# 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_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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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   -2160.5227   -2160.5227   -2225.9344   -2225.9344       253.15       253.15    73828.774    73828.774    946.34215    946.34215 
    1000   -2085.0463   -2085.0463   -2148.8478   -2148.8478     246.9181     246.9181    77192.139    77192.139   -308.82832   -308.82832 
Loop time of 96.0611 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.899 ns/day, 26.684 hours/ns, 10.410 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    | 95.423     | 95.423     | 95.423     |   0.0 | 99.34
Neigh   | 0.15138    | 0.15138    | 0.15138    |   0.0 |  0.16
Comm    | 0.081184   | 0.081184   | 0.081184   |   0.0 |  0.08
Output  | 0.00018965 | 0.00018965 | 0.00018965 |   0.0 |  0.00
Modify  | 0.35013    | 0.35013    | 0.35013    |   0.0 |  0.36
Other   |            | 0.05493    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2838.00 ave        2838 max        2838 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:      62838.0 ave       62838 max       62838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62838
Ave neighs/atom = 31.419000
Neighbor list builds = 11
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   -2085.0463   -2085.0463   -2148.8478   -2148.8478     246.9181     246.9181    77192.139    77192.139   -308.82832   -308.82832 
    2000    -2091.894    -2091.894   -2157.4622   -2157.4622    253.75571    253.75571     76726.53     76726.53   -88.441783   -88.441783 
Loop time of 104.642 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.826 ns/day, 29.067 hours/ns, 9.556 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    | 103.96     | 103.96     | 103.96     |   0.0 | 99.35
Neigh   | 0.15759    | 0.15759    | 0.15759    |   0.0 |  0.15
Comm    | 0.085899   | 0.085899   | 0.085899   |   0.0 |  0.08
Output  | 0.00023312 | 0.00023312 | 0.00023312 |   0.0 |  0.00
Modify  | 0.37992    | 0.37992    | 0.37992    |   0.0 |  0.36
Other   |            | 0.05737    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2910.00 ave        2910 max        2910 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:      62550.0 ave       62550 max       62550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62550
Ave neighs/atom = 31.275000
Neighbor list builds = 11
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    -2091.894    -2091.894   -2157.4622   -2157.4622    253.75571    253.75571     76726.53     76726.53   -88.441783   -88.441783 
    3000   -2091.3569   -2091.3569   -2157.1199   -2157.1199    254.50979    254.50979    76674.969    76674.969     120.9712     120.9712 
Loop time of 106.734 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.809 ns/day, 29.648 hours/ns, 9.369 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    | 106.02     | 106.02     | 106.02     |   0.0 | 99.34
Neigh   | 0.16384    | 0.16384    | 0.16384    |   0.0 |  0.15
Comm    | 0.087958   | 0.087958   | 0.087958   |   0.0 |  0.08
Output  | 0.00019065 | 0.00019065 | 0.00019065 |   0.0 |  0.00
Modify  | 0.39742    | 0.39742    | 0.39742    |   0.0 |  0.37
Other   |            | 0.06013    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2881.00 ave        2881 max        2881 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:      62658.0 ave       62658 max       62658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62658
Ave neighs/atom = 31.329000
Neighbor list builds = 11
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   -2091.3569   -2091.3569   -2157.1199   -2157.1199    254.50979    254.50979    76674.969    76674.969     120.9712     120.9712 
    4000   -2091.1035   -2091.1035     -2155.71     -2155.71    250.03365    250.03365    76732.593    76732.593     8.621149     8.621149 
Loop time of 109.643 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.788 ns/day, 30.456 hours/ns, 9.120 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    | 108.93     | 108.93     | 108.93     |   0.0 | 99.35
Neigh   | 0.16292    | 0.16292    | 0.16292    |   0.0 |  0.15
Comm    | 0.088914   | 0.088914   | 0.088914   |   0.0 |  0.08
Output  | 0.00022372 | 0.00022372 | 0.00022372 |   0.0 |  0.00
Modify  | 0.40649    | 0.40649    | 0.40649    |   0.0 |  0.37
Other   |            | 0.05896    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2890.00 ave        2890 max        2890 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:      62152.0 ave       62152 max       62152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62152
Ave neighs/atom = 31.076000
Neighbor list builds = 11
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   -2091.1035   -2091.1035     -2155.71     -2155.71    250.03365    250.03365    76732.593    76732.593     8.621149     8.621149 
