0 |  0.08
Output  | 0.00025989 | 0.00025989 | 0.00025989 |   0.0 |  0.00
Modify  | 0.79781    | 0.79781    | 0.79781    |   0.0 |  0.37
Other   |            | 0.1058     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      270878.0 ave      270878 max      270878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270878
Ave neighs/atom = 67.719500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -15419.259   -15419.259   -15571.987   -15571.987    295.46319    295.46319    68595.816    68595.816    646.25369    646.25369 
    5000   -15419.683   -15419.683   -15573.713   -15573.713    297.98135    297.98135    68573.644    68573.644    1024.4723    1024.4723 
Loop time of 221.022 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.391 ns/day, 61.395 hours/ns, 4.524 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 219.93     | 219.93     | 219.93     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16535    | 0.16535    | 0.16535    |   0.0 |  0.07
Output  | 0.0001791  | 0.0001791  | 0.0001791  |   0.0 |  0.00
Modify  | 0.81614    | 0.81614    | 0.81614    |   0.0 |  0.37
Other   |            | 0.1059     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      271592.0 ave      271592 max      271592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271592
Ave neighs/atom = 67.898000
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 = 289.732492358106, Press = -120.865289179002
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -15419.683   -15419.683   -15573.713   -15573.713    297.98135    297.98135    68573.644    68573.644    1024.4723    1024.4723 
    6000   -15415.394   -15415.394   -15569.499   -15569.499    298.12531    298.12531    68624.016    68624.016    403.17655    403.17655 
Loop time of 219.771 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.393 ns/day, 61.047 hours/ns, 4.550 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    | 218.67     | 218.67     | 218.67     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16595    | 0.16595    | 0.16595    |   0.0 |  0.08
Output  | 0.00023115 | 0.00023115 | 0.00023115 |   0.0 |  0.00
Modify  | 0.83049    | 0.83049    | 0.83049    |   0.0 |  0.38
Other   |            | 0.1052     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      271454.0 ave      271454 max      271454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271454
Ave neighs/atom = 67.863500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.637224776861, Press = 14.1291212060429
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -15415.394   -15415.394   -15569.499   -15569.499    298.12531    298.12531    68624.016    68624.016    403.17655    403.17655 
    7000   -15416.364   -15416.364     -15569.5     -15569.5    296.25159    296.25159    68620.783    68620.783    516.03746    516.03746 
Loop time of 219.937 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.393 ns/day, 61.094 hours/ns, 4.547 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    | 218.83     | 218.83     | 218.83     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16494    | 0.16494    | 0.16494    |   0.0 |  0.07
Output  | 0.00023825 | 0.00023825 | 0.00023825 |   0.0 |  0.00
Modify  | 0.83278    | 0.83278    | 0.83278    |   0.0 |  0.38
Other   |            | 0.1061     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      271082.0 ave      271082 max      271082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271082
Ave neighs/atom = 67.770500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.085555864648, Press = -8.28700418568595
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -15416.364   -15416.364     -15569.5     -15569.5    296.25159    296.25159    68620.783    68620.783    516.03746    516.03746 
    8000   -15422.472   -15422.472    -15573.66    -15573.66    292.48214    292.48214    68617.765    68617.765   -29.557686   -29.557686 
Loop time of 194.426 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.444 ns/day, 54.007 hours/ns, 5.143 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    | 193.48     | 193.48     | 193.48     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14952    | 0.14952    | 0.14952    |   0.0 |  0.08
Output  | 0.00017597 | 0.00017597 | 0.00017597 |   0.0 |  0.00
Modify  | 0.69747    | 0.69747    | 0.69747    |   0.0 |  0.36
Other   |            | 0.09516    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      271132.0 ave      271132 max      271132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271132
Ave neighs/atom = 67.783000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.1178292787, Press = -3.54102862324226
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -15422.472   -15422.472    -15573.66    -15573.66    292.48214    292.48214    68617.765    68617.765   -29.557686   -29.557686 
    9000   -15417.113   -15417.113    -15571.45    -15571.45    298.57501    298.57501    68650.984    68650.984   -490.87559   -490.87559 
