# 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 3.620000123977662*${_u_distance}
variable latticeconst_converted equal 3.620000123977662*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.62000012397766
Lattice spacing in x,y,z = 3.6200001 3.6200001 3.6200001
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 (36.200001 36.200001 36.200001)
  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 (36.200001 36.200001 36.200001)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu

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

kim interactions Cu
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000
pair_coeff * * Cu
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47437.9328739587    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9328739587/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9328739587/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9328739587/(1*1*${_u_distance})
variable      V0_metal equal 47437.9328739587/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47437.9328739587*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47437.9328739587 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_657255834688_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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14008.467   -14008.467       -14160       -14160       293.15       293.15    47437.933    47437.933     3411.887     3411.887 
    1000   -13847.283   -13847.283   -13998.263   -13998.263    292.07989    292.07989    48068.778    48068.778    -1153.858    -1153.858 
Loop time of 30.2761 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.854 ns/day, 8.410 hours/ns, 33.029 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    | 29.797     | 29.797     | 29.797     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074294   | 0.074294   | 0.074294   |   0.0 |  0.25
Output  | 0.00036627 | 0.00036627 | 0.00036627 |   0.0 |  0.00
Modify  | 0.34335    | 0.34335    | 0.34335    |   0.0 |  1.13
Other   |            | 0.06092    |            |       |  0.20

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704000.0 ave      704000 max      704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176.00000
Neighbor list builds = 0
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13847.283   -13847.283   -13998.263   -13998.263    292.07989    292.07989    48068.778    48068.778    -1153.858    -1153.858 
    2000   -13858.744   -13858.744   -14010.522   -14010.522    293.62617    293.62617    47936.121    47936.121    1141.9539    1141.9539 
Loop time of 30.3805 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.844 ns/day, 8.439 hours/ns, 32.916 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    | 29.9       | 29.9       | 29.9       |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075906   | 0.075906   | 0.075906   |   0.0 |  0.25
Output  | 0.00024174 | 0.00024174 | 0.00024174 |   0.0 |  0.00
Modify  | 0.34279    | 0.34279    | 0.34279    |   0.0 |  1.13
Other   |            | 0.06194    |            |       |  0.20

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      673886.0 ave      673886 max      673886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673886
Ave neighs/atom = 168.47150
Neighbor list builds = 0
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13858.744   -13858.744   -14010.522   -14010.522    293.62617    293.62617    47936.121    47936.121    1141.9539    1141.9539 
    3000   -13852.262   -13852.262    -14006.56    -14006.56    298.49988    298.49988    48026.006    48026.006    -908.3759    -908.3759 
Loop time of 30.2511 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.856 ns/day, 8.403 hours/ns, 33.057 timesteps/s
99.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.782     | 29.782     | 29.782     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073251   | 0.073251   | 0.073251   |   0.0 |  0.24
Output  | 0.0001551  | 0.0001551  | 0.0001551  |   0.0 |  0.00
Modify  | 0.33463    | 0.33463    | 0.33463    |   0.0 |  1.11
Other   |            | 0.0614     |            |       |  0.20

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      677690.0 ave      677690 max      677690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677690
Ave neighs/atom = 169.42250
Neighbor list builds = 0
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13852.262   -13852.262    -14006.56    -14006.56    298.49988    298.49988    48026.006    48026.006    -908.3759    -908.3759 
    4000   -13859.135   -13859.135   -14007.772   -14007.772    287.54994    287.54994    47979.956    47979.956    191.18949    191.18949 
Loop time of 30.3795 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.844 ns/day, 8.439 hours/ns, 32.917 timesteps/s
95.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.933     | 29.933     | 29.933     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068834   | 0.068834   | 0.068834   |   0.0 |  0.23
Output  | 0.00034603 | 0.00034603 | 0.00034603 |   0.0 |  0.00
Modify  | 0.32299    | 0.32299    | 0.32299    |   0.0 |  1.06
Other   |            | 0.05409    |            |       |  0.18

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      675710.0 ave      675710 max      675710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675710
Ave neighs/atom = 168.92750
Neighbor list builds = 0
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13859.135   -13859.135   -14007.772   -14007.772    287.54994    287.54994    47979.956    47979.956    191.18949    191.18949 
    5000   -13852.518   -13852.518   -14006.849   -14006.849    298.56506    298.56506    48006.533    48006.533   -327.77174   -327.77174 
Loop time of 29.8945 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.890 ns/day, 8.304 hours/ns, 33.451 timesteps/s
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.451     | 29.451     | 29.451     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070787   | 0.070787   | 0.070787   |   0.0 |  0.24
Output  | 0.00010755 | 0.00010755 | 0.00010755 |   0.0 |  0.00
Modify  | 0.31984    | 0.31984    | 0.31984    |   0.0 |  1.07
Other   |            | 0.05276    |            |       |  0.18