    5000   -2090.0365   -2090.0365   -2155.2527   -2155.2527    252.39338    252.39338    76883.778    76883.778   -133.75085   -133.75085 
Loop time of 110.054 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.785 ns/day, 30.570 hours/ns, 9.086 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    | 109.32     | 109.32     | 109.32     |   0.0 | 99.33
Neigh   | 0.17853    | 0.17853    | 0.17853    |   0.0 |  0.16
Comm    | 0.089158   | 0.089158   | 0.089158   |   0.0 |  0.08
Output  | 0.00016424 | 0.00016424 | 0.00016424 |   0.0 |  0.00
Modify  | 0.40707    | 0.40707    | 0.40707    |   0.0 |  0.37
Other   |            | 0.05849    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2880.00 ave        2880 max        2880 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:      62518.0 ave       62518 max       62518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62518
Ave neighs/atom = 31.259000
Neighbor list builds = 12
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 = 252.097065193239, Press = -79.9181505919714
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   -2090.0365   -2090.0365   -2155.2527   -2155.2527    252.39338    252.39338    76883.778    76883.778   -133.75085   -133.75085 
    6000   -2091.4631   -2091.4631   -2157.5091   -2157.5091    255.60476    255.60476    76442.764    76442.764    256.82924    256.82924 
Loop time of 109.637 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.788 ns/day, 30.455 hours/ns, 9.121 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    | 108.87     | 108.87     | 108.87     |   0.0 | 99.30
Neigh   | 0.17877    | 0.17877    | 0.17877    |   0.0 |  0.16
Comm    | 0.090374   | 0.090374   | 0.090374   |   0.0 |  0.08
Output  | 0.00021193 | 0.00021193 | 0.00021193 |   0.0 |  0.00
Modify  | 0.43551    | 0.43551    | 0.43551    |   0.0 |  0.40
Other   |            | 0.05979    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2902.00 ave        2902 max        2902 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:      62918.0 ave       62918 max       62918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62918
Ave neighs/atom = 31.459000
Neighbor list builds = 12
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 = 252.606960305817, Press = -8.63613127301441
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   -2091.4631   -2091.4631   -2157.5091   -2157.5091    255.60476    255.60476    76442.764    76442.764    256.82924    256.82924 
    7000   -2090.2771   -2090.2771   -2156.3728   -2156.3728    255.79724    255.79724    77071.499    77071.499   -410.03172   -410.03172 
Loop time of 110.037 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.785 ns/day, 30.566 hours/ns, 9.088 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    | 109.28     | 109.28     | 109.28     |   0.0 | 99.31
Neigh   | 0.17917    | 0.17917    | 0.17917    |   0.0 |  0.16
Comm    | 0.089297   | 0.089297   | 0.089297   |   0.0 |  0.08
Output  | 0.00015434 | 0.00015434 | 0.00015434 |   0.0 |  0.00
Modify  | 0.42811    | 0.42811    | 0.42811    |   0.0 |  0.39
Other   |            | 0.0591     |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2881.00 ave        2881 max        2881 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:      61952.0 ave       61952 max       61952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61952
Ave neighs/atom = 30.976000
Neighbor list builds = 12
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 = 252.695223580037, Press = -16.1211779390054
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   -2090.2771   -2090.2771   -2156.3728   -2156.3728    255.79724    255.79724    77071.499    77071.499   -410.03172   -410.03172 
    8000   -2088.4589   -2088.4589   -2153.6659   -2153.6659    252.35803    252.35803    76871.358    76871.358     62.83069     62.83069 
Loop time of 104.994 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.823 ns/day, 29.165 hours/ns, 9.524 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    | 104.27     | 104.27     | 104.27     |   0.0 | 99.31
Neigh   | 0.1749     | 0.1749     | 0.1749     |   0.0 |  0.17
Comm    | 0.08715    | 0.08715    | 0.08715    |   0.0 |  0.08
Output  | 0.00015396 | 0.00015396 | 0.00015396 |   0.0 |  0.00
Modify  | 0.40414    | 0.40414    | 0.40414    |   0.0 |  0.38
Other   |            | 0.0576     |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2895.00 ave        2895 max        2895 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 = 12
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 = 252.586235230256, Press = 1.84008808390517
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   -2088.4589   -2088.4589   -2153.6659   -2153.6659    252.35803    252.35803    76871.358    76871.358     62.83069     62.83069 
    9000   -2090.9839   -2090.9839   -2156.7846   -2156.7846    254.65576    254.65576    76561.131    76561.131    177.34429    177.34429 