Loop time of 221.011 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.391 ns/day, 61.392 hours/ns, 4.525 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 219.9      | 219.9      | 219.9      |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16553    | 0.16553    | 0.16553    |   0.0 |  0.07
Output  | 0.00017941 | 0.00017941 | 0.00017941 |   0.0 |  0.00
Modify  | 0.83658    | 0.83658    | 0.83658    |   0.0 |  0.38
Other   |            | 0.1057     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      271436.0 ave      271436 max      271436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271436
Ave neighs/atom = 67.859000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.916474220271, Press = -1.21952667057738
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -15417.113   -15417.113    -15571.45    -15571.45    298.57501    298.57501    68650.984    68650.984   -490.87559   -490.87559 
   10000   -15418.577   -15418.577   -15571.993   -15571.993      296.793      296.793    68579.005    68579.005    1303.7754    1303.7754 
Loop time of 221.731 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.390 ns/day, 61.592 hours/ns, 4.510 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 220.61     | 220.61     | 220.61     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16877    | 0.16877    | 0.16877    |   0.0 |  0.08
Output  | 0.00017781 | 0.00017781 | 0.00017781 |   0.0 |  0.00
Modify  | 0.84488    | 0.84488    | 0.84488    |   0.0 |  0.38
Other   |            | 0.1057     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5839.00 ave        5839 max        5839 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      270834.0 ave      270834 max      270834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270834
Ave neighs/atom = 67.708500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.967081608702, Press = -1.46115143521292
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15418.577   -15418.577   -15571.993   -15571.993      296.793      296.793    68579.005    68579.005    1303.7754    1303.7754 
   11000   -15422.517   -15422.517   -15573.187   -15573.187    291.48085    291.48085    68638.168    68638.168    -657.1132    -657.1132 
Loop time of 203.812 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.424 ns/day, 56.615 hours/ns, 4.906 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    | 202.82     | 202.82     | 202.82     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15423    | 0.15423    | 0.15423    |   0.0 |  0.08
Output  | 0.00017546 | 0.00017546 | 0.00017546 |   0.0 |  0.00
Modify  | 0.7435     | 0.7435     | 0.7435     |   0.0 |  0.36
Other   |            | 0.09938    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      271456.0 ave      271456 max      271456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271456
Ave neighs/atom = 67.864000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.630529845964, Press = 2.40074800232774
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15422.517   -15422.517   -15573.187   -15573.187    291.48085    291.48085    68638.168    68638.168    -657.1132    -657.1132 
   12000   -15419.069   -15419.069   -15570.646   -15570.646    293.23703    293.23703    68573.984    68573.984    1562.2696    1562.2696 
Loop time of 189.377 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.456 ns/day, 52.605 hours/ns, 5.280 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 188.46     | 188.46     | 188.46     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14451    | 0.14451    | 0.14451    |   0.0 |  0.08
Output  | 0.00021855 | 0.00021855 | 0.00021855 |   0.0 |  0.00
Modify  | 0.67063    | 0.67063    | 0.67063    |   0.0 |  0.35
Other   |            | 0.09699    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      271186.0 ave      271186 max      271186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271186
Ave neighs/atom = 67.796500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.664966887298, Press = -2.81856313075392
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -15419.069   -15419.069   -15570.646   -15570.646    293.23703    293.23703    68573.984    68573.984    1562.2696    1562.2696 
   13000   -15416.811   -15416.811   -15566.193   -15566.193     288.9878     288.9878    68731.414    68731.414   -1881.0105   -1881.0105 
Loop time of 191.839 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.450 ns/day, 53.289 hours/ns, 5.213 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    | 190.91     | 190.91     | 190.91     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14717    | 0.14717    | 0.14717    |   0.0 |  0.08
Output  | 0.00017765 | 0.00017765 | 0.00017765 |   0.0 |  0.00
Modify  | 0.68475    | 0.68475    | 0.68475    |   0.0 |  0.36