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      676866.0 ave      676866 max      676866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 676866
Ave neighs/atom = 169.21650
Neighbor list builds = 0
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 = 296.945140763635, Press = -311.400243410902
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13852.518   -13852.518   -14006.849   -14006.849    298.56506    298.56506    48006.533    48006.533   -327.77174   -327.77174 
    6000   -13855.395   -13855.395   -14007.585   -14007.585    294.42325    294.42325    47971.327    47971.327    603.10111    603.10111 
Loop time of 30.0229 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.878 ns/day, 8.340 hours/ns, 33.308 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.553     | 29.553     | 29.553     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072985   | 0.072985   | 0.072985   |   0.0 |  0.24
Output  | 0.00012712 | 0.00012712 | 0.00012712 |   0.0 |  0.00
Modify  | 0.3374     | 0.3374     | 0.3374     |   0.0 |  1.12
Other   |            | 0.05964    |            |       |  0.20

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      676534.0 ave      676534 max      676534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 676534
Ave neighs/atom = 169.13350
Neighbor list builds = 0
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 = 292.866968593779, Press = -25.1637092024624
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13855.395   -13855.395   -14007.585   -14007.585    294.42325    294.42325    47971.327    47971.327    603.10111    603.10111 
    7000   -13857.503   -13857.503   -14009.911   -14009.911    294.84378    294.84378    48028.271    48028.271   -1479.1106   -1479.1106 
Loop time of 28.8034 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.000 ns/day, 8.001 hours/ns, 34.718 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.38      | 28.38      | 28.38      |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066418   | 0.066418   | 0.066418   |   0.0 |  0.23
Output  | 7.8719e-05 | 7.8719e-05 | 7.8719e-05 |   0.0 |  0.00
Modify  | 0.30815    | 0.30815    | 0.30815    |   0.0 |  1.07
Other   |            | 0.04866    |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      677240.0 ave      677240 max      677240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677240
Ave neighs/atom = 169.31000
Neighbor list builds = 0
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 = 293.356841569359, Press = 4.39737244996959
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13857.503   -13857.503   -14009.911   -14009.911    294.84378    294.84378    48028.271    48028.271   -1479.1106   -1479.1106 
    8000   -13852.849   -13852.849   -14004.787   -14004.787    293.93599    293.93599    47950.541    47950.541    1443.7217    1443.7217 
Loop time of 30.0186 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.878 ns/day, 8.338 hours/ns, 33.313 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    | 29.56      | 29.56      | 29.56      |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071264   | 0.071264   | 0.071264   |   0.0 |  0.24
Output  | 0.00012107 | 0.00012107 | 0.00012107 |   0.0 |  0.00
Modify  | 0.33506    | 0.33506    | 0.33506    |   0.0 |  1.12
Other   |            | 0.05186    |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      675930.0 ave      675930 max      675930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675930
Ave neighs/atom = 168.98250
Neighbor list builds = 0
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 = 293.158129811275, Press = -14.7771787616913
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13852.849   -13852.849   -14004.787   -14004.787    293.93599    293.93599    47950.541    47950.541    1443.7217    1443.7217 
    9000   -13857.203   -13857.203   -14008.174   -14008.174    292.06429    292.06429    48025.192    48025.192   -1227.4834   -1227.4834 
Loop time of 29.8974 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.890 ns/day, 8.305 hours/ns, 33.448 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.423     | 29.423     | 29.423     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071826   | 0.071826   | 0.071826   |   0.0 |  0.24
Output  | 8.3767e-05 | 8.3767e-05 | 8.3767e-05 |   0.0 |  0.00
Modify  | 0.33975    | 0.33975    | 0.33975    |   0.0 |  1.14
Other   |            | 0.0623     |            |       |  0.21

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      677124.0 ave      677124 max      677124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677124
Ave neighs/atom = 169.28100
Neighbor list builds = 0
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 = 292.988309967915, Press = 6.0353184047248
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13857.203   -13857.203   -14008.174   -14008.174    292.06429    292.06429    48025.192    48025.192   -1227.4834   -1227.4834 
   10000   -13858.857   -13858.857   -14008.309   -14008.309    289.12479    289.12479    47947.802    47947.802    1123.8691    1123.8691 
Loop time of 29.5772 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.921 ns/day, 8.216 hours/ns, 33.810 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    | 29.125     | 29.125     | 29.125     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069829   | 0.069829   | 0.069829   |   0.0 |  0.24
Output  | 0.00024007 | 0.00024007 | 0.00024007 |   0.0 |  0.00
Modify  | 0.3288     | 0.3288     | 0.3288     |   0.0 |  1.11
Other   |            | 0.05355    |            |       |  0.18

