# 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 4.94974747300148*${_u_distance}
variable latticeconst_converted equal 4.94974747300148*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.94974747300148
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 = 0.004 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_KimLee_2017_MgPb__MO_325675357262_001
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 121268.813318623    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.813318623/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.813318623/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.813318623/(1*1*${_u_distance})
variable      V0_metal equal 121268.813318623/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 121268.813318623*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 121268.813318623 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_325675357262_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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8008.4674   -8008.4674        -8160        -8160       293.15       293.15    121268.81    121268.81    1334.6774    1334.6774 
    1000   -7834.2109   -7834.2109   -7995.9777   -7995.9777    312.94893    312.94893    124266.03    124266.03    486.15973    486.15973 
Loop time of 344.295 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.251 ns/day, 95.638 hours/ns, 2.904 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    | 343.18     | 343.18     | 343.18     |   0.0 | 99.68
Neigh   | 0.14395    | 0.14395    | 0.14395    |   0.0 |  0.04
Comm    | 0.15735    | 0.15735    | 0.15735    |   0.0 |  0.05
Output  | 0.00022497 | 0.00022497 | 0.00022497 |   0.0 |  0.00
Modify  | 0.71486    | 0.71486    | 0.71486    |   0.0 |  0.21
Other   |            | 0.1001     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5835.00 ave        5835 max        5835 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:      281048.0 ave      281048 max      281048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281048
Ave neighs/atom = 70.262000
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7834.2109   -7834.2109   -7995.9777   -7995.9777    312.94893    312.94893    124266.03    124266.03    486.15973    486.15973 
    2000   -7847.4057   -7847.4057   -7999.0762   -7999.0762    293.41676    293.41676    124430.95    124430.95   -272.61391   -272.61391 
Loop time of 313.871 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.275 ns/day, 87.187 hours/ns, 3.186 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    | 312.85     | 312.85     | 312.85     |   0.0 | 99.68
Neigh   | 0.13987    | 0.13987    | 0.13987    |   0.0 |  0.04
Comm    | 0.14605    | 0.14605    | 0.14605    |   0.0 |  0.05
Output  | 0.00020871 | 0.00020871 | 0.00020871 |   0.0 |  0.00
Modify  | 0.63617    | 0.63617    | 0.63617    |   0.0 |  0.20
Other   |            | 0.09648    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      282552.0 ave      282552 max      282552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282552
Ave neighs/atom = 70.638000
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7847.4057   -7847.4057   -7999.0762   -7999.0762    293.41676    293.41676    124430.95    124430.95   -272.61391   -272.61391 
    3000   -7842.0605   -7842.0605   -7994.7237   -7994.7237    295.33734    295.33734    124462.13    124462.13   -43.842641   -43.842641 
Loop time of 313.847 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.275 ns/day, 87.180 hours/ns, 3.186 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    | 312.83     | 312.83     | 312.83     |   0.0 | 99.68
Neigh   | 0.14015    | 0.14015    | 0.14015    |   0.0 |  0.04
Comm    | 0.14564    | 0.14564    | 0.14564    |   0.0 |  0.05
Output  | 0.00021093 | 0.00021093 | 0.00021093 |   0.0 |  0.00
Modify  | 0.63597    | 0.63597    | 0.63597    |   0.0 |  0.20
Other   |            | 0.09678    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5836.00 ave        5836 max        5836 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:      281986.0 ave      281986 max      281986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281986
Ave neighs/atom = 70.496500
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7842.0605   -7842.0605   -7994.7237   -7994.7237    295.33734    295.33734    124462.13    124462.13   -43.842641   -43.842641 
    4000    -7849.587    -7849.587   -7998.0781   -7998.0781    287.26617    287.26617    124429.88    124429.88   -170.41178   -170.41178 
Loop time of 322.774 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.268 ns/day, 89.660 hours/ns, 3.098 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    | 321.72     | 321.72     | 321.72     |   0.0 | 99.67