Other   |            | 0.09435    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      271672.0 ave      271672 max      271672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271672
Ave neighs/atom = 67.918000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.702430008445, Press = -4.66292381936743
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -15416.811   -15416.811   -15566.193   -15566.193     288.9878     288.9878    68731.414    68731.414   -1881.0105   -1881.0105 
   14000    -15420.04    -15420.04   -15571.284   -15571.284    292.59244    292.59244    68595.293    68595.293    754.58211    754.58211 
Loop time of 188.29 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.459 ns/day, 52.303 hours/ns, 5.311 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 187.38     | 187.38     | 187.38     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14658    | 0.14658    | 0.14658    |   0.0 |  0.08
Output  | 0.00017975 | 0.00017975 | 0.00017975 |   0.0 |  0.00
Modify  | 0.66839    | 0.66839    | 0.66839    |   0.0 |  0.35
Other   |            | 0.09375    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      270108.0 ave      270108 max      270108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270108
Ave neighs/atom = 67.527000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.839359450966, Press = 0.694536343018144
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -15420.04    -15420.04   -15571.284   -15571.284    292.59244    292.59244    68595.293    68595.293    754.58211    754.58211 
   15000   -15414.043   -15414.043   -15566.989   -15566.989    295.88538    295.88538    68688.772    68688.772   -946.21724   -946.21724 
Loop time of 188.673 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.458 ns/day, 52.409 hours/ns, 5.300 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 187.76     | 187.76     | 187.76     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14769    | 0.14769    | 0.14769    |   0.0 |  0.08
Output  | 0.00050596 | 0.00050596 | 0.00050596 |   0.0 |  0.00
Modify  | 0.66855    | 0.66855    | 0.66855    |   0.0 |  0.35
Other   |            | 0.09287    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      271494.0 ave      271494 max      271494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271494
Ave neighs/atom = 67.873500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.946213661254, Press = -0.564115184715858
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -15414.043   -15414.043   -15566.989   -15566.989    295.88538    295.88538    68688.772    68688.772   -946.21724   -946.21724 
   16000   -15422.587   -15422.587   -15569.202   -15569.202    283.63662    283.63662    68581.457    68581.457    1432.1716    1432.1716 
Loop time of 201.066 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.430 ns/day, 55.852 hours/ns, 4.973 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    | 200.08     | 200.08     | 200.08     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15433    | 0.15433    | 0.15433    |   0.0 |  0.08
Output  | 0.00023012 | 0.00023012 | 0.00023012 |   0.0 |  0.00
Modify  | 0.73633    | 0.73633    | 0.73633    |   0.0 |  0.37
Other   |            | 0.09896    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5840.00 ave        5840 max        5840 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:      270508.0 ave      270508 max      270508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270508
Ave neighs/atom = 67.627000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.080340861591, Press = 0.49179648228607
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -15422.587   -15422.587   -15569.202   -15569.202    283.63662    283.63662    68581.457    68581.457    1432.1716    1432.1716 
   17000   -15419.012   -15419.012   -15569.839   -15569.839    291.78653    291.78653    68617.029    68617.029     567.1844     567.1844 
Loop time of 207.812 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.416 ns/day, 57.726 hours/ns, 4.812 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    | 206.78     | 206.78     | 206.78     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15815    | 0.15815    | 0.15815    |   0.0 |  0.08
Output  | 0.00017551 | 0.00017551 | 0.00017551 |   0.0 |  0.00
Modify  | 0.77069    | 0.77069    | 0.77069    |   0.0 |  0.37
Other   |            | 0.101      |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5837.00 ave        5837 max        5837 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:      271552.0 ave      271552 max      271552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271552
Ave neighs/atom = 67.888000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.988409929793, Press = -3.954212960099
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -15419.012   -15419.012   -15569.839   -15569.839    291.78653    291.78653    68617.029    68617.029     567.1844     567.1844 