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      675720.0 ave      675720 max      675720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675720
Ave neighs/atom = 168.93000
Neighbor list builds = 0
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 = 293.024921955413, Press = -4.01561438133805
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13858.857   -13858.857   -14008.309   -14008.309    289.12479    289.12479    47947.802    47947.802    1123.8691    1123.8691 
   11000   -13855.858   -13855.858   -14005.516   -14005.516    289.52227    289.52227    48009.011    48009.011   -284.09691   -284.09691 
Loop time of 29.9484 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.885 ns/day, 8.319 hours/ns, 33.391 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.483     | 29.483     | 29.483     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07007    | 0.07007    | 0.07007    |   0.0 |  0.23
Output  | 0.00012047 | 0.00012047 | 0.00012047 |   0.0 |  0.00
Modify  | 0.34079    | 0.34079    | 0.34079    |   0.0 |  1.14
Other   |            | 0.05465    |            |       |  0.18

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      677426.0 ave      677426 max      677426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677426
Ave neighs/atom = 169.35650
Neighbor list builds = 0
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 = 292.680477241851, Press = -2.16916069894835
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13855.858   -13855.858   -14005.516   -14005.516    289.52227    289.52227    48009.011    48009.011   -284.09691   -284.09691 
   12000   -13858.454   -13858.454   -14007.548   -14007.548    288.43393    288.43393    47926.727    47926.727    1705.9101    1705.9101 
Loop time of 29.7887 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.900 ns/day, 8.275 hours/ns, 33.570 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    | 29.334     | 29.334     | 29.334     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070601   | 0.070601   | 0.070601   |   0.0 |  0.24
Output  | 0.00012213 | 0.00012213 | 0.00012213 |   0.0 |  0.00
Modify  | 0.33163    | 0.33163    | 0.33163    |   0.0 |  1.11
Other   |            | 0.05196    |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      675904.0 ave      675904 max      675904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675904
Ave neighs/atom = 168.97600
Neighbor list builds = 0
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 = 292.683721208027, Press = -0.152269753178556
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13858.454   -13858.454   -14007.548   -14007.548    288.43393    288.43393    47926.727    47926.727    1705.9101    1705.9101 
   13000   -13853.469   -13853.469   -14003.792   -14003.792    290.81103    290.81103    48044.995    48044.995   -1161.9491   -1161.9491 
Loop time of 29.6434 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.915 ns/day, 8.234 hours/ns, 33.734 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    | 29.194     | 29.194     | 29.194     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069614   | 0.069614   | 0.069614   |   0.0 |  0.23
Output  | 0.00011885 | 0.00011885 | 0.00011885 |   0.0 |  0.00
Modify  | 0.32941    | 0.32941    | 0.32941    |   0.0 |  1.11
Other   |            | 0.05013    |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      677246.0 ave      677246 max      677246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677246
Ave neighs/atom = 169.31150
Neighbor list builds = 0
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 = 292.656868269849, Press = -5.93791160792252
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13853.469   -13853.469   -14003.792   -14003.792    290.81103    290.81103    48044.995    48044.995   -1161.9491   -1161.9491 
   14000   -13859.811   -13859.811   -14011.501   -14011.501    293.45443    293.45443    47960.712    47960.712    293.30487    293.30487 
Loop time of 28.6861 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.012 ns/day, 7.968 hours/ns, 34.860 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    | 28.261     | 28.261     | 28.261     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066587   | 0.066587   | 0.066587   |   0.0 |  0.23
Output  | 7.9343e-05 | 7.9343e-05 | 7.9343e-05 |   0.0 |  0.00
Modify  | 0.30995    | 0.30995    | 0.30995    |   0.0 |  1.08
Other   |            | 0.04885    |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      675548.0 ave      675548 max      675548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675548
Ave neighs/atom = 168.88700
Neighbor list builds = 0
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 = 292.728612376045, Press = 1.9491360066773
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13859.811   -13859.811   -14011.501   -14011.501    293.45443    293.45443    47960.712    47960.712    293.30487    293.30487 
