# 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 4.9497474655508995*${_u_distance}
variable latticeconst_converted equal 4.9497474655508995*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.9497474655509
Lattice spacing in x,y,z = 4.9497475 4.9497475 4.9497475
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 (49.497475 49.497475 49.497475)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (49.497475 49.497475 49.497475)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 207.2*${_u_mass}
variable mass_converted equal 207.2*1

kim_interactions Pb

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

kim interactions Pb
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_LeeShimBaskes_2003_Pb__MO_019208265157_000
pair_coeff * * Pb
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 207.2

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 121268.812771005    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.812771005/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.812771005/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.812771005/(1*1*${_u_distance})
variable      V0_metal equal 121268.812771005/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 121268.812771005*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 121268.812771005 Angstroms^3

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

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

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_019208265157_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8008.4674   -8008.4674        -8160        -8160       293.15       293.15    121268.81    121268.81     1334.677     1334.677 
    1000   -7834.2109   -7834.2109   -7995.9777   -7995.9777    312.94893    312.94893    124266.03    124266.03    486.15971    486.15971 
Loop time of 106.832 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.809 ns/day, 29.676 hours/ns, 9.361 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    | 106.38     | 106.38     | 106.38     |   0.0 | 99.57
Neigh   | 0.057877   | 0.057877   | 0.057877   |   0.0 |  0.05
Comm    | 0.050673   | 0.050673   | 0.050673   |   0.0 |  0.05
Output  | 0.00028055 | 0.00028055 | 0.00028055 |   0.0 |  0.00
Modify  | 0.29961    | 0.29961    | 0.29961    |   0.0 |  0.28
Other   |            | 0.04674    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4927.00 ave        4927 max        4927 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:      218186.0 ave      218186 max      218186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218186
Ave neighs/atom = 54.546500
Neighbor list builds = 3
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.229 | 4.229 | 4.229 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7834.2109   -7834.2109   -7995.9777   -7995.9777    312.94893    312.94893    124266.03    124266.03    486.15971    486.15971 
    2000   -7847.4057   -7847.4057   -7999.0762   -7999.0762    293.41676    293.41676    124430.95    124430.95   -272.61392   -272.61392 
Loop time of 105.318 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.820 ns/day, 29.255 hours/ns, 9.495 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    | 104.87     | 104.87     | 104.87     |   0.0 | 99.58
Neigh   | 0.056609   | 0.056609   | 0.056609   |   0.0 |  0.05
Comm    | 0.047174   | 0.047174   | 0.047174   |   0.0 |  0.04
Output  | 0.00013995 | 0.00013995 | 0.00013995 |   0.0 |  0.00
Modify  | 0.29487    | 0.29487    | 0.29487    |   0.0 |  0.28
Other   |            | 0.04579    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4885.00 ave        4885 max        4885 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:      218194.0 ave      218194 max      218194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218194
Ave neighs/atom = 54.548500
Neighbor list builds = 3
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7847.4057   -7847.4057   -7999.0762   -7999.0762    293.41676    293.41676    124430.95    124430.95   -272.61392   -272.61392 
    3000   -7842.0605   -7842.0605   -7994.7237   -7994.7237    295.33734    295.33734    124462.13    124462.13   -43.842644   -43.842644 
Loop time of 105.113 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.822 ns/day, 29.198 hours/ns, 9.514 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    | 104.67     | 104.67     | 104.67     |   0.0 | 99.58
Neigh   | 0.056667   | 0.056667   | 0.056667   |   0.0 |  0.05
Comm    | 0.047071   | 0.047071   | 0.047071   |   0.0 |  0.04
Output  | 0.00014921 | 0.00014921 | 0.00014921 |   0.0 |  0.00
Modify  | 0.29523    | 0.29523    | 0.29523    |   0.0 |  0.28
Other   |            | 0.04579    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4879.00 ave        4879 max        4879 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:      218208.0 ave      218208 max      218208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218208
Ave neighs/atom = 54.552000
Neighbor list builds = 3
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7842.0605   -7842.0605   -7994.7237   -7994.7237    295.33734    295.33734    124462.13    124462.13   -43.842644   -43.842644 