   18000   -15419.484   -15419.484   -15571.541   -15571.541    294.16429    294.16429    68626.192    68626.192   -127.60333   -127.60333 
Loop time of 188.827 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.458 ns/day, 52.452 hours/ns, 5.296 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 187.92     | 187.92     | 187.92     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14562    | 0.14562    | 0.14562    |   0.0 |  0.08
Output  | 0.00017833 | 0.00017833 | 0.00017833 |   0.0 |  0.00
Modify  | 0.67132    | 0.67132    | 0.67132    |   0.0 |  0.36
Other   |            | 0.09388    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5840.00 ave        5840 max        5840 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:      271072.0 ave      271072 max      271072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271072
Ave neighs/atom = 67.768000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.029855268064, Press = -0.694160977334995
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -15419.484   -15419.484   -15571.541   -15571.541    294.16429    294.16429    68626.192    68626.192   -127.60333   -127.60333 
   19000   -15415.463   -15415.463   -15566.795   -15566.795    292.76161    292.76161    68633.105    68633.105    475.96689    475.96689 
Loop time of 219.343 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.394 ns/day, 60.929 hours/ns, 4.559 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    | 218.24     | 218.24     | 218.24     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16599    | 0.16599    | 0.16599    |   0.0 |  0.08
Output  | 0.00029546 | 0.00029546 | 0.00029546 |   0.0 |  0.00
Modify  | 0.82685    | 0.82685    | 0.82685    |   0.0 |  0.38
Other   |            | 0.1054     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      271134.0 ave      271134 max      271134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271134
Ave neighs/atom = 67.783500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.118604445022, Press = -1.17795093978213
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -15415.463   -15415.463   -15566.795   -15566.795    292.76161    292.76161    68633.105    68633.105    475.96689    475.96689 
   20000   -15419.777   -15419.777   -15569.023   -15569.023    288.72585    288.72585    68641.423    68641.423   -132.83649   -132.83649 
Loop time of 207.063 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.417 ns/day, 57.517 hours/ns, 4.829 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    | 206.04     | 206.04     | 206.04     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15721    | 0.15721    | 0.15721    |   0.0 |  0.08
Output  | 0.00017784 | 0.00017784 | 0.00017784 |   0.0 |  0.00
Modify  | 0.76316    | 0.76316    | 0.76316    |   0.0 |  0.37
Other   |            | 0.1022     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      271056.0 ave      271056 max      271056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271056
Ave neighs/atom = 67.764000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.122407607716, Press = -1.42481972238341
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -15419.777   -15419.777   -15569.023   -15569.023    288.72585    288.72585    68641.423    68641.423   -132.83649   -132.83649 
   21000   -15420.906   -15420.906   -15572.275   -15572.275    292.83382    292.83382    68647.066    68647.066   -740.12264   -740.12264 
Loop time of 206.502 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.418 ns/day, 57.362 hours/ns, 4.843 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    | 205.49     | 205.49     | 205.49     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15454    | 0.15454    | 0.15454    |   0.0 |  0.07
Output  | 0.00017635 | 0.00017635 | 0.00017635 |   0.0 |  0.00
Modify  | 0.75586    | 0.75586    | 0.75586    |   0.0 |  0.37
Other   |            | 0.1017     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      270950.0 ave      270950 max      270950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270950
Ave neighs/atom = 67.737500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.161809834093, Press = -3.00648613295336
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -15420.906   -15420.906   -15572.275   -15572.275    292.83382    292.83382    68647.066    68647.066   -740.12264   -740.12264 
   22000   -15416.079   -15416.079   -15567.105   -15567.105    292.17084    292.17084    68658.748    68658.748   -231.17034   -231.17034 
Loop time of 188.461 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.458 ns/day, 52.350 hours/ns, 5.306 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 187.55     | 187.55     | 187.55     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1465     | 0.1465     | 0.1465     |   0.0 |  0.08
Output  | 0.00017746 | 0.00017746 | 0.00017746 |   0.0 |  0.00
Modify  | 0.6699     | 0.6699     | 0.6699     |   0.0 |  0.36
