# 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 = 0.003 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_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   -15547.791   -15547.791       -15720       -15720       333.15       333.15    67565.104    67565.104    2722.4054    2722.4054 
    1000    -15367.33    -15367.33   -15545.588   -15545.588    344.85196    344.85196    68694.893    68694.893    1754.5411    1754.5411 
Loop time of 211.583 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.408 ns/day, 58.773 hours/ns, 4.726 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    | 210.6      | 210.6      | 210.6      |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15474    | 0.15474    | 0.15474    |   0.0 |  0.07
Output  | 0.00022563 | 0.00022563 | 0.00022563 |   0.0 |  0.00
Modify  | 0.72878    | 0.72878    | 0.72878    |   0.0 |  0.34
Other   |            | 0.1002     |            |       |  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    -15367.33    -15367.33   -15545.588   -15545.588    344.85196    344.85196    68694.893    68694.893    1754.5411    1754.5411 
    2000   -15381.649   -15381.649   -15555.042   -15555.042    335.44068    335.44068    68759.165    68759.165    -871.4855    -871.4855 
Loop time of 190.102 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.454 ns/day, 52.806 hours/ns, 5.260 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    | 189.22     | 189.22     | 189.22     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14724    | 0.14724    | 0.14724    |   0.0 |  0.08
Output  | 0.00026195 | 0.00026195 | 0.00026195 |   0.0 |  0.00
Modify  | 0.6433     | 0.6433     | 0.6433     |   0.0 |  0.34
Other   |            | 0.09319    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      269766.0 ave      269766 max      269766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269766
Ave neighs/atom = 67.441500
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   -15381.649   -15381.649   -15555.042   -15555.042    335.44068    335.44068    68759.165    68759.165    -871.4855    -871.4855 
    3000   -15376.628   -15376.628   -15553.522   -15553.522    342.21335    342.21335    68735.019    68735.019    11.293858    11.293858 
Loop time of 190.922 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.453 ns/day, 53.034 hours/ns, 5.238 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 190.03     | 190.03     | 190.03     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14597    | 0.14597    | 0.14597    |   0.0 |  0.08
Output  | 0.00021856 | 0.00021856 | 0.00021856 |   0.0 |  0.00
Modify  | 0.64756    | 0.64756    | 0.64756    |   0.0 |  0.34
Other   |            | 0.09399    |            |       |  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:      269604.0 ave      269604 max      269604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269604
Ave neighs/atom = 67.401000
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   -15376.628   -15376.628   -15553.522   -15553.522    342.21335    342.21335    68735.019    68735.019    11.293858    11.293858 
    4000   -15379.887   -15379.887   -15553.548   -15553.548    335.95844    335.95844    68683.931    68683.931    1230.8024    1230.8024 
Loop time of 190.138 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.454 ns/day, 52.816 hours/ns, 5.259 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    | 189.25     | 189.25     | 189.25     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14604    | 0.14604    | 0.14604    |   0.0 |  0.08
Output  | 0.00021853 | 0.00021853 | 0.00021853 |   0.0 |  0.00
Modify  | 0.64517    | 0.64517    | 0.64517    |   0.0 |  0.34
Other   |            | 0.09393    |            |       |  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:      269514.0 ave      269514 max      269514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269514
Ave neighs/atom = 67.378500
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   -15379.887   -15379.887   -15553.548   -15553.548    335.95844    335.95844    68683.931    68683.931    1230.8024    1230.8024 
    5000   -15378.153   -15378.153   -15554.121   -15554.121    340.42268    340.42268    68685.096    68685.096    1294.7361    1294.7361 
Loop time of 190.271 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.454 ns/day, 52.853 hours/ns, 5.256 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    | 189.38     | 189.38     | 189.38     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14802    | 0.14802    | 0.14802    |   0.0 |  0.08
Output  | 0.00018436 | 0.00018436 | 0.00018436 |   0.0 |  0.00
Modify  | 0.64668    | 0.64668    | 0.64668    |   0.0 |  0.34
Other   |            | 0.09316    |            |       |  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:      270440.0 ave      270440 max      270440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270440
Ave neighs/atom = 67.610000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.461109422725, Press = -2.03446838813662
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   -15378.153   -15378.153   -15554.121   -15554.121    340.42268    340.42268    68685.096    68685.096    1294.7361    1294.7361 
    6000    -15377.87    -15377.87   -15550.887   -15550.887    334.71339    334.71339    68766.243    68766.243   -421.43426   -421.43426 
Loop time of 207.235 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.417 ns/day, 57.565 hours/ns, 4.825 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    | 206.22     | 206.22     | 206.22     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15617    | 0.15617    | 0.15617    |   0.0 |  0.08
