# 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 4.195095829665661*${_u_distance}
variable latticeconst_converted equal 4.195095829665661*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  4.19509582966566
Lattice spacing in x,y,z = 4.1950958 4.1950958 4.1950958
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 (41.950958 41.950958 41.950958)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (41.950958 41.950958 41.950958)
  create_atoms CPU = 0.005 seconds

variable mass_converted equal 22.98977*${_u_mass}
variable mass_converted equal 22.98977*1

kim_interactions Na

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

kim interactions Na
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KimKoLee_2020_NaSn__MO_329881861557_001
pair_coeff * * Na
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 22.98977

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 73828.7742291291    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 73828.7742291291/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 73828.7742291291/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 73828.7742291291/(1*1*${_u_distance})
variable      V0_metal equal 73828.7742291291/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 73828.7742291291*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 73828.7742291291 Angstroms^3

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

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_329881861557_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -2145.0192   -2145.0192   -2225.9344   -2225.9344       313.15       313.15    73828.774    73828.774    1170.6385    1170.6385 
    1000   -2050.8334   -2050.8334   -2131.0125   -2131.0125     310.3012     310.3012    77921.564    77921.564   -272.08541   -272.08541 
Loop time of 107.49 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.804 ns/day, 29.858 hours/ns, 9.303 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    | 106.74     | 106.74     | 106.74     |   0.0 | 99.30
Neigh   | 0.19256    | 0.19256    | 0.19256    |   0.0 |  0.18
Comm    | 0.088435   | 0.088435   | 0.088435   |   0.0 |  0.08
Output  | 0.00023274 | 0.00023274 | 0.00023274 |   0.0 |  0.00
Modify  | 0.40726    | 0.40726    | 0.40726    |   0.0 |  0.38
Other   |            | 0.0587     |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2777.00 ave        2777 max        2777 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:      63326.0 ave       63326 max       63326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63326
Ave neighs/atom = 31.663000
Neighbor list builds = 13
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -2050.8334   -2050.8334   -2131.0125   -2131.0125     310.3012     310.3012    77921.564    77921.564   -272.08541   -272.08541 
    2000   -2057.0877   -2057.0877   -2137.9137   -2137.9137    312.80503    312.80503    77485.571    77485.571   -89.924292   -89.924292 
Loop time of 96.6059 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.894 ns/day, 26.835 hours/ns, 10.351 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    | 95.959     | 95.959     | 95.959     |   0.0 | 99.33
Neigh   | 0.17926    | 0.17926    | 0.17926    |   0.0 |  0.19
Comm    | 0.078106   | 0.078106   | 0.078106   |   0.0 |  0.08
Output  | 0.00021563 | 0.00021563 | 0.00021563 |   0.0 |  0.00
Modify  | 0.3349     | 0.3349     | 0.3349     |   0.0 |  0.35
Other   |            | 0.05434    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2849.00 ave        2849 max        2849 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:      63018.0 ave       63018 max       63018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63018
Ave neighs/atom = 31.509000
Neighbor list builds = 13
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -2057.0877   -2057.0877   -2137.9137   -2137.9137    312.80503    312.80503    77485.571    77485.571   -89.924292   -89.924292 
    3000    -2056.753    -2056.753   -2136.1822   -2136.1822    307.39914    307.39914    77364.336    77364.336    261.61191    261.61191 
Loop time of 96.4205 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.896 ns/day, 26.783 hours/ns, 10.371 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    | 95.777     | 95.777     | 95.777     |   0.0 | 99.33
Neigh   | 0.17963    | 0.17963    | 0.17963    |   0.0 |  0.19
Comm    | 0.07869    | 0.07869    | 0.07869    |   0.0 |  0.08
Output  | 0.00022059 | 0.00022059 | 0.00022059 |   0.0 |  0.00
Modify  | 0.33079    | 0.33079    | 0.33079    |   0.0 |  0.34
Other   |            | 0.05387    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2846.00 ave        2846 max        2846 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:      62952.0 ave       62952 max       62952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62952