Other   |            | 0.09392    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      270678.0 ave      270678 max      270678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270678
Ave neighs/atom = 67.669500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.236261605374, Press = -0.546872744897012
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -15416.079   -15416.079   -15567.105   -15567.105    292.17084    292.17084    68658.748    68658.748   -231.17034   -231.17034 
   23000   -15424.455   -15424.455   -15571.551   -15571.551    284.56776    284.56776    68596.807    68596.807    772.72654    772.72654 
Loop time of 188.802 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.458 ns/day, 52.445 hours/ns, 5.297 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 187.89     | 187.89     | 187.89     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14613    | 0.14613    | 0.14613    |   0.0 |  0.08
Output  | 0.0001782  | 0.0001782  | 0.0001782  |   0.0 |  0.00
Modify  | 0.66872    | 0.66872    | 0.66872    |   0.0 |  0.35
Other   |            | 0.094      |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      270782.0 ave      270782 max      270782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270782
Ave neighs/atom = 67.695500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.237644122565, Press = -2.38166690200699
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -15424.455   -15424.455   -15571.551   -15571.551    284.56776    284.56776    68596.807    68596.807    772.72654    772.72654 
   24000   -15420.492   -15420.492   -15569.882   -15569.882    289.00434    289.00434    68755.565    68755.565   -2815.2269   -2815.2269 
Loop time of 188.955 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.457 ns/day, 52.488 hours/ns, 5.292 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 188.04     | 188.04     | 188.04     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14785    | 0.14785    | 0.14785    |   0.0 |  0.08
Output  | 0.00022059 | 0.00022059 | 0.00022059 |   0.0 |  0.00
Modify  | 0.6702     | 0.6702     | 0.6702     |   0.0 |  0.35
Other   |            | 0.0938     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      271464.0 ave      271464 max      271464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271464
Ave neighs/atom = 67.866000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.214879467105, Press = -1.48676113080878
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -15420.492   -15420.492   -15569.882   -15569.882    289.00434    289.00434    68755.565    68755.565   -2815.2269   -2815.2269 
   25000   -15417.633   -15417.633   -15571.604   -15571.604    297.86807    297.86807    68610.736    68610.736    501.87368    501.87368 
Loop time of 188.357 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.459 ns/day, 52.322 hours/ns, 5.309 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 187.45     | 187.45     | 187.45     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14731    | 0.14731    | 0.14731    |   0.0 |  0.08
Output  | 0.00017946 | 0.00017946 | 0.00017946 |   0.0 |  0.00
Modify  | 0.66973    | 0.66973    | 0.66973    |   0.0 |  0.36
Other   |            | 0.09407    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      270222.0 ave      270222 max      270222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270222
Ave neighs/atom = 67.555500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.217233278083, Press = 1.04625424047489
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -15417.633   -15417.633   -15571.604   -15571.604    297.86807    297.86807    68610.736    68610.736    501.87368    501.87368 
   26000   -15419.118   -15419.118   -15571.079   -15571.079    293.97866    293.97866    68601.988    68601.988    684.31329    684.31329 
Loop time of 189.086 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.457 ns/day, 52.524 hours/ns, 5.289 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 188.18     | 188.18     | 188.18     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14621    | 0.14621    | 0.14621    |   0.0 |  0.08
Output  | 0.00021687 | 0.00021687 | 0.00021687 |   0.0 |  0.00
Modify  | 0.6695     | 0.6695     | 0.6695     |   0.0 |  0.35
Other   |            | 0.09443    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      271502.0 ave      271502 max      271502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271502
Ave neighs/atom = 67.875500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.291559668065, Press = -0.559860912966422
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -15419.118   -15419.118   -15571.079   -15571.079    293.97866    293.97866    68601.988    68601.988    684.31329    684.31329 
   27000   -15418.409   -15418.409   -15570.503   -15570.503    294.23686    294.23686      68604.2      68604.2    661.80878    661.80878 
