# 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 = 0.002 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_Na__MO_321355778754_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_321355778754_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 81.203 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.064 ns/day, 22.556 hours/ns, 12.315 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    | 80.534     | 80.534     | 80.534     |   0.0 | 99.18
Neigh   | 0.18202    | 0.18202    | 0.18202    |   0.0 |  0.22
Comm    | 0.081069   | 0.081069   | 0.081069   |   0.0 |  0.10
Output  | 0.0001993  | 0.0001993  | 0.0001993  |   0.0 |  0.00
Modify  | 0.35198    | 0.35198    | 0.35198    |   0.0 |  0.43
Other   |            | 0.05399    |            |       |  0.07

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 79.5786 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.086 ns/day, 22.105 hours/ns, 12.566 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    | 78.936     | 78.936     | 78.936     |   0.0 | 99.19
Neigh   | 0.18006    | 0.18006    | 0.18006    |   0.0 |  0.23
Comm    | 0.0777     | 0.0777     | 0.0777     |   0.0 |  0.10
Output  | 0.00018869 | 0.00018869 | 0.00018869 |   0.0 |  0.00
Modify  | 0.33193    | 0.33193    | 0.33193    |   0.0 |  0.42
Other   |            | 0.05289    |            |       |  0.07

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 79.7898 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.083 ns/day, 22.164 hours/ns, 12.533 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    | 79.147     | 79.147     | 79.147     |   0.0 | 99.19
Neigh   | 0.18033    | 0.18033    | 0.18033    |   0.0 |  0.23
Comm    | 0.078115   | 0.078115   | 0.078115   |   0.0 |  0.10
Output  | 0.00019596 | 0.00019596 | 0.00019596 |   0.0 |  0.00
Modify  | 0.33126    | 0.33126    | 0.33126    |   0.0 |  0.42
Other   |            | 0.05276    |            |       |  0.07

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 79.908 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.081 ns/day, 22.197 hours/ns, 12.514 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    | 79.249     | 79.249     | 79.249     |   0.0 | 99.18
Neigh   | 0.19471    | 0.19471    | 0.19471    |   0.0 |  0.24
Comm    | 0.078663   | 0.078663   | 0.078663   |   0.0 |  0.10
Output  | 0.00019054 | 0.00019054 | 0.00019054 |   0.0 |  0.00
Modify  | 0.33285    | 0.33285    | 0.33285    |   0.0 |  0.42
Other   |            | 0.0526     |            |       |  0.07

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 79.854 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.082 ns/day, 22.182 hours/ns, 12.523 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    | 79.209     | 79.209     | 79.209     |   0.0 | 99.19
Neigh   | 0.18049    | 0.18049    | 0.18049    |   0.0 |  0.23
Comm    | 0.078638   | 0.078638   | 0.078638   |   0.0 |  0.10
Output  | 0.00015184 | 0.00015184 | 0.00015184 |   0.0 |  0.00
Modify  | 0.33355    | 0.33355    | 0.33355    |   0.0 |  0.42
Other   |            | 0.0527     |            |       |  0.07

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 92.722 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.932 ns/day, 25.756 hours/ns, 10.785 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    | 91.949     | 91.949     | 91.949     |   0.0 | 99.17
Neigh   | 0.19338    | 0.19338    | 0.19338    |   0.0 |  0.21
Comm    | 0.087454   | 0.087454   | 0.087454   |   0.0 |  0.09
Output  | 0.00015551 | 0.00015551 | 0.00015551 |   0.0 |  0.00
Modify  | 0.4329     | 0.4329     | 0.4329     |   0.0 |  0.47
Other   |            | 0.05903    |            |       |  0.06

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 92.9384 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.930 ns/day, 25.816 hours/ns, 10.760 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    | 92.17      | 92.17      | 92.17      |   0.0 | 99.17
Neigh   | 0.19552    | 0.19552    | 0.19552    |   0.0 |  0.21
Comm    | 0.086913   | 0.086913   | 0.086913   |   0.0 |  0.09
Output  | 0.00015697 | 0.00015697 | 0.00015697 |   0.0 |  0.00
Modify  | 0.4266     | 0.4266     | 0.4266     |   0.0 |  0.46
Other   |            | 0.05884    |            |       |  0.06

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 93.0852 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.928 ns/day, 25.857 hours/ns, 10.743 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    | 92.303     | 92.303     | 92.303     |   0.0 | 99.16
Neigh   | 0.21006    | 0.21006    | 0.21006    |   0.0 |  0.23
Comm    | 0.087952   | 0.087952   | 0.087952   |   0.0 |  0.09
Output  | 0.00015638 | 0.00015638 | 0.00015638 |   0.0 |  0.00
Modify  | 0.42511    | 0.42511    | 0.42511    |   0.0 |  0.46
Other   |            | 0.05843    |            |       |  0.06