Ave neighs/atom = 31.476000
Neighbor list builds = 13
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -2056.753    -2056.753   -2136.1822   -2136.1822    307.39914    307.39914    77364.336    77364.336    261.61191    261.61191 
    4000   -2054.6303   -2054.6303   -2137.2731   -2137.2731    319.83609    319.83609    77703.235    77703.235   -339.61705   -339.61705 
Loop time of 96.4816 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.896 ns/day, 26.800 hours/ns, 10.365 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    | 95.822     | 95.822     | 95.822     |   0.0 | 99.32
Neigh   | 0.19402    | 0.19402    | 0.19402    |   0.0 |  0.20
Comm    | 0.080034   | 0.080034   | 0.080034   |   0.0 |  0.08
Output  | 0.00019277 | 0.00019277 | 0.00019277 |   0.0 |  0.00
Modify  | 0.33215    | 0.33215    | 0.33215    |   0.0 |  0.34
Other   |            | 0.05348    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2852.00 ave        2852 max        2852 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:      62610.0 ave       62610 max       62610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62610
Ave neighs/atom = 31.305000
Neighbor list builds = 14
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -2054.6303   -2054.6303   -2137.2731   -2137.2731    319.83609    319.83609    77703.235    77703.235   -339.61705   -339.61705 
    5000   -2056.6301   -2056.6301   -2138.2039   -2138.2039    315.69908    315.69908    77443.502    77443.502   -30.104083   -30.104083 
Loop time of 98.8078 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.874 ns/day, 27.447 hours/ns, 10.121 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    | 98.145     | 98.145     | 98.145     |   0.0 | 99.33
Neigh   | 0.18173    | 0.18173    | 0.18173    |   0.0 |  0.18
Comm    | 0.080914   | 0.080914   | 0.080914   |   0.0 |  0.08
Output  | 0.00019149 | 0.00019149 | 0.00019149 |   0.0 |  0.00
Modify  | 0.34608    | 0.34608    | 0.34608    |   0.0 |  0.35
Other   |            | 0.0539     |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2827.00 ave        2827 max        2827 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:      62904.0 ave       62904 max       62904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62904
Ave neighs/atom = 31.452000
Neighbor list builds = 13
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 = 314.13021932585, Press = -49.8444455514309
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -2056.6301   -2056.6301   -2138.2039   -2138.2039    315.69908    315.69908    77443.502    77443.502   -30.104083   -30.104083 
    6000    -2052.772    -2052.772   -2135.2813   -2135.2813    319.31981    319.31981    77461.471    77461.471    149.77693    149.77693 
Loop time of 108.882 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.794 ns/day, 30.245 hours/ns, 9.184 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    | 108.11     | 108.11     | 108.11     |   0.0 | 99.29
Neigh   | 0.19167    | 0.19167    | 0.19167    |   0.0 |  0.18
Comm    | 0.088678   | 0.088678   | 0.088678   |   0.0 |  0.08
Output  | 0.00015067 | 0.00015067 | 0.00015067 |   0.0 |  0.00
Modify  | 0.43062    | 0.43062    | 0.43062    |   0.0 |  0.40
Other   |            | 0.05823    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2863.00 ave        2863 max        2863 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:      63148.0 ave       63148 max       63148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63148
Ave neighs/atom = 31.574000
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.631494114194, Press = -1.61155146557676
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -2052.772    -2052.772   -2135.2813   -2135.2813    319.31981    319.31981    77461.471    77461.471    149.77693    149.77693 
    7000   -2055.6245   -2055.6245   -2136.5229   -2136.5229    313.08506    313.08506    77945.031    77945.031   -459.95299   -459.95299 
Loop time of 109.657 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.788 ns/day, 30.460 hours/ns, 9.119 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    | 108.88     | 108.88     | 108.88     |   0.0 | 99.29
Neigh   | 0.19257    | 0.19257    | 0.19257    |   0.0 |  0.18
Comm    | 0.08722    | 0.08722    | 0.08722    |   0.0 |  0.08
Output  | 0.00015453 | 0.00015453 | 0.00015453 |   0.0 |  0.00
Modify  | 0.43484    | 0.43484    | 0.43484    |   0.0 |  0.40
Other   |            | 0.05851    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2823.00 ave        2823 max        2823 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:      62818.0 ave       62818 max       62818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62818
Ave neighs/atom = 31.409000
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.221439861938, Press = -1.23005971098359