Neigh   | 0.14037    | 0.14037    | 0.14037    |   0.0 |  0.04
Comm    | 0.15001    | 0.15001    | 0.15001    |   0.0 |  0.05
Output  | 0.0002129  | 0.0002129  | 0.0002129  |   0.0 |  0.00
Modify  | 0.66243    | 0.66243    | 0.66243    |   0.0 |  0.21
Other   |            | 0.09772    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      282672.0 ave      282672 max      282672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282672
Ave neighs/atom = 70.668000
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -7849.587    -7849.587   -7998.0781   -7998.0781    287.26617    287.26617    124429.88    124429.88   -170.41178   -170.41178 
    5000   -7843.1528   -7843.1528   -7998.9826   -7998.9826    301.46333    301.46333    124416.19    124416.19   -111.11053   -111.11053 
Loop time of 313.643 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.275 ns/day, 87.123 hours/ns, 3.188 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    | 312.62     | 312.62     | 312.62     |   0.0 | 99.67
Neigh   | 0.13976    | 0.13976    | 0.13976    |   0.0 |  0.04
Comm    | 0.14768    | 0.14768    | 0.14768    |   0.0 |  0.05
Output  | 0.00017442 | 0.00017442 | 0.00017442 |   0.0 |  0.00
Modify  | 0.64087    | 0.64087    | 0.64087    |   0.0 |  0.20
Other   |            | 0.09552    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5840.00 ave        5840 max        5840 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      281832.0 ave      281832 max      281832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281832
Ave neighs/atom = 70.458000
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 = 300.699468964984, Press = 72.8617343701697
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7843.1528   -7843.1528   -7998.9826   -7998.9826    301.46333    301.46333    124416.19    124416.19   -111.11053   -111.11053 
    6000   -7853.5522   -7853.5522   -8004.4609   -8004.4609    291.94319    291.94319    124334.85    124334.85   -225.83003   -225.83003 
Loop time of 329.696 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.262 ns/day, 91.582 hours/ns, 3.033 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    | 328.6      | 328.6      | 328.6      |   0.0 | 99.67
Neigh   | 0.1454     | 0.1454     | 0.1454     |   0.0 |  0.04
Comm    | 0.15355    | 0.15355    | 0.15355    |   0.0 |  0.05
Output  | 0.00017623 | 0.00017623 | 0.00017623 |   0.0 |  0.00
Modify  | 0.70138    | 0.70138    | 0.70138    |   0.0 |  0.21
Other   |            | 0.09742    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5840.00 ave        5840 max        5840 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      282680.0 ave      282680 max      282680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282680
Ave neighs/atom = 70.670000
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 = 293.872341138422, Press = -1.61603631550193
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7853.5522   -7853.5522   -8004.4609   -8004.4609    291.94319    291.94319    124334.85    124334.85   -225.83003   -225.83003 
    7000   -7851.0608   -7851.0608   -8002.4238   -8002.4238    292.82211    292.82211    124270.83    124270.83    121.84823    121.84823 
Loop time of 329.153 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.262 ns/day, 91.431 hours/ns, 3.038 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    | 328.04     | 328.04     | 328.04     |   0.0 | 99.66
Neigh   | 0.14699    | 0.14699    | 0.14699    |   0.0 |  0.04
Comm    | 0.15485    | 0.15485    | 0.15485    |   0.0 |  0.05
Output  | 0.00023295 | 0.00023295 | 0.00023295 |   0.0 |  0.00
Modify  | 0.71035    | 0.71035    | 0.71035    |   0.0 |  0.22
Other   |            | 0.09682    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5836.00 ave        5836 max        5836 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:      282390.0 ave      282390 max      282390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282390
Ave neighs/atom = 70.597500
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 = 293.339432730336, Press = -2.13528238084252
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7851.0608   -7851.0608   -8002.4238   -8002.4238    292.82211    292.82211    124270.83    124270.83    121.84823    121.84823 
    8000   -7850.3042   -7850.3042   -8001.8516   -8001.8516    293.17889    293.17889    124331.95    124331.95   -52.199053   -52.199053 
Loop time of 355.212 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.243 ns/day, 98.670 hours/ns, 2.815 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    | 353.99     | 353.99     | 353.99     |   0.0 | 99.66
Neigh   | 0.14895    | 0.14895    | 0.14895    |   0.0 |  0.04
Comm    | 0.16469    | 0.16469    | 0.16469    |   0.0 |  0.05