Output  | 0.00018325 | 0.00018325 | 0.00018325 |   0.0 |  0.00
Modify  | 0.76008    | 0.76008    | 0.76008    |   0.0 |  0.37
Other   |            | 0.1001     |            |       |  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:      270030.0 ave      270030 max      270030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270030
Ave neighs/atom = 67.507500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 334.073635719868, Press = 29.4678618137239
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    -15377.87    -15377.87   -15550.887   -15550.887    334.71339    334.71339    68766.243    68766.243   -421.43426   -421.43426 
    7000   -15376.284   -15376.284   -15549.589   -15549.589    335.26944    335.26944    68803.376    68803.376   -1097.4129   -1097.4129 
Loop time of 189.655 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.456 ns/day, 52.682 hours/ns, 5.273 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 188.75     | 188.75     | 188.75     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14783    | 0.14783    | 0.14783    |   0.0 |  0.08
Output  | 0.00017848 | 0.00017848 | 0.00017848 |   0.0 |  0.00
Modify  | 0.66608    | 0.66608    | 0.66608    |   0.0 |  0.35
Other   |            | 0.09251    |            |       |  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:      269334.0 ave      269334 max      269334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269334
Ave neighs/atom = 67.333500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.280274106568, Press = -17.9189788039868
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   -15376.284   -15376.284   -15549.589   -15549.589    335.26944    335.26944    68803.376    68803.376   -1097.4129   -1097.4129 
    8000   -15383.174   -15383.174   -15554.868   -15554.868    332.15316    332.15316    68687.795    68687.795    1070.4831    1070.4831 
Loop time of 194.483 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.444 ns/day, 54.023 hours/ns, 5.142 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    | 193.55     | 193.55     | 193.55     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14664    | 0.14664    | 0.14664    |   0.0 |  0.08
Output  | 0.00022193 | 0.00022193 | 0.00022193 |   0.0 |  0.00
Modify  | 0.69157    | 0.69157    | 0.69157    |   0.0 |  0.36
Other   |            | 0.09823    |            |       |  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:      269140.0 ave      269140 max      269140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269140
Ave neighs/atom = 67.285000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.39317374199, Press = -2.32535447823722
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   -15383.174   -15383.174   -15554.868   -15554.868    332.15316    332.15316    68687.795    68687.795    1070.4831    1070.4831 
    9000   -15377.588   -15377.588   -15553.546   -15553.546    340.40252    340.40252    68767.557    68767.557   -565.16827   -565.16827 
Loop time of 223.853 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.386 ns/day, 62.181 hours/ns, 4.467 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    | 222.74     | 222.74     | 222.74     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16537    | 0.16537    | 0.16537    |   0.0 |  0.07
Output  | 0.00022155 | 0.00022155 | 0.00022155 |   0.0 |  0.00
Modify  | 0.83729    | 0.83729    | 0.83729    |   0.0 |  0.37
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:      269980.0 ave      269980 max      269980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269980
Ave neighs/atom = 67.495000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.216911551109, Press = 4.29187277278702
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   -15377.588   -15377.588   -15553.546   -15553.546    340.40252    340.40252    68767.557    68767.557   -565.16827   -565.16827 
   10000   -15374.123   -15374.123   -15551.764   -15551.764    343.65917    343.65917    68759.819    68759.819   -315.02055   -315.02055 
Loop time of 220.28 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.392 ns/day, 61.189 hours/ns, 4.540 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    | 219.18     | 219.18     | 219.18     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16648    | 0.16648    | 0.16648    |   0.0 |  0.08
Output  | 0.00023182 | 0.00023182 | 0.00023182 |   0.0 |  0.00
Modify  | 0.8254     | 0.8254     | 0.8254     |   0.0 |  0.37
Other   |            | 0.1041     |            |       |  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:      269400.0 ave      269400 max      269400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269400
Ave neighs/atom = 67.350000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.418810263444, Press = -5.66871842057266
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   -15374.123   -15374.123   -15551.764   -15551.764    343.65917    343.65917    68759.819    68759.819   -315.02055   -315.02055 
   11000   -15379.583   -15379.583   -15552.546   -15552.546    334.60915    334.60915    68729.691    68729.691     445.9937     445.9937 
Loop time of 223.388 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.387 ns/day, 62.052 hours/ns, 4.477 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    | 222.28     | 222.28     | 222.28     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1651     | 0.1651     | 0.1651     |   0.0 |  0.07
Output  | 0.00030369 | 0.00030369 | 0.00030369 |   0.0 |  0.00