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -2055.6245   -2055.6245   -2136.5229   -2136.5229    313.08506    313.08506    77945.031    77945.031   -459.95299   -459.95299 
    8000    -2055.637    -2055.637   -2136.1833   -2136.1833    311.72283    311.72283    77415.733    77415.733    59.139556    59.139556 
Loop time of 110.137 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.784 ns/day, 30.594 hours/ns, 9.080 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    | 109.35     | 109.35     | 109.35     |   0.0 | 99.28
Neigh   | 0.20683    | 0.20683    | 0.20683    |   0.0 |  0.19
Comm    | 0.088976   | 0.088976   | 0.088976   |   0.0 |  0.08
Output  | 0.00015545 | 0.00015545 | 0.00015545 |   0.0 |  0.00
Modify  | 0.43448    | 0.43448    | 0.43448    |   0.0 |  0.39
Other   |            | 0.05851    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2824.00 ave        2824 max        2824 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:      63114.0 ave       63114 max       63114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63114
Ave neighs/atom = 31.557000
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.393696741043, Press = -7.09549215635208
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -2055.637    -2055.637   -2136.1833   -2136.1833    311.72283    311.72283    77415.733    77415.733    59.139556    59.139556 
    9000   -2057.6453   -2057.6453   -2136.7592   -2136.7592     306.1793     306.1793    77413.621    77413.621    51.066506    51.066506 
Loop time of 109.608 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.788 ns/day, 30.447 hours/ns, 9.123 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    | 108.85     | 108.85     | 108.85     |   0.0 | 99.31
Neigh   | 0.1906     | 0.1906     | 0.1906     |   0.0 |  0.17
Comm    | 0.088806   | 0.088806   | 0.088806   |   0.0 |  0.08
Output  | 0.00015486 | 0.00015486 | 0.00015486 |   0.0 |  0.00
Modify  | 0.42383    | 0.42383    | 0.42383    |   0.0 |  0.39
Other   |            | 0.05809    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2841.00 ave        2841 max        2841 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:      62934.0 ave       62934 max       62934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62934
Ave neighs/atom = 31.467000
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.676015962213, Press = -0.534570138832027
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -2057.6453   -2057.6453   -2136.7592   -2136.7592     306.1793     306.1793    77413.621    77413.621    51.066506    51.066506 
   10000   -2055.7475   -2055.7475   -2134.6315   -2134.6315    305.28912    305.28912    77508.578    77508.578    176.40878    176.40878 
Loop time of 98.2658 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.879 ns/day, 27.296 hours/ns, 10.176 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    | 97.593     | 97.593     | 97.593     |   0.0 | 99.32
Neigh   | 0.18111    | 0.18111    | 0.18111    |   0.0 |  0.18
Comm    | 0.078907   | 0.078907   | 0.078907   |   0.0 |  0.08
Output  | 0.00018636 | 0.00018636 | 0.00018636 |   0.0 |  0.00
Modify  | 0.3586     | 0.3586     | 0.3586     |   0.0 |  0.36
Other   |            | 0.05382    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2847.00 ave        2847 max        2847 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:      63226.0 ave       63226 max       63226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63226
Ave neighs/atom = 31.613000
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.4219875912, Press = 0.442966610091537
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -2055.7475   -2055.7475   -2134.6315   -2134.6315    305.28912    305.28912    77508.578    77508.578    176.40878    176.40878 
   11000   -2054.6059   -2054.6059   -2135.3414   -2135.3414    312.45461    312.45461    77589.399    77589.399   -143.12841   -143.12841 
Loop time of 95.9364 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.901 ns/day, 26.649 hours/ns, 10.424 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    | 95.281     | 95.281     | 95.281     |   0.0 | 99.32
Neigh   | 0.17917    | 0.17917    | 0.17917    |   0.0 |  0.19
Comm    | 0.077554   | 0.077554   | 0.077554   |   0.0 |  0.08
Output  | 0.000153   | 0.000153   | 0.000153   |   0.0 |  0.00
Modify  | 0.34514    | 0.34514    | 0.34514    |   0.0 |  0.36
Other   |            | 0.05353    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2853.00 ave        2853 max        2853 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:      63222.0 ave       63222 max       63222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63222
Ave neighs/atom = 31.611000
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.730280240751, Press = 5.15863086093675