Output  | 0.00022587 | 0.00022587 | 0.00022587 |   0.0 |  0.00
Modify  | 0.80012    | 0.80012    | 0.80012    |   0.0 |  0.23
Other   |            | 0.1052     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5834.00 ave        5834 max        5834 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:      282704.0 ave      282704 max      282704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282704
Ave neighs/atom = 70.676000
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 = 293.313105477408, Press = 4.70058764829627
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7850.3042   -7850.3042   -8001.8516   -8001.8516    293.17889    293.17889    124331.95    124331.95   -52.199053   -52.199053 
    9000   -7853.3873   -7853.3873   -8003.1638   -8003.1638    289.75265    289.75265    124289.43    124289.43    18.621125    18.621125 
Loop time of 368.961 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.234 ns/day, 102.489 hours/ns, 2.710 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    | 367.7      | 367.7      | 367.7      |   0.0 | 99.66
Neigh   | 0.15322    | 0.15322    | 0.15322    |   0.0 |  0.04
Comm    | 0.16895    | 0.16895    | 0.16895    |   0.0 |  0.05
Output  | 0.00027163 | 0.00027163 | 0.00027163 |   0.0 |  0.00
Modify  | 0.8364     | 0.8364     | 0.8364     |   0.0 |  0.23
Other   |            | 0.1065     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5839.00 ave        5839 max        5839 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      282518.0 ave      282518 max      282518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282518
Ave neighs/atom = 70.629500
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 = 293.222555440975, Press = 2.67995510431534
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7853.3873   -7853.3873   -8003.1638   -8003.1638    289.75265    289.75265    124289.43    124289.43    18.621125    18.621125 
   10000   -7848.5634   -7848.5634   -8000.5827   -8000.5827    294.09159    294.09159    124332.38    124332.38    12.231141    12.231141 
Loop time of 368.792 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.234 ns/day, 102.442 hours/ns, 2.712 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    | 367.54     | 367.54     | 367.54     |   0.0 | 99.66
Neigh   | 0.15364    | 0.15364    | 0.15364    |   0.0 |  0.04
Comm    | 0.16868    | 0.16868    | 0.16868    |   0.0 |  0.05
Output  | 0.00017717 | 0.00017717 | 0.00017717 |   0.0 |  0.00
Modify  | 0.82584    | 0.82584    | 0.82584    |   0.0 |  0.22
Other   |            | 0.1072     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5837.00 ave        5837 max        5837 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:      281328.0 ave      281328 max      281328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281328
Ave neighs/atom = 70.332000
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 = 293.055718561272, Press = 3.77695441616167
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7848.5634   -7848.5634   -8000.5827   -8000.5827    294.09159    294.09159    124332.38    124332.38    12.231141    12.231141 
   11000   -7855.0483   -7855.0483   -8003.4837   -8003.4837     287.1583     287.1583    124516.89    124516.89   -876.94622   -876.94622 
Loop time of 369.4 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.234 ns/day, 102.611 hours/ns, 2.707 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    | 368.13     | 368.13     | 368.13     |   0.0 | 99.66
Neigh   | 0.15248    | 0.15248    | 0.15248    |   0.0 |  0.04
Comm    | 0.16935    | 0.16935    | 0.16935    |   0.0 |  0.05
Output  | 0.00017671 | 0.00017671 | 0.00017671 |   0.0 |  0.00
Modify  | 0.83933    | 0.83933    | 0.83933    |   0.0 |  0.23
Other   |            | 0.1076     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      281852.0 ave      281852 max      281852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281852
Ave neighs/atom = 70.463000
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 = 293.033154497244, Press = 1.49145975511168
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -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    291.53558    291.53558    124364.33    124364.33    14.386155    14.386155 
Loop time of 336.489 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.257 ns/day, 93.469 hours/ns, 2.972 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    | 335.29     | 335.29     | 335.29     |   0.0 | 99.64
Neigh   | 0.19968    | 0.19968    | 0.19968    |   0.0 |  0.06
Comm    | 0.15913    | 0.15913    | 0.15913    |   0.0 |  0.05
Output  | 0.00022118 | 0.00022118 | 0.00022118 |   0.0 |  0.00
Modify  | 0.73624    | 0.73624    | 0.73624    |   0.0 |  0.22