Modify  | 0.83586    | 0.83586    | 0.83586    |   0.0 |  0.37
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:      269196.0 ave      269196 max      269196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269196
Ave neighs/atom = 67.299000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.723789246201, Press = -0.879303518507466
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   -15379.583   -15379.583   -15552.546   -15552.546    334.60915    334.60915    68729.691    68729.691     445.9937     445.9937 
   12000   -15376.687   -15376.687   -15549.681   -15549.681      334.669      334.669    68809.266    68809.266   -1385.8829   -1385.8829 
Loop time of 195.03 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.443 ns/day, 54.175 hours/ns, 5.127 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    | 194.09     | 194.09     | 194.09     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14561    | 0.14561    | 0.14561    |   0.0 |  0.07
Output  | 0.00020381 | 0.00020381 | 0.00020381 |   0.0 |  0.00
Modify  | 0.69299    | 0.69299    | 0.69299    |   0.0 |  0.36
Other   |            | 0.09737    |            |       |  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:      269698.0 ave      269698 max      269698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269698
Ave neighs/atom = 67.424500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.647464402621, Press = 4.74845599939463
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   -15376.687   -15376.687   -15549.681   -15549.681      334.669      334.669    68809.266    68809.266   -1385.8829   -1385.8829 
   13000    -15378.59    -15378.59   -15553.117   -15553.117    337.63378    337.63378    68761.608    68761.608   -506.35365   -506.35365 
Loop time of 221.963 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.389 ns/day, 61.656 hours/ns, 4.505 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    | 220.86     | 220.86     | 220.86     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16407    | 0.16407    | 0.16407    |   0.0 |  0.07
Output  | 0.00017767 | 0.00017767 | 0.00017767 |   0.0 |  0.00
Modify  | 0.83548    | 0.83548    | 0.83548    |   0.0 |  0.38
Other   |            | 0.105      |            |       |  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:      268990.0 ave      268990 max      268990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 268990
Ave neighs/atom = 67.247500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.694654846037, Press = -5.86673380448011
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    -15378.59    -15378.59   -15553.117   -15553.117    337.63378    337.63378    68761.608    68761.608   -506.35365   -506.35365 
   14000   -15376.813   -15376.813   -15549.172   -15549.172    333.44053    333.44053    68729.632    68729.632    826.57613    826.57613 
Loop time of 214.489 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.403 ns/day, 59.580 hours/ns, 4.662 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    | 213.43     | 213.43     | 213.43     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1607     | 0.1607     | 0.1607     |   0.0 |  0.07
Output  | 0.00017406 | 0.00017406 | 0.00017406 |   0.0 |  0.00
Modify  | 0.79331    | 0.79331    | 0.79331    |   0.0 |  0.37
Other   |            | 0.1031     |            |       |  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:      269324.0 ave      269324 max      269324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269324
Ave neighs/atom = 67.331000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.773218669133, Press = -0.622040843444464
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   -15376.813   -15376.813   -15549.172   -15549.172    333.44053    333.44053    68729.632    68729.632    826.57613    826.57613 
   15000   -15377.449   -15377.449   -15549.602   -15549.602    333.04121    333.04121    68742.131    68742.131    372.05452    372.05452 
Loop time of 189.005 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.457 ns/day, 52.502 hours/ns, 5.291 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    | 188.1      | 188.1      | 188.1      |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14248    | 0.14248    | 0.14248    |   0.0 |  0.08
Output  | 0.00048817 | 0.00048817 | 0.00048817 |   0.0 |  0.00
Modify  | 0.66358    | 0.66358    | 0.66358    |   0.0 |  0.35
Other   |            | 0.09681    |            |       |  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:      269686.0 ave      269686 max      269686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269686
Ave neighs/atom = 67.421500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.771890753132, Press = -0.178516040472488
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   -15377.449   -15377.449   -15549.602   -15549.602    333.04121    333.04121    68742.131    68742.131    372.05452    372.05452 
   16000   -15380.857   -15380.857   -15552.451   -15552.451      331.961      331.961     68768.09     68768.09   -835.52387   -835.52387 
Loop time of 220.827 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.391 ns/day, 61.341 hours/ns, 4.528 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    | 219.73     | 219.73     | 219.73     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16556    | 0.16556    | 0.16556    |   0.0 |  0.07
Output  | 0.00028342 | 0.00028342 | 0.00028342 |   0.0 |  0.00
Modify  | 0.8219     | 0.8219     | 0.8219     |   0.0 |  0.37