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -2054.6059   -2054.6059   -2135.3414   -2135.3414    312.45461    312.45461    77589.399    77589.399   -143.12841   -143.12841 
   12000   -2056.5733   -2056.5733   -2136.1666   -2136.1666    308.03408    308.03408    77736.036    77736.036   -124.56609   -124.56609 
Loop time of 95.8982 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.901 ns/day, 26.638 hours/ns, 10.428 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    | 95.244     | 95.244     | 95.244     |   0.0 | 99.32
Neigh   | 0.17891    | 0.17891    | 0.17891    |   0.0 |  0.19
Comm    | 0.077028   | 0.077028   | 0.077028   |   0.0 |  0.08
Output  | 0.00015391 | 0.00015391 | 0.00015391 |   0.0 |  0.00
Modify  | 0.34486    | 0.34486    | 0.34486    |   0.0 |  0.36
Other   |            | 0.05344    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2792.00 ave        2792 max        2792 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:      62706.0 ave       62706 max       62706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62706
Ave neighs/atom = 31.353000
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.566114064538, Press = -4.38121356266883
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -2056.5733   -2056.5733   -2136.1666   -2136.1666    308.03408    308.03408    77736.036    77736.036   -124.56609   -124.56609 
   13000   -2054.2198   -2054.2198   -2133.6901   -2133.6901    307.55835    307.55835    77470.111    77470.111     72.96161     72.96161 
Loop time of 95.8916 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.901 ns/day, 26.637 hours/ns, 10.428 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    | 95.236     | 95.236     | 95.236     |   0.0 | 99.32
Neigh   | 0.17928    | 0.17928    | 0.17928    |   0.0 |  0.19
Comm    | 0.077353   | 0.077353   | 0.077353   |   0.0 |  0.08
Output  | 0.00015339 | 0.00015339 | 0.00015339 |   0.0 |  0.00
Modify  | 0.3456     | 0.3456     | 0.3456     |   0.0 |  0.36
Other   |            | 0.05366    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2820.00 ave        2820 max        2820 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:      62736.0 ave       62736 max       62736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62736
Ave neighs/atom = 31.368000
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.473031738057, Press = -1.81183634098352
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -2054.2198   -2054.2198   -2133.6901   -2133.6901    307.55835    307.55835    77470.111    77470.111     72.96161     72.96161 
   14000   -2059.2706   -2059.2706   -2138.5442   -2138.5442    306.79703    306.79703     77384.76     77384.76   -105.52155   -105.52155 
Loop time of 96.0017 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.900 ns/day, 26.667 hours/ns, 10.416 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    | 95.346     | 95.346     | 95.346     |   0.0 | 99.32
Neigh   | 0.17882    | 0.17882    | 0.17882    |   0.0 |  0.19
Comm    | 0.077482   | 0.077482   | 0.077482   |   0.0 |  0.08
Output  | 0.00015204 | 0.00015204 | 0.00015204 |   0.0 |  0.00
Modify  | 0.34568    | 0.34568    | 0.34568    |   0.0 |  0.36
Other   |            | 0.0535     |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2831.00 ave        2831 max        2831 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:      63278.0 ave       63278 max       63278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63278
Ave neighs/atom = 31.639000
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.412476621273, Press = 1.13288443205274
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -2059.2706   -2059.2706   -2138.5442   -2138.5442    306.79703    306.79703     77384.76     77384.76   -105.52155   -105.52155 
   15000    -2056.972    -2056.972   -2138.4488   -2138.4488    315.32341    315.32341     77566.11     77566.11   -121.88504   -121.88504 
Loop time of 95.8754 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.901 ns/day, 26.632 hours/ns, 10.430 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    | 95.22      | 95.22      | 95.22      |   0.0 | 99.32
Neigh   | 0.17902    | 0.17902    | 0.17902    |   0.0 |  0.19
Comm    | 0.076998   | 0.076998   | 0.076998   |   0.0 |  0.08
Output  | 0.00042926 | 0.00042926 | 0.00042926 |   0.0 |  0.00
Modify  | 0.34571    | 0.34571    | 0.34571    |   0.0 |  0.36
Other   |            | 0.05318    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2871.00 ave        2871 max        2871 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:      62756.0 ave       62756 max       62756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62756
Ave neighs/atom = 31.378000
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.448848368695, Press = -0.411731942585045