Loop time of 189.18 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.457 ns/day, 52.550 hours/ns, 5.286 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 188.27     | 188.27     | 188.27     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14685    | 0.14685    | 0.14685    |   0.0 |  0.08
Output  | 0.00018297 | 0.00018297 | 0.00018297 |   0.0 |  0.00
Modify  | 0.67118    | 0.67118    | 0.67118    |   0.0 |  0.35
Other   |            | 0.09377    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      271504.0 ave      271504 max      271504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271504
Ave neighs/atom = 67.876000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.28936731438, Press = 0.232352315139299
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -15418.409   -15418.409   -15570.503   -15570.503    294.23686    294.23686      68604.2      68604.2    661.80878    661.80878 
   28000   -15413.789   -15413.789   -15567.915   -15567.915    298.16714    298.16714    68713.686    68713.686   -1695.7863   -1695.7863 
Loop time of 189.113 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.457 ns/day, 52.531 hours/ns, 5.288 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 188.2      | 188.2      | 188.2      |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14712    | 0.14712    | 0.14712    |   0.0 |  0.08
Output  | 0.00017689 | 0.00017689 | 0.00017689 |   0.0 |  0.00
Modify  | 0.67349    | 0.67349    | 0.67349    |   0.0 |  0.36
Other   |            | 0.09386    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      271206.0 ave      271206 max      271206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271206
Ave neighs/atom = 67.801500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.360185269139, Press = -1.62891060805622
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -15413.789   -15413.789   -15567.915   -15567.915    298.16714    298.16714    68713.686    68713.686   -1695.7863   -1695.7863 
   29000   -15422.767   -15422.767   -15571.939   -15571.939    288.58335    288.58335     68614.11     68614.11    228.67663    228.67663 
Loop time of 188.895 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.457 ns/day, 52.471 hours/ns, 5.294 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 187.98     | 187.98     | 187.98     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14842    | 0.14842    | 0.14842    |   0.0 |  0.08
Output  | 0.00018708 | 0.00018708 | 0.00018708 |   0.0 |  0.00
Modify  | 0.67243    | 0.67243    | 0.67243    |   0.0 |  0.36
Other   |            | 0.09401    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      270522.0 ave      270522 max      270522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270522
Ave neighs/atom = 67.630500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.351871822077, Press = 1.30641970526216
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -15422.767   -15422.767   -15571.939   -15571.939    288.58335    288.58335     68614.11     68614.11    228.67663    228.67663 
   30000    -15420.17    -15420.17   -15570.197   -15570.197    290.23663    290.23663    68618.945    68618.945    372.58669    372.58669 
Loop time of 189.043 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.457 ns/day, 52.512 hours/ns, 5.290 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 188.13     | 188.13     | 188.13     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14892    | 0.14892    | 0.14892    |   0.0 |  0.08
Output  | 0.00017951 | 0.00017951 | 0.00017951 |   0.0 |  0.00
Modify  | 0.6731     | 0.6731     | 0.6731     |   0.0 |  0.36
Other   |            | 0.09346    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      271426.0 ave      271426 max      271426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271426
Ave neighs/atom = 67.856500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.392808517175, Press = -0.465153494494768
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    -15420.17    -15420.17   -15570.197   -15570.197    290.23663    290.23663    68618.945    68618.945    372.58669    372.58669 
   31000   -15422.177   -15422.177   -15569.789   -15569.789    285.56562    285.56562    68634.671    68634.671    59.787419    59.787419 
Loop time of 189.108 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.457 ns/day, 52.530 hours/ns, 5.288 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 188.19     | 188.19     | 188.19     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1469     | 0.1469     | 0.1469     |   0.0 |  0.08
Output  | 0.00017837 | 0.00017837 | 0.00017837 |   0.0 |  0.00
Modify  | 0.67367    | 0.67367    | 0.67367    |   0.0 |  0.36
Other   |            | 0.09421    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      271368.0 ave      271368 max      271368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271368