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 86.9393 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.994 ns/day, 24.150 hours/ns, 11.502 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.217     | 86.217     | 86.217     |   0.0 | 99.17
Neigh   | 0.18693    | 0.18693    | 0.18693    |   0.0 |  0.22
Comm    | 0.0835     | 0.0835     | 0.0835     |   0.0 |  0.10
Output  | 0.00015251 | 0.00015251 | 0.00015251 |   0.0 |  0.00
Modify  | 0.39425    | 0.39425    | 0.39425    |   0.0 |  0.45
Other   |            | 0.0574     |            |       |  0.07

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 79.2755 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.090 ns/day, 22.021 hours/ns, 12.614 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    | 78.618     | 78.618     | 78.618     |   0.0 | 99.17
Neigh   | 0.17902    | 0.17902    | 0.17902    |   0.0 |  0.23
Comm    | 0.076733   | 0.076733   | 0.076733   |   0.0 |  0.10
Output  | 0.00015604 | 0.00015604 | 0.00015604 |   0.0 |  0.00
Modify  | 0.3473     | 0.3473     | 0.3473     |   0.0 |  0.44
Other   |            | 0.0547     |            |       |  0.07

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 79.359 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.089 ns/day, 22.044 hours/ns, 12.601 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    | 78.7       | 78.7       | 78.7       |   0.0 | 99.17
Neigh   | 0.17919    | 0.17919    | 0.17919    |   0.0 |  0.23
Comm    | 0.076876   | 0.076876   | 0.076876   |   0.0 |  0.10
Output  | 0.00019348 | 0.00019348 | 0.00019348 |   0.0 |  0.00
Modify  | 0.34807    | 0.34807    | 0.34807    |   0.0 |  0.44
Other   |            | 0.05453    |            |       |  0.07

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 79.3873 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.088 ns/day, 22.052 hours/ns, 12.596 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    | 78.728     | 78.728     | 78.728     |   0.0 | 99.17
Neigh   | 0.17918    | 0.17918    | 0.17918    |   0.0 |  0.23
Comm    | 0.076852   | 0.076852   | 0.076852   |   0.0 |  0.10
Output  | 0.0001536  | 0.0001536  | 0.0001536  |   0.0 |  0.00
Modify  | 0.34807    | 0.34807    | 0.34807    |   0.0 |  0.44
Other   |            | 0.05492    |            |       |  0.07

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 79.5149 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.087 ns/day, 22.087 hours/ns, 12.576 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    | 78.855     | 78.855     | 78.855     |   0.0 | 99.17
Neigh   | 0.17939    | 0.17939    | 0.17939    |   0.0 |  0.23
Comm    | 0.076895   | 0.076895   | 0.076895   |   0.0 |  0.10
Output  | 0.00015386 | 0.00015386 | 0.00015386 |   0.0 |  0.00
Modify  | 0.34851    | 0.34851    | 0.34851    |   0.0 |  0.44
Other   |            | 0.05485    |            |       |  0.07

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 79.6405 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.085 ns/day, 22.122 hours/ns, 12.556 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    | 78.98      | 78.98      | 78.98      |   0.0 | 99.17
Neigh   | 0.17905    | 0.17905    | 0.17905    |   0.0 |  0.22
Comm    | 0.077379   | 0.077379   | 0.077379   |   0.0 |  0.10
Output  | 0.00015555 | 0.00015555 | 0.00015555 |   0.0 |  0.00
Modify  | 0.34836    | 0.34836    | 0.34836    |   0.0 |  0.44
Other   |            | 0.05511    |            |       |  0.07

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 79.7514 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.083 ns/day, 22.153 hours/ns, 12.539 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    | 79.091     | 79.091     | 79.091     |   0.0 | 99.17
Neigh   | 0.17978    | 0.17978    | 0.17978    |   0.0 |  0.23
Comm    | 0.077475   | 0.077475   | 0.077475   |   0.0 |  0.10
Output  | 0.00045337 | 0.00045337 | 0.00045337 |   0.0 |  0.00
Modify  | 0.34815    | 0.34815    | 0.34815    |   0.0 |  0.44
Other   |            | 0.05426    |            |       |  0.07