    4000    -7849.587    -7849.587   -7998.0781   -7998.0781    287.26618    287.26618    124429.88    124429.88   -170.41177   -170.41177 
Loop time of 105.513 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.819 ns/day, 29.309 hours/ns, 9.477 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    | 105.07     | 105.07     | 105.07     |   0.0 | 99.58
Neigh   | 0.056301   | 0.056301   | 0.056301   |   0.0 |  0.05
Comm    | 0.047698   | 0.047698   | 0.047698   |   0.0 |  0.05
Output  | 9.955e-05  | 9.955e-05  | 9.955e-05  |   0.0 |  0.00
Modify  | 0.29314    | 0.29314    | 0.29314    |   0.0 |  0.28
Other   |            | 0.0451     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4846.00 ave        4846 max        4846 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:      218078.0 ave      218078 max      218078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218078
Ave neighs/atom = 54.519500
Neighbor list builds = 3
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -7849.587    -7849.587   -7998.0781   -7998.0781    287.26618    287.26618    124429.88    124429.88   -170.41177   -170.41177 
    5000   -7843.1528   -7843.1528   -7998.9826   -7998.9826    301.46333    301.46333    124416.19    124416.19   -111.11069   -111.11069 
Loop time of 105.128 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.822 ns/day, 29.202 hours/ns, 9.512 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    | 104.68     | 104.68     | 104.68     |   0.0 | 99.58
Neigh   | 0.056712   | 0.056712   | 0.056712   |   0.0 |  0.05
Comm    | 0.047079   | 0.047079   | 0.047079   |   0.0 |  0.04
Output  | 0.00011407 | 0.00011407 | 0.00011407 |   0.0 |  0.00
Modify  | 0.29585    | 0.29585    | 0.29585    |   0.0 |  0.28
Other   |            | 0.04572    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4869.00 ave        4869 max        4869 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:      218140.0 ave      218140 max      218140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218140
Ave neighs/atom = 54.535000
Neighbor list builds = 3
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 = 300.69946894925, Press = 72.8617384834122
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7843.1528   -7843.1528   -7998.9826   -7998.9826    301.46333    301.46333    124416.19    124416.19   -111.11069   -111.11069 
    6000   -7853.5522   -7853.5522   -8004.4609   -8004.4609    291.94319    291.94319    124334.85    124334.85   -225.83008   -225.83008 
Loop time of 105.548 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.819 ns/day, 29.319 hours/ns, 9.474 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    | 105.09     | 105.09     | 105.09     |   0.0 | 99.57
Neigh   | 0.056931   | 0.056931   | 0.056931   |   0.0 |  0.05
Comm    | 0.047718   | 0.047718   | 0.047718   |   0.0 |  0.05
Output  | 0.00010551 | 0.00010551 | 0.00010551 |   0.0 |  0.00
Modify  | 0.30451    | 0.30451    | 0.30451    |   0.0 |  0.29
Other   |            | 0.04464    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4909.00 ave        4909 max        4909 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:      217840.0 ave      217840 max      217840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217840
Ave neighs/atom = 54.460000
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.87234110704, Press = -1.61603788269757
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.229 | 4.229 | 4.229 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7853.5522   -7853.5522   -8004.4609   -8004.4609    291.94319    291.94319    124334.85    124334.85   -225.83008   -225.83008 
    7000   -7851.0608   -7851.0608   -8002.4238   -8002.4238    292.82211    292.82211    124270.83    124270.83    121.84812    121.84812 
Loop time of 104.797 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.824 ns/day, 29.110 hours/ns, 9.542 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    | 104.35     | 104.35     | 104.35     |   0.0 | 99.57
Neigh   | 0.05646    | 0.05646    | 0.05646    |   0.0 |  0.05
Comm    | 0.046329   | 0.046329   | 0.046329   |   0.0 |  0.04
Output  | 0.00010244 | 0.00010244 | 0.00010244 |   0.0 |  0.00
Modify  | 0.30051    | 0.30051    | 0.30051    |   0.0 |  0.29
Other   |            | 0.04359    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4782.00 ave        4782 max        4782 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:      218070.0 ave      218070 max      218070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218070
Ave neighs/atom = 54.517500
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.339432749412, Press = -2.13528093898667
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7851.0608   -7851.0608   -8002.4238   -8002.4238    292.82211    292.82211    124270.83    124270.83    121.84812    121.84812 
    8000   -7850.3042   -7850.3042   -8001.8517   -8001.8517    293.17889    293.17889    124331.95    124331.95   -52.199039   -52.199039 