Ave neighs/atom = 67.842000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.367280330063, Press = -0.378577601209044
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -15422.177   -15422.177   -15569.789   -15569.789    285.56562    285.56562    68634.671    68634.671    59.787419    59.787419 
   32000   -15417.573   -15417.573   -15569.608   -15569.608    294.12145    294.12145     68648.59     68648.59   -325.48701   -325.48701 
Loop time of 189.26 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.457 ns/day, 52.572 hours/ns, 5.284 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 188.35     | 188.35     | 188.35     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14749    | 0.14749    | 0.14749    |   0.0 |  0.08
Output  | 0.00017785 | 0.00017785 | 0.00017785 |   0.0 |  0.00
Modify  | 0.67351    | 0.67351    | 0.67351    |   0.0 |  0.36
Other   |            | 0.09412    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      271340.0 ave      271340 max      271340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271340
Ave neighs/atom = 67.835000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.283036867138, Press = -1.12054236156902
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -15417.573   -15417.573   -15569.608   -15569.608    294.12145    294.12145     68648.59     68648.59   -325.48701   -325.48701 
   33000   -15422.749   -15422.749   -15572.687   -15572.687     290.0665     290.0665    68597.037    68597.037    463.68551    463.68551 
Loop time of 212.923 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.406 ns/day, 59.145 hours/ns, 4.697 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    | 211.86     | 211.86     | 211.86     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16255    | 0.16255    | 0.16255    |   0.0 |  0.08
Output  | 0.00030336 | 0.00030336 | 0.00030336 |   0.0 |  0.00
Modify  | 0.79723    | 0.79723    | 0.79723    |   0.0 |  0.37
Other   |            | 0.1037     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      271016.0 ave      271016 max      271016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271016
Ave neighs/atom = 67.754000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.268773548496, Press = 0.474428694012589
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -15422.749   -15422.749   -15572.687   -15572.687     290.0665     290.0665    68597.037    68597.037    463.68551    463.68551 
   34000   -15417.734   -15417.734   -15569.126   -15569.126    292.87968    292.87968    68617.489    68617.489    535.48412    535.48412 
Loop time of 215.808 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.400 ns/day, 59.947 hours/ns, 4.634 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    | 214.73     | 214.73     | 214.73     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16419    | 0.16419    | 0.16419    |   0.0 |  0.08
Output  | 0.00029348 | 0.00029348 | 0.00029348 |   0.0 |  0.00
Modify  | 0.81077    | 0.81077    | 0.81077    |   0.0 |  0.38
Other   |            | 0.1052     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      271666.0 ave      271666 max      271666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271666
Ave neighs/atom = 67.916500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.188935769154, Press = -0.799726182135116
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -15417.734   -15417.734   -15569.126   -15569.126    292.87968    292.87968    68617.489    68617.489    535.48412    535.48412 
   35000   -15418.492   -15418.492   -15572.371   -15572.371    297.68964    297.68964    68676.638    68676.638   -1347.6031   -1347.6031 
Loop time of 198.113 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.436 ns/day, 55.031 hours/ns, 5.048 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    | 197.14     | 197.14     | 197.14     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15293    | 0.15293    | 0.15293    |   0.0 |  0.08
Output  | 0.00022169 | 0.00022169 | 0.00022169 |   0.0 |  0.00
Modify  | 0.71894    | 0.71894    | 0.71894    |   0.0 |  0.36
Other   |            | 0.09709    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      271086.0 ave      271086 max      271086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271086
Ave neighs/atom = 67.771500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.214431159782, Press = -0.558416355824038
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -15418.492   -15418.492   -15572.371   -15572.371    297.68964    297.68964    68676.638    68676.638   -1347.6031   -1347.6031 
   36000   -15418.746   -15418.746    -15569.11    -15569.11    290.88879    290.88879    68618.241    68618.241    604.02765    604.02765 
Loop time of 208.64 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.414 ns/day, 57.956 hours/ns, 4.793 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 207.61     | 207.61     | 207.61     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15925    | 0.15925    | 0.15925    |   0.0 |  0.08