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -2056.972    -2056.972   -2138.4488   -2138.4488    315.32341    315.32341     77566.11     77566.11   -121.88504   -121.88504 
   16000   -2057.3905   -2057.3905   -2138.3031   -2138.3031    313.14019    313.14019    77504.494    77504.494   -94.544307   -94.544307 
Loop time of 95.6408 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.903 ns/day, 26.567 hours/ns, 10.456 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    | 94.987     | 94.987     | 94.987     |   0.0 | 99.32
Neigh   | 0.17858    | 0.17858    | 0.17858    |   0.0 |  0.19
Comm    | 0.077055   | 0.077055   | 0.077055   |   0.0 |  0.08
Output  | 0.00018186 | 0.00018186 | 0.00018186 |   0.0 |  0.00
Modify  | 0.34496    | 0.34496    | 0.34496    |   0.0 |  0.36
Other   |            | 0.05338    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2816.00 ave        2816 max        2816 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:      63152.0 ave       63152 max       63152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63152
Ave neighs/atom = 31.576000
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.210222553027, Press = -0.238653650333877
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -2057.3905   -2057.3905   -2138.3031   -2138.3031    313.14019    313.14019    77504.494    77504.494   -94.544307   -94.544307 
   17000   -2060.3104   -2060.3104    -2139.587    -2139.587    306.80866    306.80866    77389.714    77389.714    196.41606    196.41606 
Loop time of 95.8341 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.902 ns/day, 26.621 hours/ns, 10.435 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    | 95.179     | 95.179     | 95.179     |   0.0 | 99.32
Neigh   | 0.1789     | 0.1789     | 0.1789     |   0.0 |  0.19
Comm    | 0.077341   | 0.077341   | 0.077341   |   0.0 |  0.08
Output  | 0.00015292 | 0.00015292 | 0.00015292 |   0.0 |  0.00
Modify  | 0.34567    | 0.34567    | 0.34567    |   0.0 |  0.36
Other   |            | 0.05326    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2830.00 ave        2830 max        2830 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:      62956.0 ave       62956 max       62956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62956
Ave neighs/atom = 31.478000
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.221953613982, Press = -0.955887887197784
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -2060.3104   -2060.3104    -2139.587    -2139.587    306.80866    306.80866    77389.714    77389.714    196.41606    196.41606 
   18000   -2056.0148   -2056.0148   -2134.8204   -2134.8204    304.98569    304.98569    77487.406    77487.406   -47.983636   -47.983636 
Loop time of 95.8762 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.901 ns/day, 26.632 hours/ns, 10.430 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    | 95.221     | 95.221     | 95.221     |   0.0 | 99.32
Neigh   | 0.17872    | 0.17872    | 0.17872    |   0.0 |  0.19
Comm    | 0.077118   | 0.077118   | 0.077118   |   0.0 |  0.08
Output  | 0.00015384 | 0.00015384 | 0.00015384 |   0.0 |  0.00
Modify  | 0.34612    | 0.34612    | 0.34612    |   0.0 |  0.36
Other   |            | 0.0533     |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2874.00 ave        2874 max        2874 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:      63252.0 ave       63252 max       63252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63252
Ave neighs/atom = 31.626000
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.108834463124, Press = 1.2413452071383
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -2056.0148   -2056.0148   -2134.8204   -2134.8204    304.98569    304.98569    77487.406    77487.406   -47.983636   -47.983636 
   19000   -2052.4897   -2052.4897   -2132.2442   -2132.2442    308.65815    308.65815    78105.056    78105.056   -489.86023   -489.86023 
Loop time of 95.8339 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.902 ns/day, 26.621 hours/ns, 10.435 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    | 95.165     | 95.165     | 95.165     |   0.0 | 99.30
Neigh   | 0.19257    | 0.19257    | 0.19257    |   0.0 |  0.20
Comm    | 0.077278   | 0.077278   | 0.077278   |   0.0 |  0.08
Output  | 0.00015336 | 0.00015336 | 0.00015336 |   0.0 |  0.00
Modify  | 0.34547    | 0.34547    | 0.34547    |   0.0 |  0.36
Other   |            | 0.05333    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2840.00 ave        2840 max        2840 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:      62546.0 ave       62546 max       62546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62546
Ave neighs/atom = 31.273000
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.203554395758, Press = -0.695141261505286