Loop time of 104.689 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.825 ns/day, 29.080 hours/ns, 9.552 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    | 104.24     | 104.24     | 104.24     |   0.0 | 99.57
Neigh   | 0.056506   | 0.056506   | 0.056506   |   0.0 |  0.05
Comm    | 0.046705   | 0.046705   | 0.046705   |   0.0 |  0.04
Output  | 0.00010758 | 0.00010758 | 0.00010758 |   0.0 |  0.00
Modify  | 0.30001    | 0.30001    | 0.30001    |   0.0 |  0.29
Other   |            | 0.04407    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4847.00 ave        4847 max        4847 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:      217908.0 ave      217908 max      217908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217908
Ave neighs/atom = 54.477000
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.313105478061, Press = 4.70058629581788
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7850.3042   -7850.3042   -8001.8517   -8001.8517    293.17889    293.17889    124331.95    124331.95   -52.199039   -52.199039 
    9000   -7853.3873   -7853.3873   -8003.1638   -8003.1638    289.75265    289.75265    124289.43    124289.43    18.621054    18.621054 
Loop time of 105.087 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.822 ns/day, 29.191 hours/ns, 9.516 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    | 104.64     | 104.64     | 104.64     |   0.0 | 99.57
Neigh   | 0.056239   | 0.056239   | 0.056239   |   0.0 |  0.05
Comm    | 0.047279   | 0.047279   | 0.047279   |   0.0 |  0.04
Output  | 9.6899e-05 | 9.6899e-05 | 9.6899e-05 |   0.0 |  0.00
Modify  | 0.30134    | 0.30134    | 0.30134    |   0.0 |  0.29
Other   |            | 0.04506    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4850.00 ave        4850 max        4850 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:      217902.0 ave      217902 max      217902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217902
Ave neighs/atom = 54.475500
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.22255551213, Press = 2.6799551091897
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7853.3873   -7853.3873   -8003.1638   -8003.1638    289.75265    289.75265    124289.43    124289.43    18.621054    18.621054 
   10000   -7848.5634   -7848.5634   -8000.5827   -8000.5827     294.0916     294.0916    124332.38    124332.38    12.230859    12.230859 
Loop time of 104.655 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.826 ns/day, 29.071 hours/ns, 9.555 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    | 104.2      | 104.2      | 104.2      |   0.0 | 99.57
Neigh   | 0.056414   | 0.056414   | 0.056414   |   0.0 |  0.05
Comm    | 0.046433   | 0.046433   | 0.046433   |   0.0 |  0.04
Output  | 0.0001023  | 0.0001023  | 0.0001023  |   0.0 |  0.00
Modify  | 0.30467    | 0.30467    | 0.30467    |   0.0 |  0.29
Other   |            | 0.0471     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4876.00 ave        4876 max        4876 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:      218098.0 ave      218098 max      218098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218098
Ave neighs/atom = 54.524500
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.055718669208, Press = 3.77695052790992
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7848.5634   -7848.5634   -8000.5827   -8000.5827     294.0916     294.0916    124332.38    124332.38    12.230859    12.230859 
   11000   -7855.0483   -7855.0483   -8003.4837   -8003.4837     287.1583     287.1583    124516.89    124516.89   -876.94622   -876.94622 
Loop time of 105.007 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.823 ns/day, 29.169 hours/ns, 9.523 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    | 104.55     | 104.55     | 104.55     |   0.0 | 99.56
Neigh   | 0.056674   | 0.056674   | 0.056674   |   0.0 |  0.05
Comm    | 0.047748   | 0.047748   | 0.047748   |   0.0 |  0.05
Output  | 0.00010932 | 0.00010932 | 0.00010932 |   0.0 |  0.00
Modify  | 0.3056     | 0.3056     | 0.3056     |   0.0 |  0.29
Other   |            | 0.04775    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4855.00 ave        4855 max        4855 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:      217844.0 ave      217844 max      217844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217844
Ave neighs/atom = 54.461000
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.03315471194, Press = 1.49145888715327
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7855.0483   -7855.0483   -8003.4837   -8003.4837     287.1583     287.1583    124516.89    124516.89   -876.94622   -876.94622 
   12000   -7848.1463   -7848.1463   -7998.8444   -7998.8444    291.53557    291.53557    124364.33    124364.33    14.385976    14.385976 
Loop time of 104.56 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.826 ns/day, 29.045 hours/ns, 9.564 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    | 104.09     | 104.09     | 104.09     |   0.0 | 99.55
Neigh   | 0.07497    | 0.07497    | 0.07497    |   0.0 |  0.07
Comm    | 0.046138   | 0.046138   | 0.046138   |   0.0 |  0.04