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 79.9128 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.081 ns/day, 22.198 hours/ns, 12.514 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    | 79.252     | 79.252     | 79.252     |   0.0 | 99.17
Neigh   | 0.18005    | 0.18005    | 0.18005    |   0.0 |  0.23
Comm    | 0.077577   | 0.077577   | 0.077577   |   0.0 |  0.10
Output  | 0.00018782 | 0.00018782 | 0.00018782 |   0.0 |  0.00
Modify  | 0.34916    | 0.34916    | 0.34916    |   0.0 |  0.44
Other   |            | 0.05331    |            |       |  0.07

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 79.9952 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.080 ns/day, 22.221 hours/ns, 12.501 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.333     | 79.333     | 79.333     |   0.0 | 99.17
Neigh   | 0.18058    | 0.18058    | 0.18058    |   0.0 |  0.23
Comm    | 0.077864   | 0.077864   | 0.077864   |   0.0 |  0.10
Output  | 0.00015274 | 0.00015274 | 0.00015274 |   0.0 |  0.00
Modify  | 0.34998    | 0.34998    | 0.34998    |   0.0 |  0.44
Other   |            | 0.05324    |            |       |  0.07

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 80.0261 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.080 ns/day, 22.229 hours/ns, 12.496 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    | 79.366     | 79.366     | 79.366     |   0.0 | 99.17
Neigh   | 0.18019    | 0.18019    | 0.18019    |   0.0 |  0.23
Comm    | 0.077662   | 0.077662   | 0.077662   |   0.0 |  0.10
Output  | 0.00015323 | 0.00015323 | 0.00015323 |   0.0 |  0.00
Modify  | 0.34905    | 0.34905    | 0.34905    |   0.0 |  0.44
Other   |            | 0.05322    |            |       |  0.07

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 79.6091 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.085 ns/day, 22.114 hours/ns, 12.561 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    | 78.935     | 78.935     | 78.935     |   0.0 | 99.15
Neigh   | 0.19324    | 0.19324    | 0.19324    |   0.0 |  0.24
Comm    | 0.077883   | 0.077883   | 0.077883   |   0.0 |  0.10
Output  | 0.00015329 | 0.00015329 | 0.00015329 |   0.0 |  0.00
Modify  | 0.34869    | 0.34869    | 0.34869    |   0.0 |  0.44
Other   |            | 0.05439    |            |       |  0.07

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 79.2173 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.091 ns/day, 22.005 hours/ns, 12.623 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    | 78.545     | 78.545     | 78.545     |   0.0 | 99.15
Neigh   | 0.19296    | 0.19296    | 0.19296    |   0.0 |  0.24
Comm    | 0.077695   | 0.077695   | 0.077695   |   0.0 |  0.10
Output  | 0.00015444 | 0.00015444 | 0.00015444 |   0.0 |  0.00
Modify  | 0.34738    | 0.34738    | 0.34738    |   0.0 |  0.44
Other   |            | 0.05424    |            |       |  0.07

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 79.4411 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.088 ns/day, 22.067 hours/ns, 12.588 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    | 78.782     | 78.782     | 78.782     |   0.0 | 99.17
Neigh   | 0.17933    | 0.17933    | 0.17933    |   0.0 |  0.23
Comm    | 0.077272   | 0.077272   | 0.077272   |   0.0 |  0.10
Output  | 0.00015437 | 0.00015437 | 0.00015437 |   0.0 |  0.00
Modify  | 0.34831    | 0.34831    | 0.34831    |   0.0 |  0.44
Other   |            | 0.05422    |            |       |  0.07

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 79.5286 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.086 ns/day, 22.091 hours/ns, 12.574 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    | 78.87      | 78.87      | 78.87      |   0.0 | 99.17
Neigh   | 0.1791     | 0.1791     | 0.1791     |   0.0 |  0.23
Comm    | 0.077313   | 0.077313   | 0.077313   |   0.0 |  0.10
Output  | 0.00015392 | 0.00015392 | 0.00015392 |   0.0 |  0.00
Modify  | 0.34828    | 0.34828    | 0.34828    |   0.0 |  0.44
Other   |            | 0.054      |            |       |  0.07

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 79.8871 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.082 ns/day, 22.191 hours/ns, 12.518 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    | 79.224     | 79.224     | 79.224     |   0.0 | 99.17
Neigh   | 0.18017    | 0.18017    | 0.18017    |   0.0 |  0.23
Comm    | 0.079246   | 0.079246   | 0.079246   |   0.0 |  0.10
Output  | 0.0001555  | 0.0001555  | 0.0001555  |   0.0 |  0.00
Modify  | 0.35072    | 0.35072    | 0.35072    |   0.0 |  0.44
Other   |            | 0.05332    |            |       |  0.07