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -2052.4897   -2052.4897   -2132.2442   -2132.2442    308.65815    308.65815    78105.056    78105.056   -489.86023   -489.86023 
   20000   -2054.5639   -2054.5639   -2137.5317   -2137.5317    321.09412    321.09412    77403.478    77403.478    199.96138    199.96138 
Loop time of 95.6026 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.904 ns/day, 26.556 hours/ns, 10.460 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    | 94.933     | 94.933     | 94.933     |   0.0 | 99.30
Neigh   | 0.19259    | 0.19259    | 0.19259    |   0.0 |  0.20
Comm    | 0.077299   | 0.077299   | 0.077299   |   0.0 |  0.08
Output  | 0.00015478 | 0.00015478 | 0.00015478 |   0.0 |  0.00
Modify  | 0.34606    | 0.34606    | 0.34606    |   0.0 |  0.36
Other   |            | 0.05312    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2859.00 ave        2859 max        2859 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:      63150.0 ave       63150 max       63150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63150
Ave neighs/atom = 31.575000
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.382563579101, Press = -0.736704749401258
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -2054.5639   -2054.5639   -2137.5317   -2137.5317    321.09412    321.09412    77403.478    77403.478    199.96138    199.96138 
   21000   -2055.0919   -2055.0919   -2136.3054   -2136.3054    314.30468    314.30468    77614.614    77614.614   -19.261131   -19.261131 
Loop time of 95.8615 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.901 ns/day, 26.628 hours/ns, 10.432 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    | 95.206     | 95.206     | 95.206     |   0.0 | 99.32
Neigh   | 0.17907    | 0.17907    | 0.17907    |   0.0 |  0.19
Comm    | 0.077351   | 0.077351   | 0.077351   |   0.0 |  0.08
Output  | 0.00020156 | 0.00020156 | 0.00020156 |   0.0 |  0.00
Modify  | 0.34504    | 0.34504    | 0.34504    |   0.0 |  0.36
Other   |            | 0.05339    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2835.00 ave        2835 max        2835 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:      62884.0 ave       62884 max       62884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62884
Ave neighs/atom = 31.442000
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.411438834527, Press = 0.260483858070267
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -2055.0919   -2055.0919   -2136.3054   -2136.3054    314.30468    314.30468    77614.614    77614.614   -19.261131   -19.261131 
   22000   -2056.4575   -2056.4575   -2137.5448   -2137.5448      313.816      313.816    77353.036    77353.036    68.859967    68.859967 
Loop time of 95.8052 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.902 ns/day, 26.613 hours/ns, 10.438 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    | 95.151     | 95.151     | 95.151     |   0.0 | 99.32
Neigh   | 0.17858    | 0.17858    | 0.17858    |   0.0 |  0.19
Comm    | 0.076465   | 0.076465   | 0.076465   |   0.0 |  0.08
Output  | 0.00015395 | 0.00015395 | 0.00015395 |   0.0 |  0.00
Modify  | 0.34556    | 0.34556    | 0.34556    |   0.0 |  0.36
Other   |            | 0.05331    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2871.00 ave        2871 max        2871 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:      62940.0 ave       62940 max       62940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62940
Ave neighs/atom = 31.470000
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.437884449589, Press = -0.665524487611475
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -2056.4575   -2056.4575   -2137.5448   -2137.5448      313.816      313.816    77353.036    77353.036    68.859967    68.859967 
   23000    -2056.067    -2056.067   -2138.2477   -2138.2477    318.04775    318.04775    77700.274    77700.274   -376.51719   -376.51719 
Loop time of 95.843 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.901 ns/day, 26.623 hours/ns, 10.434 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    | 95.189     | 95.189     | 95.189     |   0.0 | 99.32
Neigh   | 0.17901    | 0.17901    | 0.17901    |   0.0 |  0.19
Comm    | 0.076862   | 0.076862   | 0.076862   |   0.0 |  0.08
Output  | 0.00015423 | 0.00015423 | 0.00015423 |   0.0 |  0.00
Modify  | 0.34521    | 0.34521    | 0.34521    |   0.0 |  0.36
Other   |            | 0.05313    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2841.00 ave        2841 max        2841 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:      63040.0 ave       63040 max       63040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63040
Ave neighs/atom = 31.520000
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.489039158735, Press = 0.86643866627503