Other   |            | 0.1049     |            |       |  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:      269664.0 ave      269664 max      269664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269664
Ave neighs/atom = 67.416000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.806804884468, Press = -1.73984205784758
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   -15380.857   -15380.857   -15552.451   -15552.451      331.961      331.961     68768.09     68768.09   -835.52387   -835.52387 
   17000   -15371.265   -15371.265   -15549.754   -15549.754    345.29892    345.29892    68683.101    68683.101    1984.0578    1984.0578 
Loop time of 200.804 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.430 ns/day, 55.779 hours/ns, 4.980 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    | 199.83     | 199.83     | 199.83     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15366    | 0.15366    | 0.15366    |   0.0 |  0.08
Output  | 0.00019483 | 0.00019483 | 0.00019483 |   0.0 |  0.00
Modify  | 0.72475    | 0.72475    | 0.72475    |   0.0 |  0.36
Other   |            | 0.09732    |            |       |  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:      269512.0 ave      269512 max      269512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269512
Ave neighs/atom = 67.378000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.776908184767, Press = -4.23340512413065
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   -15371.265   -15371.265   -15549.754   -15549.754    345.29892    345.29892    68683.101    68683.101    1984.0578    1984.0578 
   18000   -15379.316   -15379.316   -15551.726   -15551.726    333.53985    333.53985     68748.15     68748.15   -223.11727   -223.11727 
Loop time of 196.73 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.439 ns/day, 54.647 hours/ns, 5.083 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    | 195.78     | 195.78     | 195.78     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14881    | 0.14881    | 0.14881    |   0.0 |  0.08
Output  | 0.00017725 | 0.00017725 | 0.00017725 |   0.0 |  0.00
Modify  | 0.7025     | 0.7025     | 0.7025     |   0.0 |  0.36
Other   |            | 0.09783    |            |       |  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:      270074.0 ave      270074 max      270074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270074
Ave neighs/atom = 67.518500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.852034801076, Press = -0.0970895802427745
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   -15379.316   -15379.316   -15551.726   -15551.726    333.53985    333.53985     68748.15     68748.15   -223.11727   -223.11727 
   19000   -15377.807   -15377.807   -15549.211   -15549.211    331.59172    331.59172    68810.594    68810.594   -1357.9149   -1357.9149 
Loop time of 222.969 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.387 ns/day, 61.936 hours/ns, 4.485 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 221.86     | 221.86     | 221.86     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16724    | 0.16724    | 0.16724    |   0.0 |  0.08
Output  | 0.00027402 | 0.00027402 | 0.00027402 |   0.0 |  0.00
Modify  | 0.83501    | 0.83501    | 0.83501    |   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:        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:      269494.0 ave      269494 max      269494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269494
Ave neighs/atom = 67.373500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.781558275036, Press = -2.26481254787708
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   -15377.807   -15377.807   -15549.211   -15549.211    331.59172    331.59172    68810.594    68810.594   -1357.9149   -1357.9149 
   20000   -15382.202   -15382.202   -15554.194   -15554.194    332.72981    332.72981    68715.273    68715.273    259.85473    259.85473 
Loop time of 222.359 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.389 ns/day, 61.766 hours/ns, 4.497 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    | 221.24     | 221.24     | 221.24     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16666    | 0.16666    | 0.16666    |   0.0 |  0.07
Output  | 0.00023367 | 0.00023367 | 0.00023367 |   0.0 |  0.00
Modify  | 0.8444     | 0.8444     | 0.8444     |   0.0 |  0.38
Other   |            | 0.106      |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        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:      268948.0 ave      268948 max      268948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 268948
Ave neighs/atom = 67.237000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.754290696908, Press = -0.99024325988619
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   -15382.202   -15382.202   -15554.194   -15554.194    332.72981    332.72981    68715.273    68715.273    259.85473    259.85473 
   21000   -15375.288   -15375.288   -15550.108   -15550.108    338.20218    338.20218    68726.831    68726.831     576.8984     576.8984 
Loop time of 198.79 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.435 ns/day, 55.219 hours/ns, 5.030 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    | 197.83     | 197.83     | 197.83     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15205    | 0.15205    | 0.15205    |   0.0 |  0.08
Output  | 0.0001784  | 0.0001784  | 0.0001784  |   0.0 |  0.00
Modify  | 0.70924    | 0.70924    | 0.70924    |   0.0 |  0.36
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:      270028.0 ave      270028 max      270028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270028