   15000   -13852.476   -13852.476   -14009.552   -14009.552    303.87388    303.87388    48002.615    48002.615   -426.83401   -426.83401 
Loop time of 29.0099 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.978 ns/day, 8.058 hours/ns, 34.471 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    | 28.574     | 28.574     | 28.574     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068584   | 0.068584   | 0.068584   |   0.0 |  0.24
Output  | 0.0001461  | 0.0001461  | 0.0001461  |   0.0 |  0.00
Modify  | 0.31702    | 0.31702    | 0.31702    |   0.0 |  1.09
Other   |            | 0.05012    |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      677442.0 ave      677442 max      677442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677442
Ave neighs/atom = 169.36050
Neighbor list builds = 0
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 = 292.639724116679, Press = -2.65282499430793
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13852.476   -13852.476   -14009.552   -14009.552    303.87388    303.87388    48002.615    48002.615   -426.83401   -426.83401 
   16000   -13857.535   -13857.535   -14011.704   -14011.704    298.24998    298.24998    48007.041    48007.041    -992.8818    -992.8818 
Loop time of 28.5826 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.023 ns/day, 7.940 hours/ns, 34.986 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    | 28.159     | 28.159     | 28.159     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066148   | 0.066148   | 0.066148   |   0.0 |  0.23
Output  | 8.1151e-05 | 8.1151e-05 | 8.1151e-05 |   0.0 |  0.00
Modify  | 0.30947    | 0.30947    | 0.30947    |   0.0 |  1.08
Other   |            | 0.04822    |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      676248.0 ave      676248 max      676248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 676248
Ave neighs/atom = 169.06200
Neighbor list builds = 0
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 = 292.683092492793, Press = -0.0713053761963126
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13857.535   -13857.535   -14011.704   -14011.704    298.24998    298.24998    48007.041    48007.041    -992.8818    -992.8818 
   17000     -13855.1     -13855.1   -14007.738   -14007.738    295.28907    295.28907    48001.858    48001.858   -332.94328   -332.94328 
Loop time of 28.5577 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.025 ns/day, 7.933 hours/ns, 35.017 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    | 28.141     | 28.141     | 28.141     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065634   | 0.065634   | 0.065634   |   0.0 |  0.23
Output  | 0.00010572 | 0.00010572 | 0.00010572 |   0.0 |  0.00
Modify  | 0.30557    | 0.30557    | 0.30557    |   0.0 |  1.07
Other   |            | 0.04577    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      676758.0 ave      676758 max      676758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 676758
Ave neighs/atom = 169.18950
Neighbor list builds = 0
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 = 292.693877649376, Press = -2.67716414318724
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000     -13855.1     -13855.1   -14007.738   -14007.738    295.28907    295.28907    48001.858    48001.858   -332.94328   -332.94328 
   18000   -13857.869   -13857.869   -14009.826   -14009.826    293.97037    293.97037    47981.585    47981.585   -5.6919711   -5.6919711 
Loop time of 28.2998 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.053 ns/day, 7.861 hours/ns, 35.336 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    | 27.89      | 27.89      | 27.89      |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06488    | 0.06488    | 0.06488    |   0.0 |  0.23
Output  | 8.6099e-05 | 8.6099e-05 | 8.6099e-05 |   0.0 |  0.00
Modify  | 0.30081    | 0.30081    | 0.30081    |   0.0 |  1.06
Other   |            | 0.04402    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      676404.0 ave      676404 max      676404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 676404
Ave neighs/atom = 169.10100
Neighbor list builds = 0
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 = 292.868660039816, Press = 2.63310045809869
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13857.869   -13857.869   -14009.826   -14009.826    293.97037    293.97037    47981.585    47981.585   -5.6919711   -5.6919711 
   19000   -13853.771   -13853.771   -14006.762   -14006.762    295.97067    295.97067     47976.86     47976.86    444.68726    444.68726 
Loop time of 29.0789 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.971 ns/day, 8.077 hours/ns, 34.389 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    | 28.637     | 28.637     | 28.637     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069332   | 0.069332   | 0.069332   |   0.0 |  0.24
Output  | 0.00010675 | 0.00010675 | 0.00010675 |   0.0 |  0.00
Modify  | 0.32051    | 0.32051    | 0.32051    |   0.0 |  1.10
Other   |            | 0.05234    |            |       |  0.18