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -2056.067    -2056.067   -2138.2477   -2138.2477    318.04775    318.04775    77700.274    77700.274   -376.51719   -376.51719 
   24000   -2056.7229   -2056.7229   -2135.5238   -2135.5238    304.96749    304.96749    77642.891    77642.891   -130.20412   -130.20412 
Loop time of 95.8133 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.902 ns/day, 26.615 hours/ns, 10.437 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    | 95.144     | 95.144     | 95.144     |   0.0 | 99.30
Neigh   | 0.19217    | 0.19217    | 0.19217    |   0.0 |  0.20
Comm    | 0.077381   | 0.077381   | 0.077381   |   0.0 |  0.08
Output  | 0.00015252 | 0.00015252 | 0.00015252 |   0.0 |  0.00
Modify  | 0.34593    | 0.34593    | 0.34593    |   0.0 |  0.36
Other   |            | 0.05338    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2834.00 ave        2834 max        2834 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:      62328.0 ave       62328 max       62328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62328
Ave neighs/atom = 31.164000
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.350483008004, Press = -1.73269655710991
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -2056.7229   -2056.7229   -2135.5238   -2135.5238    304.96749    304.96749    77642.891    77642.891   -130.20412   -130.20412 
   25000   -2059.8917   -2059.8917   -2137.9407   -2137.9407    302.05769    302.05769    76996.368    76996.368    413.05166    413.05166 
Loop time of 96.0354 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.900 ns/day, 26.676 hours/ns, 10.413 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    | 95.365     | 95.365     | 95.365     |   0.0 | 99.30
Neigh   | 0.19309    | 0.19309    | 0.19309    |   0.0 |  0.20
Comm    | 0.077493   | 0.077493   | 0.077493   |   0.0 |  0.08
Output  | 0.00015401 | 0.00015401 | 0.00015401 |   0.0 |  0.00
Modify  | 0.34568    | 0.34568    | 0.34568    |   0.0 |  0.36
Other   |            | 0.05357    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2847.00 ave        2847 max        2847 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:      63430.0 ave       63430 max       63430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63430
Ave neighs/atom = 31.715000
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.382413739273, Press = 0.139919331326924
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -2059.8917   -2059.8917   -2137.9407   -2137.9407    302.05769    302.05769    76996.368    76996.368    413.05166    413.05166 
   26000   -2056.8294   -2056.8294   -2138.6481   -2138.6481    316.64665    316.64665    77545.262    77545.262    28.037945    28.037945 
Loop time of 95.7532 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.902 ns/day, 26.598 hours/ns, 10.444 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    | 95.097     | 95.097     | 95.097     |   0.0 | 99.31
Neigh   | 0.17907    | 0.17907    | 0.17907    |   0.0 |  0.19
Comm    | 0.077082   | 0.077082   | 0.077082   |   0.0 |  0.08
Output  | 0.00015378 | 0.00015378 | 0.00015378 |   0.0 |  0.00
Modify  | 0.34601    | 0.34601    | 0.34601    |   0.0 |  0.36
Other   |            | 0.0536     |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2831.00 ave        2831 max        2831 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:      63264.0 ave       63264 max       63264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63264
Ave neighs/atom = 31.632000
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.235479964316, Press = 0.750864404572212
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -2056.8294   -2056.8294   -2138.6481   -2138.6481    316.64665    316.64665    77545.262    77545.262    28.037945    28.037945 
   27000   -2057.5811   -2057.5811   -2137.9387   -2137.9387      310.992      310.992    77648.413    77648.413   -299.68202   -299.68202 
Loop time of 95.9353 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.901 ns/day, 26.649 hours/ns, 10.424 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    | 95.281     | 95.281     | 95.281     |   0.0 | 99.32
Neigh   | 0.17918    | 0.17918    | 0.17918    |   0.0 |  0.19
Comm    | 0.076401   | 0.076401   | 0.076401   |   0.0 |  0.08
Output  | 0.0001533  | 0.0001533  | 0.0001533  |   0.0 |  0.00
Modify  | 0.3453     | 0.3453     | 0.3453     |   0.0 |  0.36
Other   |            | 0.05356    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2840.00 ave        2840 max        2840 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:      62740.0 ave       62740 max       62740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62740
Ave neighs/atom = 31.370000
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.239152160633, Press = -0.863451598773471