Ave neighs/atom = 67.507000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.651665422112, Press = 0.154334719842773
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   -15375.288   -15375.288   -15550.108   -15550.108    338.20218    338.20218    68726.831    68726.831     576.8984     576.8984 
   22000   -15384.894   -15384.894   -15554.039   -15554.039    327.22292    327.22292    68660.413    68660.413    1791.7974    1791.7974 
Loop time of 201.071 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.430 ns/day, 55.853 hours/ns, 4.973 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    | 200.09     | 200.09     | 200.09     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15543    | 0.15543    | 0.15543    |   0.0 |  0.08
Output  | 0.00017738 | 0.00017738 | 0.00017738 |   0.0 |  0.00
Modify  | 0.72619    | 0.72619    | 0.72619    |   0.0 |  0.36
Other   |            | 0.09711    |            |       |  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:      269644.0 ave      269644 max      269644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269644
Ave neighs/atom = 67.411000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.568794976647, Press = 2.46709356478546
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   -15384.894   -15384.894   -15554.039   -15554.039    327.22292    327.22292    68660.413    68660.413    1791.7974    1791.7974 
   23000   -15375.023   -15375.023   -15548.919   -15548.919    336.41338    336.41338    68824.221    68824.221   -1812.6338   -1812.6338 
Loop time of 193.437 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.447 ns/day, 53.733 hours/ns, 5.170 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    | 192.51     | 192.51     | 192.51     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14917    | 0.14917    | 0.14917    |   0.0 |  0.08
Output  | 0.00017871 | 0.00017871 | 0.00017871 |   0.0 |  0.00
Modify  | 0.6854     | 0.6854     | 0.6854     |   0.0 |  0.35
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:      270420.0 ave      270420 max      270420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270420
Ave neighs/atom = 67.605000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.506475726388, Press = 0.388733717010628
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   -15375.023   -15375.023   -15548.919   -15548.919    336.41338    336.41338    68824.221    68824.221   -1812.6338   -1812.6338 
   24000   -15381.767   -15381.767   -15554.151   -15554.151    333.48884    333.48884    68724.366    68724.366    298.92125    298.92125 
Loop time of 189.678 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.456 ns/day, 52.688 hours/ns, 5.272 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    | 188.77     | 188.77     | 188.77     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14809    | 0.14809    | 0.14809    |   0.0 |  0.08
Output  | 0.00023331 | 0.00023331 | 0.00023331 |   0.0 |  0.00
Modify  | 0.66859    | 0.66859    | 0.66859    |   0.0 |  0.35
Other   |            | 0.09264    |            |       |  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:      268964.0 ave      268964 max      268964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 268964
Ave neighs/atom = 67.241000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.500950954888, Press = -1.92175312562356
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   -15381.767   -15381.767   -15554.151   -15554.151    333.48884    333.48884    68724.366    68724.366    298.92125    298.92125 
   25000   -15377.543   -15377.543   -15551.542   -15551.542    336.61125    336.61125    68775.851    68775.851   -747.51813   -747.51813 
Loop time of 189.945 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.455 ns/day, 52.762 hours/ns, 5.265 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    | 189.03     | 189.03     | 189.03     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14806    | 0.14806    | 0.14806    |   0.0 |  0.08
Output  | 0.00017977 | 0.00017977 | 0.00017977 |   0.0 |  0.00
Modify  | 0.66978    | 0.66978    | 0.66978    |   0.0 |  0.35
Other   |            | 0.09253    |            |       |  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:      269754.0 ave      269754 max      269754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269754
Ave neighs/atom = 67.438500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.410752680972, Press = 0.600698945399992
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   -15377.543   -15377.543   -15551.542   -15551.542    336.61125    336.61125    68775.851    68775.851   -747.51813   -747.51813 
   26000   -15376.666   -15376.666   -15552.517   -15552.517    340.19551    340.19551    68780.424    68780.424   -974.62577   -974.62577 
Loop time of 189.382 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.456 ns/day, 52.606 hours/ns, 5.280 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    | 188.48     | 188.48     | 188.48     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14707    | 0.14707    | 0.14707    |   0.0 |  0.08
Output  | 0.00017849 | 0.00017849 | 0.00017849 |   0.0 |  0.00
Modify  | 0.66563    | 0.66563    | 0.66563    |   0.0 |  0.35
Other   |            | 0.09356    |            |       |  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:      269420.0 ave      269420 max      269420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269420
Ave neighs/atom = 67.355000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.382274745861, Press = -1.61862816572001