Output  | 9.4261e-05 | 9.4261e-05 | 9.4261e-05 |   0.0 |  0.00
Modify  | 0.30502    | 0.30502    | 0.30502    |   0.0 |  0.29
Other   |            | 0.04841    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4846.00 ave        4846 max        4846 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:      217950.0 ave      217950 max      217950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217950
Ave neighs/atom = 54.487500
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.956799651634, Press = -1.07652414913962
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7848.1463   -7848.1463   -7998.8444   -7998.8444    291.53557    291.53557    124364.33    124364.33    14.385976    14.385976 
   13000   -7851.4487   -7851.4487   -8001.7026   -8001.7026    290.67632    290.67632    124213.39    124213.39    402.55999    402.55999 
Loop time of 104.424 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.827 ns/day, 29.007 hours/ns, 9.576 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    | 103.97     | 103.97     | 103.97     |   0.0 | 99.57
Neigh   | 0.05635    | 0.05635    | 0.05635    |   0.0 |  0.05
Comm    | 0.046315   | 0.046315   | 0.046315   |   0.0 |  0.04
Output  | 0.00016405 | 0.00016405 | 0.00016405 |   0.0 |  0.00
Modify  | 0.30105    | 0.30105    | 0.30105    |   0.0 |  0.29
Other   |            | 0.04708    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4922.00 ave        4922 max        4922 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:      218030.0 ave      218030 max      218030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218030
Ave neighs/atom = 54.507500
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.034925489506, Press = 1.31523097614957
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7851.4487   -7851.4487   -8001.7026   -8001.7026    290.67632    290.67632    124213.39    124213.39    402.55999    402.55999 
   14000   -7847.4174   -7847.4174   -8000.7389   -8000.7389    296.61086    296.61086    124470.79    124470.79   -456.19611   -456.19611 
Loop time of 104.184 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.829 ns/day, 28.940 hours/ns, 9.598 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    | 103.72     | 103.72     | 103.72     |   0.0 | 99.55
Neigh   | 0.05557    | 0.05557    | 0.05557    |   0.0 |  0.05
Comm    | 0.047015   | 0.047015   | 0.047015   |   0.0 |  0.05
Output  | 0.00011548 | 0.00011548 | 0.00011548 |   0.0 |  0.00
Modify  | 0.30724    | 0.30724    | 0.30724    |   0.0 |  0.29
Other   |            | 0.05376    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4781.00 ave        4781 max        4781 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:      217762.0 ave      217762 max      217762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217762
Ave neighs/atom = 54.440500
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.925019279242, Press = 0.849007877291305
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7847.4174   -7847.4174   -8000.7389   -8000.7389    296.61086    296.61086    124470.79    124470.79   -456.19611   -456.19611 
   15000   -7849.9025   -7849.9025   -8001.3654   -8001.3654    293.01527    293.01527    124315.61    124315.61    20.266408    20.266408 
Loop time of 103.054 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.838 ns/day, 28.626 hours/ns, 9.704 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    | 102.58     | 102.58     | 102.58     |   0.0 | 99.54
Neigh   | 0.075621   | 0.075621   | 0.075621   |   0.0 |  0.07
Comm    | 0.046179   | 0.046179   | 0.046179   |   0.0 |  0.04
Output  | 0.00022301 | 0.00022301 | 0.00022301 |   0.0 |  0.00
Modify  | 0.29813    | 0.29813    | 0.29813    |   0.0 |  0.29
Other   |            | 0.04931    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4899.00 ave        4899 max        4899 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:      218054.0 ave      218054 max      218054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218054
Ave neighs/atom = 54.513500
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.982750690835, Press = -1.10952239787168
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7849.9025   -7849.9025   -8001.3654   -8001.3654    293.01527    293.01527    124315.61    124315.61    20.266408    20.266408 
   16000   -7844.9406   -7844.9406    -8000.468    -8000.468    300.87813    300.87813     124224.3     124224.3    458.37316    458.37316 
Loop time of 102.716 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.841 ns/day, 28.532 hours/ns, 9.736 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    | 102.25     | 102.25     | 102.25     |   0.0 | 99.55
Neigh   | 0.073881   | 0.073881   | 0.073881   |   0.0 |  0.07
Comm    | 0.045775   | 0.045775   | 0.045775   |   0.0 |  0.04
Output  | 0.00019862 | 0.00019862 | 0.00019862 |   0.0 |  0.00
Modify  | 0.29735    | 0.29735    | 0.29735    |   0.0 |  0.29