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -2057.5811   -2057.5811   -2137.9387   -2137.9387      310.992      310.992    77648.413    77648.413   -299.68202   -299.68202 
   28000   -2056.1241   -2056.1241   -2136.9567   -2136.9567    312.83079    312.83079    77173.097    77173.097     389.6784     389.6784 
Loop time of 96.3067 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.897 ns/day, 26.752 hours/ns, 10.383 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    | 95.651     | 95.651     | 95.651     |   0.0 | 99.32
Neigh   | 0.1793     | 0.1793     | 0.1793     |   0.0 |  0.19
Comm    | 0.076432   | 0.076432   | 0.076432   |   0.0 |  0.08
Output  | 0.00015426 | 0.00015426 | 0.00015426 |   0.0 |  0.00
Modify  | 0.34628    | 0.34628    | 0.34628    |   0.0 |  0.36
Other   |            | 0.05383    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2856.00 ave        2856 max        2856 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:      63232.0 ave       63232 max       63232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63232
Ave neighs/atom = 31.616000
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.247906026081, Press = -0.365819478801188
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -2056.1241   -2056.1241   -2136.9567   -2136.9567    312.83079    312.83079    77173.097    77173.097     389.6784     389.6784 
   29000   -2057.2115   -2057.2115   -2136.9679   -2136.9679    308.66552    308.66552    77404.555    77404.555   -15.433369   -15.433369 
Loop time of 96.0486 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.900 ns/day, 26.680 hours/ns, 10.411 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.378     | 95.378     | 95.378     |   0.0 | 99.30
Neigh   | 0.19322    | 0.19322    | 0.19322    |   0.0 |  0.20
Comm    | 0.078098   | 0.078098   | 0.078098   |   0.0 |  0.08
Output  | 0.00015423 | 0.00015423 | 0.00015423 |   0.0 |  0.00
Modify  | 0.34626    | 0.34626    | 0.34626    |   0.0 |  0.36
Other   |            | 0.05329    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2849.00 ave        2849 max        2849 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:      63312.0 ave       63312 max       63312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63312
Ave neighs/atom = 31.656000
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.227276822704, Press = 0.574499929318855
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -2057.2115   -2057.2115   -2136.9679   -2136.9679    308.66552    308.66552    77404.555    77404.555   -15.433369   -15.433369 
   30000   -2053.6192   -2053.6192   -2136.3203   -2136.3203    320.06191    320.06191    77634.974    77634.974   -103.26224   -103.26224 
Loop time of 96.1591 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.899 ns/day, 26.711 hours/ns, 10.399 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    | 95.502     | 95.502     | 95.502     |   0.0 | 99.32
Neigh   | 0.17916    | 0.17916    | 0.17916    |   0.0 |  0.19
Comm    | 0.077286   | 0.077286   | 0.077286   |   0.0 |  0.08
Output  | 0.00016114 | 0.00016114 | 0.00016114 |   0.0 |  0.00
Modify  | 0.34707    | 0.34707    | 0.34707    |   0.0 |  0.36
Other   |            | 0.05363    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2849.00 ave        2849 max        2849 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:      62920.0 ave       62920 max       62920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62920
Ave neighs/atom = 31.460000
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.294658282949, Press = -0.476042717468407
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -2053.6192   -2053.6192   -2136.3203   -2136.3203    320.06191    320.06191    77634.974    77634.974   -103.26224   -103.26224 
   31000   -2055.1894   -2055.1894   -2137.0551   -2137.0551    316.82865    316.82865    77350.177    77350.177    112.01792    112.01792 
Loop time of 97.0144 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.891 ns/day, 26.948 hours/ns, 10.308 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    | 96.353     | 96.353     | 96.353     |   0.0 | 99.32
Neigh   | 0.1803     | 0.1803     | 0.1803     |   0.0 |  0.19
Comm    | 0.077065   | 0.077065   | 0.077065   |   0.0 |  0.08
Output  | 0.00015407 | 0.00015407 | 0.00015407 |   0.0 |  0.00
Modify  | 0.34998    | 0.34998    | 0.34998    |   0.0 |  0.36
Other   |            | 0.05389    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2866.00 ave        2866 max        2866 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:      62860.0 ave       62860 max       62860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62860
Ave neighs/atom = 31.430000
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
77509.7969397805

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0