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   -15376.666   -15376.666   -15552.517   -15552.517    340.19551    340.19551    68780.424    68780.424   -974.62577   -974.62577 
   27000   -15376.666   -15376.666   -15550.152   -15550.152    335.62088    335.62088    68748.228    68748.228   -42.565288   -42.565288 
Loop time of 188.73 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.458 ns/day, 52.425 hours/ns, 5.299 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    | 187.83     | 187.83     | 187.83     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14338    | 0.14338    | 0.14338    |   0.0 |  0.08
Output  | 0.00017821 | 0.00017821 | 0.00017821 |   0.0 |  0.00
Modify  | 0.66262    | 0.66262    | 0.66262    |   0.0 |  0.35
Other   |            | 0.09646    |            |       |  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:      269550.0 ave      269550 max      269550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269550
Ave neighs/atom = 67.387500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.276210374984, Press = -2.55157643701192
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   -15376.666   -15376.666   -15550.152   -15550.152    335.62088    335.62088    68748.228    68748.228   -42.565288   -42.565288 
   28000   -15378.408   -15378.408   -15551.887   -15551.887    335.60752    335.60752    68698.366    68698.366     1163.698     1163.698 
Loop time of 188.59 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.458 ns/day, 52.386 hours/ns, 5.303 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    | 187.69     | 187.69     | 187.69     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14268    | 0.14268    | 0.14268    |   0.0 |  0.08
Output  | 0.0001791  | 0.0001791  | 0.0001791  |   0.0 |  0.00
Modify  | 0.66225    | 0.66225    | 0.66225    |   0.0 |  0.35
Other   |            | 0.09661    |            |       |  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:      269482.0 ave      269482 max      269482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269482
Ave neighs/atom = 67.370500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.221508136896, Press = -0.712699133159216
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   -15378.408   -15378.408   -15551.887   -15551.887    335.60752    335.60752    68698.366    68698.366     1163.698     1163.698 
   29000   -15374.544   -15374.544   -15550.221   -15550.221    339.85796    339.85796    68744.539    68744.539    305.83432    305.83432 
Loop time of 222.08 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.389 ns/day, 61.689 hours/ns, 4.503 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 220.98     | 220.98     | 220.98     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16488    | 0.16488    | 0.16488    |   0.0 |  0.07
Output  | 0.00023625 | 0.00023625 | 0.00023625 |   0.0 |  0.00
Modify  | 0.82892    | 0.82892    | 0.82892    |   0.0 |  0.37
Other   |            | 0.1063     |            |       |  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:      269846.0 ave      269846 max      269846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269846
Ave neighs/atom = 67.461500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.245239558989, Press = 0.636991834649885
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   -15374.544   -15374.544   -15550.221   -15550.221    339.85796    339.85796    68744.539    68744.539    305.83432    305.83432 
   30000   -15378.547   -15378.547   -15552.351   -15552.351    336.23581    336.23581    68708.995    68708.995    847.13231    847.13231 
Loop time of 205.53 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.420 ns/day, 57.092 hours/ns, 4.865 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    | 204.53     | 204.53     | 204.53     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15389    | 0.15389    | 0.15389    |   0.0 |  0.07
Output  | 0.00022364 | 0.00022364 | 0.00022364 |   0.0 |  0.00
Modify  | 0.74422    | 0.74422    | 0.74422    |   0.0 |  0.36
Other   |            | 0.09979    |            |       |  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:      269822.0 ave      269822 max      269822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269822
Ave neighs/atom = 67.455500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.257397227657, Press = 0.973603758543646
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   -15378.547   -15378.547   -15552.351   -15552.351    336.23581    336.23581    68708.995    68708.995    847.13231    847.13231 
   31000   -15380.767   -15380.767   -15553.916   -15553.916    334.96735    334.96735    68725.173    68725.173    341.80201    341.80201 
Loop time of 202.982 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.426 ns/day, 56.384 hours/ns, 4.927 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        | 202        | 202        |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15165    | 0.15165    | 0.15165    |   0.0 |  0.07
Output  | 0.00021738 | 0.00021738 | 0.00021738 |   0.0 |  0.00
Modify  | 0.73267    | 0.73267    | 0.73267    |   0.0 |  0.36
Other   |            | 0.09958    |            |       |  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:      269922.0 ave      269922 max      269922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269922
Ave neighs/atom = 67.480500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
68747.5383175364

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0