Loop time of 95.8142 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.902 ns/day, 26.615 hours/ns, 10.437 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    | 95.166     | 95.166     | 95.166     |   0.0 | 99.32
Neigh   | 0.16554    | 0.16554    | 0.16554    |   0.0 |  0.17
Comm    | 0.078914   | 0.078914   | 0.078914   |   0.0 |  0.08
Output  | 0.00015638 | 0.00015638 | 0.00015638 |   0.0 |  0.00
Modify  | 0.35013    | 0.35013    | 0.35013    |   0.0 |  0.37
Other   |            | 0.05384    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2880.00 ave        2880 max        2880 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:      62870.0 ave       62870 max       62870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62870
Ave neighs/atom = 31.435000
Neighbor list builds = 12
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 = 252.474279271227, Press = -1.1448609357623
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   -2090.9839   -2090.9839   -2156.7846   -2156.7846    254.65576    254.65576    76561.131    76561.131    177.34429    177.34429 
   10000   -2091.1025   -2091.1025   -2155.4673   -2155.4673    249.09813    249.09813    76770.747    76770.747    -81.59001    -81.59001 
Loop time of 95.7027 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.903 ns/day, 26.584 hours/ns, 10.449 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    | 95.069     | 95.069     | 95.069     |   0.0 | 99.34
Neigh   | 0.15203    | 0.15203    | 0.15203    |   0.0 |  0.16
Comm    | 0.078322   | 0.078322   | 0.078322   |   0.0 |  0.08
Output  | 0.00015317 | 0.00015317 | 0.00015317 |   0.0 |  0.00
Modify  | 0.34906    | 0.34906    | 0.34906    |   0.0 |  0.36
Other   |            | 0.05405    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2884.00 ave        2884 max        2884 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:      62572.0 ave       62572 max       62572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62572
Ave neighs/atom = 31.286000
Neighbor list builds = 11
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 = 252.339126408344, Press = -3.27499840632134
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   -2091.1025   -2091.1025   -2155.4673   -2155.4673    249.09813    249.09813    76770.747    76770.747    -81.59001    -81.59001 
   11000   -2087.3335   -2087.3335   -2153.5781   -2153.5781    256.37349    256.37349    76927.132    76927.132   -178.70415   -178.70415 
Loop time of 95.9907 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.900 ns/day, 26.664 hours/ns, 10.418 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    | 95.342     | 95.342     | 95.342     |   0.0 | 99.32
Neigh   | 0.1659     | 0.1659     | 0.1659     |   0.0 |  0.17
Comm    | 0.078924   | 0.078924   | 0.078924   |   0.0 |  0.08
Output  | 0.00018732 | 0.00018732 | 0.00018732 |   0.0 |  0.00
Modify  | 0.35005    | 0.35005    | 0.35005    |   0.0 |  0.36
Other   |            | 0.05379    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2873.00 ave        2873 max        2873 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:      62440.0 ave       62440 max       62440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62440
Ave neighs/atom = 31.220000
Neighbor list builds = 12
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 = 252.504047243545, Press = -0.983172080650373
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   -2087.3335   -2087.3335   -2153.5781   -2153.5781    256.37349    256.37349    76927.132    76927.132   -178.70415   -178.70415 
   12000    -2090.738    -2090.738   -2155.5001   -2155.5001    250.63604    250.63604    76739.224    76739.224    29.855674    29.855674 
Loop time of 95.7111 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.903 ns/day, 26.586 hours/ns, 10.448 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    | 95.063     | 95.063     | 95.063     |   0.0 | 99.32
Neigh   | 0.16587    | 0.16587    | 0.16587    |   0.0 |  0.17
Comm    | 0.078922   | 0.078922   | 0.078922   |   0.0 |  0.08
Output  | 0.00015412 | 0.00015412 | 0.00015412 |   0.0 |  0.00
Modify  | 0.34906    | 0.34906    | 0.34906    |   0.0 |  0.36
Other   |            | 0.0537     |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2891.00 ave        2891 max        2891 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:      62530.0 ave       62530 max       62530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62530
Ave neighs/atom = 31.265000
Neighbor list builds = 12
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 = 252.70374315876, Press = -2.00466473039047
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    -2090.738    -2090.738   -2155.5001   -2155.5001    250.63604    250.63604    76739.224    76739.224    29.855674    29.855674 