Other   |            | 0.1008     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      282130.0 ave      282130 max      282130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282130
Ave neighs/atom = 70.532500
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 = 292.95679931087, Press = -1.07652167829067
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7848.1463   -7848.1463   -7998.8444   -7998.8444    291.53558    291.53558    124364.33    124364.33    14.386155    14.386155 
   13000   -7851.4487   -7851.4487   -8001.7026   -8001.7026    290.67632    290.67632    124213.39    124213.39    402.55972    402.55972 
Loop time of 366.047 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.236 ns/day, 101.680 hours/ns, 2.732 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    | 364.81     | 364.81     | 364.81     |   0.0 | 99.66
Neigh   | 0.15257    | 0.15257    | 0.15257    |   0.0 |  0.04
Comm    | 0.16731    | 0.16731    | 0.16731    |   0.0 |  0.05
Output  | 0.00022987 | 0.00022987 | 0.00022987 |   0.0 |  0.00
Modify  | 0.8164     | 0.8164     | 0.8164     |   0.0 |  0.22
Other   |            | 0.1053     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5837.00 ave        5837 max        5837 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:      281732.0 ave      281732 max      281732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281732
Ave neighs/atom = 70.433000
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 = 293.034925540279, Press = 1.31523167051771
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7851.4487   -7851.4487   -8001.7026   -8001.7026    290.67632    290.67632    124213.39    124213.39    402.55972    402.55972 
   14000   -7847.4174   -7847.4174   -8000.7389   -8000.7389    296.61086    296.61086    124470.79    124470.79   -456.19616   -456.19616 
Loop time of 369.105 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.234 ns/day, 102.529 hours/ns, 2.709 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    | 367.84     | 367.84     | 367.84     |   0.0 | 99.66
Neigh   | 0.15351    | 0.15351    | 0.15351    |   0.0 |  0.04
Comm    | 0.16932    | 0.16932    | 0.16932    |   0.0 |  0.05
Output  | 0.0002441  | 0.0002441  | 0.0002441  |   0.0 |  0.00
Modify  | 0.83133    | 0.83133    | 0.83133    |   0.0 |  0.23
Other   |            | 0.1072     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5836.00 ave        5836 max        5836 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:      282036.0 ave      282036 max      282036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282036
Ave neighs/atom = 70.509000
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 = 292.925019240569, Press = 0.849007634531403
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7847.4174   -7847.4174   -8000.7389   -8000.7389    296.61086    296.61086    124470.79    124470.79   -456.19616   -456.19616 
   15000   -7849.9025   -7849.9025   -8001.3655   -8001.3655    293.01529    293.01529    124315.61    124315.61    20.267048    20.267048 
Loop time of 369.216 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.234 ns/day, 102.560 hours/ns, 2.708 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    | 367.91     | 367.91     | 367.91     |   0.0 | 99.65
Neigh   | 0.20505    | 0.20505    | 0.20505    |   0.0 |  0.06
Comm    | 0.16926    | 0.16926    | 0.16926    |   0.0 |  0.05
Output  | 0.00024436 | 0.00024436 | 0.00024436 |   0.0 |  0.00
Modify  | 0.82599    | 0.82599    | 0.82599    |   0.0 |  0.22
Other   |            | 0.1064     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      281790.0 ave      281790 max      281790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281790
Ave neighs/atom = 70.447500
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 = 292.982750767312, Press = -1.1095185951702
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7849.9025   -7849.9025   -8001.3655   -8001.3655    293.01529    293.01529    124315.61    124315.61    20.267048    20.267048 
   16000   -7844.9406   -7844.9406   -8000.4679   -8000.4679    300.87815    300.87815     124224.3     124224.3    458.37194    458.37194 
Loop time of 368.457 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.234 ns/day, 102.349 hours/ns, 2.714 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    | 367.14     | 367.14     | 367.14     |   0.0 | 99.64
Neigh   | 0.20458    | 0.20458    | 0.20458    |   0.0 |  0.06
Comm    | 0.17017    | 0.17017    | 0.17017    |   0.0 |  0.05
Output  | 0.00026732 | 0.00026732 | 0.00026732 |   0.0 |  0.00
Modify  | 0.83613    | 0.83613    | 0.83613    |   0.0 |  0.23