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      676998.0 ave      676998 max      676998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 676998
Ave neighs/atom = 169.24950
Neighbor list builds = 0
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 = 292.822207795614, Press = -3.97599775200496
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13853.771   -13853.771   -14006.762   -14006.762    295.97067    295.97067     47976.86     47976.86    444.68726    444.68726 
   20000   -13859.881   -13859.881   -14010.158   -14010.158    290.72182    290.72182    48021.019    48021.019   -1303.2952   -1303.2952 
Loop time of 29.159 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.963 ns/day, 8.100 hours/ns, 34.295 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    | 28.714     | 28.714     | 28.714     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069934   | 0.069934   | 0.069934   |   0.0 |  0.24
Output  | 8.6966e-05 | 8.6966e-05 | 8.6966e-05 |   0.0 |  0.00
Modify  | 0.32091    | 0.32091    | 0.32091    |   0.0 |  1.10
Other   |            | 0.05417    |            |       |  0.19

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      676932.0 ave      676932 max      676932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 676932
Ave neighs/atom = 169.23300
Neighbor list builds = 0
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 = 292.752523622494, Press = -0.494858167696172
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13859.881   -13859.881   -14010.158   -14010.158    290.72182    290.72182    48021.019    48021.019   -1303.2952   -1303.2952 
   21000   -13855.773   -13855.773   -14006.209   -14006.209    291.03002    291.03002    47924.328    47924.328    1985.5943    1985.5943 
Loop time of 28.815 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.998 ns/day, 8.004 hours/ns, 34.704 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    | 28.382     | 28.382     | 28.382     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068499   | 0.068499   | 0.068499   |   0.0 |  0.24
Output  | 0.00010568 | 0.00010568 | 0.00010568 |   0.0 |  0.00
Modify  | 0.31523    | 0.31523    | 0.31523    |   0.0 |  1.09
Other   |            | 0.04905    |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      676162.0 ave      676162 max      676162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 676162
Ave neighs/atom = 169.04050
Neighbor list builds = 0
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 = 292.849265800377, Press = -1.27954733018903
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13855.773   -13855.773   -14006.209   -14006.209    291.03002    291.03002    47924.328    47924.328    1985.5943    1985.5943 
   22000       -13854       -13854   -14007.407   -14007.407    296.77569    296.77569    48099.548    48099.548   -3090.2152   -3090.2152 
Loop time of 28.5211 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.029 ns/day, 7.923 hours/ns, 35.062 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    | 28.101     | 28.101     | 28.101     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06662    | 0.06662    | 0.06662    |   0.0 |  0.23
Output  | 9.4618e-05 | 9.4618e-05 | 9.4618e-05 |   0.0 |  0.00
Modify  | 0.30707    | 0.30707    | 0.30707    |   0.0 |  1.08
Other   |            | 0.04647    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      677514.0 ave      677514 max      677514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677514
Ave neighs/atom = 169.37850
Neighbor list builds = 0
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 = 292.912280638239, Press = -0.831793077101363
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000       -13854       -13854   -14007.407   -14007.407    296.77569    296.77569    48099.548    48099.548   -3090.2152   -3090.2152 
   23000   -13855.952   -13855.952   -14009.502   -14009.502    297.05177    297.05177    47943.538    47943.538    1155.6358    1155.6358 
Loop time of 28.1482 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.069 ns/day, 7.819 hours/ns, 35.526 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    | 27.738     | 27.738     | 27.738     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064772   | 0.064772   | 0.064772   |   0.0 |  0.23
Output  | 0.00010615 | 0.00010615 | 0.00010615 |   0.0 |  0.00
Modify  | 0.30016    | 0.30016    | 0.30016    |   0.0 |  1.07
Other   |            | 0.04511    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      674082.0 ave      674082 max      674082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674082
Ave neighs/atom = 168.52050
Neighbor list builds = 0
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 = 293.004535988133, Press = -0.833375853906479
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13855.952   -13855.952   -14009.502   -14009.502    297.05177    297.05177    47943.538    47943.538    1155.6358    1155.6358 
   24000   -13854.057   -13854.057   -14005.235   -14005.235    292.46294    292.46294    48027.626    48027.626   -843.00158   -843.00158 
Loop time of 28.5186 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.030 ns/day, 7.922 hours/ns, 35.065 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.1       | 28.1       | 28.1       |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066859   | 0.066859   | 0.066859   |   0.0 |  0.23
Output  | 7.7711e-05 | 7.7711e-05 | 7.7711e-05 |   0.0 |  0.00
Modify  | 0.30598    | 0.30598    | 0.30598    |   0.0 |  1.07
Other   |            | 0.04579    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      677886.0 ave      677886 max      677886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677886
Ave neighs/atom = 169.47150
Neighbor list builds = 0
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
47989.4544751424

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0