Other   |            | 0.04863    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4784.00 ave        4784 max        4784 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:      218124.0 ave      218124 max      218124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218124
Ave neighs/atom = 54.531000
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.035165531734, Press = 0.6455891844296
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7844.9406   -7844.9406    -8000.468    -8000.468    300.87813    300.87813     124224.3     124224.3    458.37316    458.37316 
   17000   -7856.2211   -7856.2211   -8003.5073   -8003.5073     284.9351     284.9351    124247.73    124247.73    108.17295    108.17295 
Loop time of 102.841 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.840 ns/day, 28.567 hours/ns, 9.724 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    | 102.4      | 102.4      | 102.4      |   0.0 | 99.57
Neigh   | 0.055385   | 0.055385   | 0.055385   |   0.0 |  0.05
Comm    | 0.044828   | 0.044828   | 0.044828   |   0.0 |  0.04
Output  | 0.00020764 | 0.00020764 | 0.00020764 |   0.0 |  0.00
Modify  | 0.29282    | 0.29282    | 0.29282    |   0.0 |  0.28
Other   |            | 0.04626    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4877.00 ave        4877 max        4877 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:      217836.0 ave      217836 max      217836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217836
Ave neighs/atom = 54.459000
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.951406083474, Press = 1.59096208048836
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.229 | 4.229 | 4.229 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7856.2211   -7856.2211   -8003.5073   -8003.5073     284.9351     284.9351    124247.73    124247.73    108.17295    108.17295 
   18000   -7850.5558   -7850.5558   -8000.6518   -8000.6518    290.37081    290.37081    124459.98    124459.98    -431.7096    -431.7096 
Loop time of 102.406 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.844 ns/day, 28.446 hours/ns, 9.765 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    | 101.96     | 101.96     | 101.96     |   0.0 | 99.57
Neigh   | 0.05538    | 0.05538    | 0.05538    |   0.0 |  0.05
Comm    | 0.045448   | 0.045448   | 0.045448   |   0.0 |  0.04
Output  | 9.604e-05  | 9.604e-05  | 9.604e-05  |   0.0 |  0.00
Modify  | 0.29399    | 0.29399    | 0.29399    |   0.0 |  0.29
Other   |            | 0.04719    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4799.00 ave        4799 max        4799 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:      218222.0 ave      218222 max      218222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218222
Ave neighs/atom = 54.555500
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.953199398192, Press = 1.31076758378419
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.229 | 4.229 | 4.229 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7850.5558   -7850.5558   -8000.6518   -8000.6518    290.37081    290.37081    124459.98    124459.98    -431.7096    -431.7096 
   19000    -7853.229    -7853.229   -8003.8827   -8003.8827    291.44976    291.44976    124306.97    124306.97   -67.445172   -67.445172 
Loop time of 102.598 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.842 ns/day, 28.500 hours/ns, 9.747 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    | 102.16     | 102.16     | 102.16     |   0.0 | 99.57
Neigh   | 0.055947   | 0.055947   | 0.055947   |   0.0 |  0.05
Comm    | 0.044474   | 0.044474   | 0.044474   |   0.0 |  0.04
Output  | 9.727e-05  | 9.727e-05  | 9.727e-05  |   0.0 |  0.00
Modify  | 0.29352    | 0.29352    | 0.29352    |   0.0 |  0.29
Other   |            | 0.04619    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4773.00 ave        4773 max        4773 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:      217904.0 ave      217904 max      217904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217904
Ave neighs/atom = 54.476000
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.93723306682, Press = -0.395273002158138
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -7853.229    -7853.229   -8003.8827   -8003.8827    291.44976    291.44976    124306.97    124306.97   -67.445172   -67.445172 
   20000   -7844.7995   -7844.7995   -7999.4725   -7999.4725    299.22542    299.22542       124313       124313    220.98272    220.98272 
Loop time of 102.702 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.841 ns/day, 28.528 hours/ns, 9.737 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    | 102.27     | 102.27     | 102.27     |   0.0 | 99.58
Neigh   | 0.055366   | 0.055366   | 0.055366   |   0.0 |  0.05
Comm    | 0.044716   | 0.044716   | 0.044716   |   0.0 |  0.04
Output  | 0.00010433 | 0.00010433 | 0.00010433 |   0.0 |  0.00
Modify  | 0.2902     | 0.2902     | 0.2902     |   0.0 |  0.28
Other   |            | 0.04475    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4888.00 ave        4888 max        4888 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:      217810.0 ave      217810 max      217810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217810