Other   |            | 0.1079     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5833.00 ave        5833 max        5833 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:      282592.0 ave      282592 max      282592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282592
Ave neighs/atom = 70.648000
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 = 293.035166039795, Press = 0.645586944048605
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7844.9406   -7844.9406   -8000.4679   -8000.4679    300.87815    300.87815     124224.3     124224.3    458.37194    458.37194 
   17000   -7856.2211   -7856.2211   -8003.5073   -8003.5073    284.93508    284.93508    124247.73    124247.73    108.17382    108.17382 
Loop time of 356.301 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.242 ns/day, 98.972 hours/ns, 2.807 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    | 355.08     | 355.08     | 355.08     |   0.0 | 99.66
Neigh   | 0.15358    | 0.15358    | 0.15358    |   0.0 |  0.04
Comm    | 0.1663     | 0.1663     | 0.1663     |   0.0 |  0.05
Output  | 0.00017611 | 0.00017611 | 0.00017611 |   0.0 |  0.00
Modify  | 0.79476    | 0.79476    | 0.79476    |   0.0 |  0.22
Other   |            | 0.1043     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      283240.0 ave      283240 max      283240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283240
Ave neighs/atom = 70.810000
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 = 292.951406793893, Press = 1.59095391550486
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7856.2211   -7856.2211   -8003.5073   -8003.5073    284.93508    284.93508    124247.73    124247.73    108.17382    108.17382 
   18000   -7850.5558   -7850.5558   -8000.6517   -8000.6517    290.37083    290.37083    124459.98    124459.98   -431.70401   -431.70401 
Loop time of 354.193 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.244 ns/day, 98.387 hours/ns, 2.823 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    | 352.98     | 352.98     | 352.98     |   0.0 | 99.66
Neigh   | 0.15247    | 0.15247    | 0.15247    |   0.0 |  0.04
Comm    | 0.16354    | 0.16354    | 0.16354    |   0.0 |  0.05
Output  | 0.00017777 | 0.00017777 | 0.00017777 |   0.0 |  0.00
Modify  | 0.78884    | 0.78884    | 0.78884    |   0.0 |  0.22
Other   |            | 0.1047     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      282014.0 ave      282014 max      282014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282014
Ave neighs/atom = 70.503500
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 = 292.953199011922, Press = 1.31076242109163
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7850.5558   -7850.5558   -8000.6517   -8000.6517    290.37083    290.37083    124459.98    124459.98   -431.70401   -431.70401 
   19000   -7853.2288   -7853.2288   -8003.8825   -8003.8825    291.44983    291.44983    124306.98    124306.98   -67.446388   -67.446388 
Loop time of 337.597 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.256 ns/day, 93.777 hours/ns, 2.962 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    | 336.46     | 336.46     | 336.46     |   0.0 | 99.66
Neigh   | 0.14364    | 0.14364    | 0.14364    |   0.0 |  0.04
Comm    | 0.15685    | 0.15685    | 0.15685    |   0.0 |  0.05
Output  | 0.00018255 | 0.00018255 | 0.00018255 |   0.0 |  0.00
Modify  | 0.73519    | 0.73519    | 0.73519    |   0.0 |  0.22
Other   |            | 0.1015     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      283030.0 ave      283030 max      283030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283030
Ave neighs/atom = 70.757500
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 = 292.937235462235, Press = -0.395260967339555
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -7853.2288   -7853.2288   -8003.8825   -8003.8825    291.44983    291.44983    124306.98    124306.98   -67.446388   -67.446388 
   20000   -7844.7996   -7844.7996   -7999.4726   -7999.4726     299.2254     299.2254       124313       124313     220.9829     220.9829 
Loop time of 349.485 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.247 ns/day, 97.079 hours/ns, 2.861 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    | 348.3      | 348.3      | 348.3      |   0.0 | 99.66
Neigh   | 0.14936    | 0.14936    | 0.14936    |   0.0 |  0.04
Comm    | 0.15804    | 0.15804    | 0.15804    |   0.0 |  0.05
Output  | 0.00018098 | 0.00018098 | 0.00018098 |   0.0 |  0.00
Modify  | 0.77391    | 0.77391    | 0.77391    |   0.0 |  0.22
Other   |            | 0.1043     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5839.00 ave        5839 max        5839 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      282136.0 ave      282136 max      282136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282136
Ave neighs/atom = 70.534000