Output  | 0.00018085 | 0.00018085 | 0.00018085 |   0.0 |  0.00
Modify  | 0.77388    | 0.77388    | 0.77388    |   0.0 |  0.37
Other   |            | 0.1008     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      270906.0 ave      270906 max      270906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270906
Ave neighs/atom = 67.726500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.16738732144, Press = -0.446275029956677
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -15418.746   -15418.746    -15569.11    -15569.11    290.88879    290.88879    68618.241    68618.241    604.02765    604.02765 
   37000   -15420.157   -15420.157    -15568.47    -15568.47    286.92089    286.92089    68615.485    68615.485    657.31194    657.31194 
Loop time of 221.747 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.390 ns/day, 61.596 hours/ns, 4.510 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    | 220.63     | 220.63     | 220.63     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16659    | 0.16659    | 0.16659    |   0.0 |  0.08
Output  | 0.00023873 | 0.00023873 | 0.00023873 |   0.0 |  0.00
Modify  | 0.84187    | 0.84187    | 0.84187    |   0.0 |  0.38
Other   |            | 0.107      |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      270906.0 ave      270906 max      270906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270906
Ave neighs/atom = 67.726500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.119582203147, Press = 0.566564819703129
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -15420.157   -15420.157    -15568.47    -15568.47    286.92089    286.92089    68615.485    68615.485    657.31194    657.31194 
   38000   -15423.164   -15423.164   -15570.291   -15570.291    284.62604    284.62604    68660.885    68660.885   -741.57218   -741.57218 
Loop time of 222.382 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.389 ns/day, 61.773 hours/ns, 4.497 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    | 221.26     | 221.26     | 221.26     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16769    | 0.16769    | 0.16769    |   0.0 |  0.08
Output  | 0.00023623 | 0.00023623 | 0.00023623 |   0.0 |  0.00
Modify  | 0.84658    | 0.84658    | 0.84658    |   0.0 |  0.38
Other   |            | 0.1085     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5839.00 ave        5839 max        5839 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      270900.0 ave      270900 max      270900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270900
Ave neighs/atom = 67.725000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.113941506389, Press = -0.621303114500801
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -15423.164   -15423.164   -15570.291   -15570.291    284.62604    284.62604    68660.885    68660.885   -741.57218   -741.57218 
   39000   -15417.924   -15417.924   -15570.842   -15570.842    295.83046    295.83046    68611.639    68611.639    567.83927    567.83927 
Loop time of 222.115 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.389 ns/day, 61.699 hours/ns, 4.502 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    | 220.99     | 220.99     | 220.99     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16885    | 0.16885    | 0.16885    |   0.0 |  0.08
Output  | 0.0002335  | 0.0002335  | 0.0002335  |   0.0 |  0.00
Modify  | 0.84583    | 0.84583    | 0.84583    |   0.0 |  0.38
Other   |            | 0.107      |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      270884.0 ave      270884 max      270884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270884
Ave neighs/atom = 67.721000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.138453419415, Press = -0.820330915858304
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -15417.924   -15417.924   -15570.842   -15570.842    295.83046    295.83046    68611.639    68611.639    567.83927    567.83927 
   40000   -15420.852   -15420.852   -15572.242   -15572.242    292.87473    292.87473     68632.92     68632.92   -351.14562   -351.14562 
Loop time of 206.578 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.418 ns/day, 57.383 hours/ns, 4.841 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    | 205.56     | 205.56     | 205.56     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1584     | 0.1584     | 0.1584     |   0.0 |  0.08
Output  | 0.00017663 | 0.00017663 | 0.00017663 |   0.0 |  0.00
Modify  | 0.76126    | 0.76126    | 0.76126    |   0.0 |  0.37
Other   |            | 0.1008     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      271276.0 ave      271276 max      271276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271276
Ave neighs/atom = 67.819000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
68633.7440570785

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0