   13000   -2089.4871   -2089.4871   -2154.9031   -2154.9031    253.16699    253.16699     76781.58     76781.58   -113.52474   -113.52474 
Loop time of 95.6119 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.904 ns/day, 26.559 hours/ns, 10.459 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    | 94.978     | 94.978     | 94.978     |   0.0 | 99.34
Neigh   | 0.15147    | 0.15147    | 0.15147    |   0.0 |  0.16
Comm    | 0.078441   | 0.078441   | 0.078441   |   0.0 |  0.08
Output  | 0.00015307 | 0.00015307 | 0.00015307 |   0.0 |  0.00
Modify  | 0.34965    | 0.34965    | 0.34965    |   0.0 |  0.37
Other   |            | 0.05402    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2900.00 ave        2900 max        2900 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:      62662.0 ave       62662 max       62662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62662
Ave neighs/atom = 31.331000
Neighbor list builds = 11
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 = 252.688201465621, Press = -1.72541702320006
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   -2089.4871   -2089.4871   -2154.9031   -2154.9031    253.16699    253.16699     76781.58     76781.58   -113.52474   -113.52474 
   14000   -2088.9672   -2088.9672   -2154.5977   -2154.5977    253.99687    253.99687    76742.915    76742.915    29.864722    29.864722 
Loop time of 95.5487 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.904 ns/day, 26.541 hours/ns, 10.466 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    | 94.915     | 94.915     | 94.915     |   0.0 | 99.34
Neigh   | 0.15189    | 0.15189    | 0.15189    |   0.0 |  0.16
Comm    | 0.078571   | 0.078571   | 0.078571   |   0.0 |  0.08
Output  | 0.00015288 | 0.00015288 | 0.00015288 |   0.0 |  0.00
Modify  | 0.34906    | 0.34906    | 0.34906    |   0.0 |  0.37
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:        2892.00 ave        2892 max        2892 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:      62474.0 ave       62474 max       62474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62474
Ave neighs/atom = 31.237000
Neighbor list builds = 11
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 = 252.803999606099, Press = -1.91717721592774
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   -2088.9672   -2088.9672   -2154.5977   -2154.5977    253.99687    253.99687    76742.915    76742.915    29.864722    29.864722 
   15000   -2090.7599   -2090.7599   -2155.3943   -2155.3943    250.14183    250.14183    76781.476    76781.476   -16.501887   -16.501887 
Loop time of 95.7384 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.902 ns/day, 26.594 hours/ns, 10.445 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    | 95.09      | 95.09      | 95.09      |   0.0 | 99.32
Neigh   | 0.16585    | 0.16585    | 0.16585    |   0.0 |  0.17
Comm    | 0.079248   | 0.079248   | 0.079248   |   0.0 |  0.08
Output  | 0.00042619 | 0.00042619 | 0.00042619 |   0.0 |  0.00
Modify  | 0.34865    | 0.34865    | 0.34865    |   0.0 |  0.36
Other   |            | 0.05399    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2878.00 ave        2878 max        2878 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:      62510.0 ave       62510 max       62510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62510
Ave neighs/atom = 31.255000
Neighbor list builds = 12
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 = 252.925311386175, Press = -1.04379985516776
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   -2090.7599   -2090.7599   -2155.3943   -2155.3943    250.14183    250.14183    76781.476    76781.476   -16.501887   -16.501887 
   16000   -2088.4408   -2088.4408   -2154.1148   -2154.1148    254.16513    254.16513    76732.822    76732.822    129.72355    129.72355 
Loop time of 95.5426 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.904 ns/day, 26.540 hours/ns, 10.467 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    | 94.91      | 94.91      | 94.91      |   0.0 | 99.34
Neigh   | 0.15114    | 0.15114    | 0.15114    |   0.0 |  0.16
Comm    | 0.078732   | 0.078732   | 0.078732   |   0.0 |  0.08
Output  | 0.00015387 | 0.00015387 | 0.00015387 |   0.0 |  0.00
Modify  | 0.34906    | 0.34906    | 0.34906    |   0.0 |  0.37
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:        2873.00 ave        2873 max        2873 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:      62680.0 ave       62680 max       62680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62680
Ave neighs/atom = 31.340000
Neighbor list builds = 11
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 = 252.826583000049, Press = -2.44531685267877
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   -2088.4408   -2088.4408   -2154.1148   -2154.1148    254.16513    254.16513    76732.822    76732.822    129.72355    129.72355 