Ave neighs/atom = 54.452500
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.976005525375, Press = 0.279338644275738
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.229 | 4.229 | 4.229 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -7844.7995   -7844.7995   -7999.4725   -7999.4725    299.22542    299.22542       124313       124313    220.98272    220.98272 
   21000     -7852.42     -7852.42   -8002.2661   -8002.2661    289.88759    289.88759    124277.57    124277.57    105.00544    105.00544 
Loop time of 102.329 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.844 ns/day, 28.425 hours/ns, 9.772 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    | 101.89     | 101.89     | 101.89     |   0.0 | 99.57
Neigh   | 0.055142   | 0.055142   | 0.055142   |   0.0 |  0.05
Comm    | 0.045345   | 0.045345   | 0.045345   |   0.0 |  0.04
Output  | 0.00019925 | 0.00019925 | 0.00019925 |   0.0 |  0.00
Modify  | 0.29458    | 0.29458    | 0.29458    |   0.0 |  0.29
Other   |            | 0.04717    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4800.00 ave        4800 max        4800 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:      217914.0 ave      217914 max      217914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217914
Ave neighs/atom = 54.478500
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.057644021955, Press = 1.06873105025547
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000     -7852.42     -7852.42   -8002.2661   -8002.2661    289.88759    289.88759    124277.57    124277.57    105.00544    105.00544 
   22000   -7853.4764   -7853.4764   -8001.3571   -8001.3571     286.0852     286.0852    124482.05    124482.05   -574.59569   -574.59569 
Loop time of 102.514 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.843 ns/day, 28.476 hours/ns, 9.755 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    | 102.08     | 102.08     | 102.08     |   0.0 | 99.58
Neigh   | 0.055261   | 0.055261   | 0.055261   |   0.0 |  0.05
Comm    | 0.044674   | 0.044674   | 0.044674   |   0.0 |  0.04
Output  | 0.00023344 | 0.00023344 | 0.00023344 |   0.0 |  0.00
Modify  | 0.2893     | 0.2893     | 0.2893     |   0.0 |  0.28
Other   |            | 0.04405    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4852.00 ave        4852 max        4852 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:      217928.0 ave      217928 max      217928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217928
Ave neighs/atom = 54.482000
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.066014321042, Press = 0.252990743280143
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -7853.4764   -7853.4764   -8001.3571   -8001.3571     286.0852     286.0852    124482.05    124482.05   -574.59569   -574.59569 
   23000   -7845.5871   -7845.5871   -7996.1397   -7996.1397    291.25419    291.25419    124520.37    124520.37   -345.29198   -345.29198 
Loop time of 102.892 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.840 ns/day, 28.581 hours/ns, 9.719 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    | 102.45     | 102.45     | 102.45     |   0.0 | 99.57
Neigh   | 0.055383   | 0.055383   | 0.055383   |   0.0 |  0.05
Comm    | 0.045825   | 0.045825   | 0.045825   |   0.0 |  0.04
Output  | 9.9795e-05 | 9.9795e-05 | 9.9795e-05 |   0.0 |  0.00
Modify  | 0.29506    | 0.29506    | 0.29506    |   0.0 |  0.29
Other   |            | 0.04625    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4868.00 ave        4868 max        4868 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:      217894.0 ave      217894 max      217894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217894
Ave neighs/atom = 54.473500
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.092602083946, Press = -1.17858101696546
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -7845.5871   -7845.5871   -7996.1397   -7996.1397    291.25419    291.25419    124520.37    124520.37   -345.29198   -345.29198 
   24000   -7848.4546   -7848.4546   -7999.9211   -7999.9211     293.0221     293.0221       124220       124220    495.25508    495.25508 
Loop time of 102.393 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.844 ns/day, 28.443 hours/ns, 9.766 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    | 101.96     | 101.96     | 101.96     |   0.0 | 99.58
Neigh   | 0.055094   | 0.055094   | 0.055094   |   0.0 |  0.05
Comm    | 0.044482   | 0.044482   | 0.044482   |   0.0 |  0.04
Output  | 9.8202e-05 | 9.8202e-05 | 9.8202e-05 |   0.0 |  0.00
Modify  | 0.29044    | 0.29044    | 0.29044    |   0.0 |  0.28
Other   |            | 0.04329    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4819.00 ave        4819 max        4819 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:      218104.0 ave      218104 max      218104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218104
Ave neighs/atom = 54.526000
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
124314.960200322

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0