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 = 292.97600491547, Press = 0.279337129111494
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -7844.7996   -7844.7996   -7999.4726   -7999.4726     299.2254     299.2254       124313       124313     220.9829     220.9829 
   21000   -7852.4202   -7852.4202   -8002.2663   -8002.2663    289.88741    289.88741    124277.57    124277.57    105.00779    105.00779 
Loop time of 333.929 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.259 ns/day, 92.758 hours/ns, 2.995 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    | 332.8      | 332.8      | 332.8      |   0.0 | 99.66
Neigh   | 0.14454    | 0.14454    | 0.14454    |   0.0 |  0.04
Comm    | 0.15307    | 0.15307    | 0.15307    |   0.0 |  0.05
Output  | 0.00017618 | 0.00017618 | 0.00017618 |   0.0 |  0.00
Modify  | 0.72657    | 0.72657    | 0.72657    |   0.0 |  0.22
Other   |            | 0.1001     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5840.00 ave        5840 max        5840 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      281846.0 ave      281846 max      281846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281846
Ave neighs/atom = 70.461500
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 = 293.057640869365, Press = 1.06871090803112
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -7852.4202   -7852.4202   -8002.2663   -8002.2663    289.88741    289.88741    124277.57    124277.57    105.00779    105.00779 
   22000   -7853.4763   -7853.4763   -8001.3572   -8001.3572    286.08572    286.08572    124482.05    124482.05   -574.60677   -574.60677 
Loop time of 325.479 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.265 ns/day, 90.411 hours/ns, 3.072 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    | 324.39     | 324.39     | 324.39     |   0.0 | 99.67
Neigh   | 0.14442    | 0.14442    | 0.14442    |   0.0 |  0.04
Comm    | 0.14808    | 0.14808    | 0.14808    |   0.0 |  0.05
Output  | 0.00017549 | 0.00017549 | 0.00017549 |   0.0 |  0.00
Modify  | 0.69679    | 0.69679    | 0.69679    |   0.0 |  0.21
Other   |            | 0.09932    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      282860.0 ave      282860 max      282860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282860
Ave neighs/atom = 70.715000
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 = 293.06601603064, Press = 0.252987122138519
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -7853.4763   -7853.4763   -8001.3572   -8001.3572    286.08572    286.08572    124482.05    124482.05   -574.60677   -574.60677 
   23000   -7845.5878   -7845.5878   -7996.1399   -7996.1399    291.25325    291.25325    124520.36    124520.36     -345.296     -345.296 
Loop time of 343.331 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.252 ns/day, 95.370 hours/ns, 2.913 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    | 342.18     | 342.18     | 342.18     |   0.0 | 99.67
Neigh   | 0.14879    | 0.14879    | 0.14879    |   0.0 |  0.04
Comm    | 0.1557     | 0.1557     | 0.1557     |   0.0 |  0.05
Output  | 0.00024325 | 0.00024325 | 0.00024325 |   0.0 |  0.00
Modify  | 0.74383    | 0.74383    | 0.74383    |   0.0 |  0.22
Other   |            | 0.1014     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5837.00 ave        5837 max        5837 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:      281986.0 ave      281986 max      281986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281986
Ave neighs/atom = 70.496500
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 = 293.092598608089, Press = -1.17863688298688
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -7845.5878   -7845.5878   -7996.1399   -7996.1399    291.25325    291.25325    124520.36    124520.36     -345.296     -345.296 
   24000   -7848.4531   -7848.4531     -7999.92     -7999.92      293.023      293.023    124220.02    124220.02    495.24595    495.24595 
Loop time of 348.949 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.248 ns/day, 96.930 hours/ns, 2.866 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    | 347.78     | 347.78     | 347.78     |   0.0 | 99.66
Neigh   | 0.14807    | 0.14807    | 0.14807    |   0.0 |  0.04
Comm    | 0.15675    | 0.15675    | 0.15675    |   0.0 |  0.04
Output  | 0.00024224 | 0.00024224 | 0.00024224 |   0.0 |  0.00
Modify  | 0.76452    | 0.76452    | 0.76452    |   0.0 |  0.22
Other   |            | 0.1017     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      282334.0 ave      282334 max      282334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282334
Ave neighs/atom = 70.583500
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
124314.960118864

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0