   17000   -2089.8906   -2089.8906   -2155.3622   -2155.3622    253.38179    253.38179    76961.899    76961.899   -158.10733   -158.10733 
Loop time of 95.4367 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.905 ns/day, 26.510 hours/ns, 10.478 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    | 94.79      | 94.79      | 94.79      |   0.0 | 99.32
Neigh   | 0.16523    | 0.16523    | 0.16523    |   0.0 |  0.17
Comm    | 0.078622   | 0.078622   | 0.078622   |   0.0 |  0.08
Output  | 0.00015393 | 0.00015393 | 0.00015393 |   0.0 |  0.00
Modify  | 0.34879    | 0.34879    | 0.34879    |   0.0 |  0.37
Other   |            | 0.05375    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2873.00 ave        2873 max        2873 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:      62590.0 ave       62590 max       62590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62590
Ave neighs/atom = 31.295000
Neighbor list builds = 12
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 = 252.857899150285, Press = -0.61532259674229
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   -2089.8906   -2089.8906   -2155.3622   -2155.3622    253.38179    253.38179    76961.899    76961.899   -158.10733   -158.10733 
   18000   -2086.2864   -2086.2864   -2153.1769   -2153.1769     258.8732     258.8732    76662.999    76662.999    287.00819    287.00819 
Loop time of 95.4172 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.905 ns/day, 26.505 hours/ns, 10.480 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    | 94.772     | 94.772     | 94.772     |   0.0 | 99.32
Neigh   | 0.1652     | 0.1652     | 0.1652     |   0.0 |  0.17
Comm    | 0.078467   | 0.078467   | 0.078467   |   0.0 |  0.08
Output  | 0.00018612 | 0.00018612 | 0.00018612 |   0.0 |  0.00
Modify  | 0.348      | 0.348      | 0.348      |   0.0 |  0.36
Other   |            | 0.05325    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2891.00 ave        2891 max        2891 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:      62640.0 ave       62640 max       62640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62640
Ave neighs/atom = 31.320000
Neighbor list builds = 12
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 = 253.127658180367, Press = -0.438412092896876
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   -2086.2864   -2086.2864   -2153.1769   -2153.1769     258.8732     258.8732    76662.999    76662.999    287.00819    287.00819 
   19000   -2090.7312   -2090.7312    -2158.369    -2158.369    261.76526    261.76526    76577.841    76577.841   0.35699285   0.35699285 
Loop time of 95.4603 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.905 ns/day, 26.517 hours/ns, 10.476 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    | 94.828     | 94.828     | 94.828     |   0.0 | 99.34
Neigh   | 0.15138    | 0.15138    | 0.15138    |   0.0 |  0.16
Comm    | 0.078732   | 0.078732   | 0.078732   |   0.0 |  0.08
Output  | 0.00015319 | 0.00015319 | 0.00015319 |   0.0 |  0.00
Modify  | 0.34777    | 0.34777    | 0.34777    |   0.0 |  0.36
Other   |            | 0.05402    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2913.00 ave        2913 max        2913 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:      62448.0 ave       62448 max       62448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62448
Ave neighs/atom = 31.224000
Neighbor list builds = 11
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 = 253.206868064198, Press = -1.22725290025692
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   -2090.7312   -2090.7312    -2158.369    -2158.369    261.76526    261.76526    76577.841    76577.841   0.35699285   0.35699285 
   20000   -2089.1025   -2089.1025   -2154.7161   -2154.7161    253.93135    253.93135    77116.522    77116.522   -285.36832   -285.36832 
Loop time of 95.4915 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.905 ns/day, 26.525 hours/ns, 10.472 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    | 94.846     | 94.846     | 94.846     |   0.0 | 99.32
Neigh   | 0.16489    | 0.16489    | 0.16489    |   0.0 |  0.17
Comm    | 0.079066   | 0.079066   | 0.079066   |   0.0 |  0.08
Output  | 0.00015578 | 0.00015578 | 0.00015578 |   0.0 |  0.00
Modify  | 0.34784    | 0.34784    | 0.34784    |   0.0 |  0.36
Other   |            | 0.05382    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2879.00 ave        2879 max        2879 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:      62256.0 ave       62256 max       62256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62256
Ave neighs/atom = 31.128000
Neighbor list builds = 12
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 = 253.300130376512, Press = -1.10974448666456
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   -2089.1025   -2089.1025   -2154.7161   -2154.7161    253.93135    253.93135    77116.522    77116.522   -285.36832   -285.36832 