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 79.897 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.081 ns/day, 22.194 hours/ns, 12.516 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    | 79.22      | 79.22      | 79.22      |   0.0 | 99.15
Neigh   | 0.19356    | 0.19356    | 0.19356    |   0.0 |  0.24
Comm    | 0.07897    | 0.07897    | 0.07897    |   0.0 |  0.10
Output  | 0.0001547  | 0.0001547  | 0.0001547  |   0.0 |  0.00
Modify  | 0.35102    | 0.35102    | 0.35102    |   0.0 |  0.44
Other   |            | 0.05328    |            |       |  0.07

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 80.0464 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.079 ns/day, 22.235 hours/ns, 12.493 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    | 79.37      | 79.37      | 79.37      |   0.0 | 99.15
Neigh   | 0.19407    | 0.19407    | 0.19407    |   0.0 |  0.24
Comm    | 0.079178   | 0.079178   | 0.079178   |   0.0 |  0.10
Output  | 0.00019049 | 0.00019049 | 0.00019049 |   0.0 |  0.00
Modify  | 0.35025    | 0.35025    | 0.35025    |   0.0 |  0.44
Other   |            | 0.05293    |            |       |  0.07

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 79.8675 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.082 ns/day, 22.185 hours/ns, 12.521 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    | 79.205     | 79.205     | 79.205     |   0.0 | 99.17
Neigh   | 0.18011    | 0.18011    | 0.18011    |   0.0 |  0.23
Comm    | 0.078928   | 0.078928   | 0.078928   |   0.0 |  0.10
Output  | 0.00015498 | 0.00015498 | 0.00015498 |   0.0 |  0.00
Modify  | 0.35084    | 0.35084    | 0.35084    |   0.0 |  0.44
Other   |            | 0.05297    |            |       |  0.07

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 79.9057 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.081 ns/day, 22.196 hours/ns, 12.515 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    | 79.242     | 79.242     | 79.242     |   0.0 | 99.17
Neigh   | 0.18011    | 0.18011    | 0.18011    |   0.0 |  0.23
Comm    | 0.078686   | 0.078686   | 0.078686   |   0.0 |  0.10
Output  | 0.00015404 | 0.00015404 | 0.00015404 |   0.0 |  0.00
Modify  | 0.35114    | 0.35114    | 0.35114    |   0.0 |  0.44
Other   |            | 0.05329    |            |       |  0.07

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 80.1744 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.078 ns/day, 22.271 hours/ns, 12.473 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.511     | 79.511     | 79.511     |   0.0 | 99.17
Neigh   | 0.18065    | 0.18065    | 0.18065    |   0.0 |  0.23
Comm    | 0.079418   | 0.079418   | 0.079418   |   0.0 |  0.10
Output  | 0.00015407 | 0.00015407 | 0.00015407 |   0.0 |  0.00
Modify  | 0.34993    | 0.34993    | 0.34993    |   0.0 |  0.44
Other   |            | 0.05341    |            |       |  0.07

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 79.6959 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.084 ns/day, 22.138 hours/ns, 12.548 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    | 79.02      | 79.02      | 79.02      |   0.0 | 99.15
Neigh   | 0.19367    | 0.19367    | 0.19367    |   0.0 |  0.24
Comm    | 0.07879    | 0.07879    | 0.07879    |   0.0 |  0.10
Output  | 0.00015316 | 0.00015316 | 0.00015316 |   0.0 |  0.00
Modify  | 0.34949    | 0.34949    | 0.34949    |   0.0 |  0.44
Other   |            | 0.05352    |            |       |  0.07

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 79.7372 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.084 ns/day, 22.149 hours/ns, 12.541 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    | 79.075     | 79.075     | 79.075     |   0.0 | 99.17
Neigh   | 0.17986    | 0.17986    | 0.17986    |   0.0 |  0.23
Comm    | 0.077444   | 0.077444   | 0.077444   |   0.0 |  0.10
Output  | 0.00015355 | 0.00015355 | 0.00015355 |   0.0 |  0.00
Modify  | 0.34936    | 0.34936    | 0.34936    |   0.0 |  0.44
Other   |            | 0.05496    |            |       |  0.07

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 77.202 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.119 ns/day, 21.445 hours/ns, 12.953 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    | 76.56      | 76.56      | 76.56      |   0.0 | 99.17
Neigh   | 0.17375    | 0.17375    | 0.17375    |   0.0 |  0.23
Comm    | 0.074901   | 0.074901   | 0.074901   |   0.0 |  0.10
Output  | 0.00014661 | 0.00014661 | 0.00014661 |   0.0 |  0.00
Modify  | 0.33989    | 0.33989    | 0.33989    |   0.0 |  0.44
Other   |            | 0.0535     |            |       |  0.07

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