   21000   -2090.5746   -2090.5746   -2154.9961   -2154.9961    249.31777    249.31777    76563.093    76563.093     242.5626     242.5626 
Loop time of 95.619 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.904 ns/day, 26.561 hours/ns, 10.458 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    | 94.972     | 94.972     | 94.972     |   0.0 | 99.32
Neigh   | 0.16549    | 0.16549    | 0.16549    |   0.0 |  0.17
Comm    | 0.079265   | 0.079265   | 0.079265   |   0.0 |  0.08
Output  | 0.00015145 | 0.00015145 | 0.00015145 |   0.0 |  0.00
Modify  | 0.34837    | 0.34837    | 0.34837    |   0.0 |  0.36
Other   |            | 0.05376    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2908.00 ave        2908 max        2908 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:      62812.0 ave       62812 max       62812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62812
Ave neighs/atom = 31.406000
Neighbor list builds = 12
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 = 253.257668126324, Press = -0.253742862526286
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) = 3.326 | 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 
   21000   -2090.5746   -2090.5746   -2154.9961   -2154.9961    249.31777    249.31777    76563.093    76563.093     242.5626     242.5626 
   22000   -2092.0455   -2092.0455   -2157.3256   -2157.3256    252.64071    252.64071    76520.911    76520.911    104.05708    104.05708 
Loop time of 95.6292 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.903 ns/day, 26.564 hours/ns, 10.457 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    | 94.984     | 94.984     | 94.984     |   0.0 | 99.33
Neigh   | 0.16514    | 0.16514    | 0.16514    |   0.0 |  0.17
Comm    | 0.078805   | 0.078805   | 0.078805   |   0.0 |  0.08
Output  | 0.00015508 | 0.00015508 | 0.00015508 |   0.0 |  0.00
Modify  | 0.34718    | 0.34718    | 0.34718    |   0.0 |  0.36
Other   |            | 0.05397    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2908.00 ave        2908 max        2908 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:      62348.0 ave       62348 max       62348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62348
Ave neighs/atom = 31.174000
Neighbor list builds = 12
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 = 253.272035599286, Press = -2.07196655088794
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) = 3.326 | 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 
   22000   -2092.0455   -2092.0455   -2157.3256   -2157.3256    252.64071    252.64071    76520.911    76520.911    104.05708    104.05708 
   23000   -2088.1753   -2088.1753   -2154.0077   -2154.0077    254.77799    254.77799     77035.29     77035.29   -370.17191   -370.17191 
Loop time of 95.532 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.904 ns/day, 26.537 hours/ns, 10.468 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    | 94.9       | 94.9       | 94.9       |   0.0 | 99.34
Neigh   | 0.15181    | 0.15181    | 0.15181    |   0.0 |  0.16
Comm    | 0.07789    | 0.07789    | 0.07789    |   0.0 |  0.08
Output  | 0.00015451 | 0.00015451 | 0.00015451 |   0.0 |  0.00
Modify  | 0.34921    | 0.34921    | 0.34921    |   0.0 |  0.37
Other   |            | 0.05322    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2906.00 ave        2906 max        2906 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:      62574.0 ave       62574 max       62574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62574
Ave neighs/atom = 31.287000
Neighbor list builds = 11
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 = 253.203576634184, Press = -0.59651840942918
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) = 3.326 | 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 
   23000   -2088.1753   -2088.1753   -2154.0077   -2154.0077    254.77799    254.77799     77035.29     77035.29   -370.17191   -370.17191 
   24000   -2087.8864   -2087.8864   -2154.7218   -2154.7218    258.66006    258.66006    76722.651    76722.651    125.01665    125.01665 
Loop time of 95.2938 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.907 ns/day, 26.470 hours/ns, 10.494 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    | 94.662     | 94.662     | 94.662     |   0.0 | 99.34
Neigh   | 0.15166    | 0.15166    | 0.15166    |   0.0 |  0.16
Comm    | 0.07732    | 0.07732    | 0.07732    |   0.0 |  0.08
Output  | 0.00015458 | 0.00015458 | 0.00015458 |   0.0 |  0.00
Modify  | 0.34834    | 0.34834    | 0.34834    |   0.0 |  0.37
Other   |            | 0.05427    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2879.00 ave        2879 max        2879 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 = 11
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
76747.7627742931

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0