# 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 3.52000077366829*${_u_distance}
variable latticeconst_converted equal 3.52000077366829*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52000077366829
Lattice spacing in x,y,z = 3.5200008 3.5200008 3.5200008
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 (35.200008 35.200008 35.200008)
  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 (35.200008 35.200008 35.200008)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni

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

kim interactions Ni
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000
pair_coeff * * Ni
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.2367581851    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2367581851/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2367581851/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2367581851/(1*1*${_u_distance})
variable      V0_metal equal 43614.2367581851/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2367581851*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2367581851 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_820335782779_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   -17648.468   -17648.468       -17800       -17800       293.15       293.15    43614.237    43614.237    3711.0332    3711.0332 
    1000   -17500.308   -17500.308   -17655.669   -17655.669    300.55667    300.55667    44119.029    44119.029   -1173.1634   -1173.1634 
Loop time of 29.1696 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.962 ns/day, 8.103 hours/ns, 34.282 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    | 28.756     | 28.756     | 28.756     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065785   | 0.065785   | 0.065785   |   0.0 |  0.23
Output  | 0.0003407  | 0.0003407  | 0.0003407  |   0.0 |  0.00
Modify  | 0.2965     | 0.2965     | 0.2965     |   0.0 |  1.02
Other   |            | 0.05078    |            |       |  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:      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) = 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 
    1000   -17500.308   -17500.308   -17655.669   -17655.669    300.55667    300.55667    44119.029    44119.029   -1173.1634   -1173.1634 
    2000   -17502.319   -17502.319   -17654.099   -17654.099    293.62815    293.62815    44102.769    44102.769   -390.70748   -390.70748 
Loop time of 29.5821 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.921 ns/day, 8.217 hours/ns, 33.804 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    | 29.19      | 29.19      | 29.19      |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063673   | 0.063673   | 0.063673   |   0.0 |  0.22
Output  | 0.00022195 | 0.00022195 | 0.00022195 |   0.0 |  0.00
Modify  | 0.28543    | 0.28543    | 0.28543    |   0.0 |  0.96
Other   |            | 0.04306    |            |       |  0.15

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:      714604.0 ave      714604 max      714604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714604
Ave neighs/atom = 178.65100
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) = 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 
    2000   -17502.319   -17502.319   -17654.099   -17654.099    293.62815    293.62815    44102.769    44102.769   -390.70748   -390.70748 
    3000   -17507.446   -17507.446   -17655.924   -17655.924    287.24099    287.24099    44061.868    44061.868    1371.1662    1371.1662 
Loop time of 29.5431 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.925 ns/day, 8.206 hours/ns, 33.849 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    | 29.154     | 29.154     | 29.154     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062834   | 0.062834   | 0.062834   |   0.0 |  0.21
Output  | 0.00014021 | 0.00014021 | 0.00014021 |   0.0 |  0.00
Modify  | 0.28462    | 0.28462    | 0.28462    |   0.0 |  0.96
Other   |            | 0.04145    |            |       |  0.14

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:      715024.0 ave      715024 max      715024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715024
Ave neighs/atom = 178.75600
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) = 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 
    3000   -17507.446   -17507.446   -17655.924   -17655.924    287.24099    287.24099    44061.868    44061.868    1371.1662    1371.1662 
    4000   -17499.976   -17499.976   -17652.688   -17652.688     295.4314     295.4314     44109.16     44109.16   -514.31543   -514.31543 
Loop time of 29.6416 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.915 ns/day, 8.234 hours/ns, 33.736 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.25      | 29.25      | 29.25      |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063753   | 0.063753   | 0.063753   |   0.0 |  0.22
Output  | 0.00013881 | 0.00013881 | 0.00013881 |   0.0 |  0.00
Modify  | 0.28554    | 0.28554    | 0.28554    |   0.0 |  0.96
Other   |            | 0.04186    |            |       |  0.14

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:      715604.0 ave      715604 max      715604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715604
Ave neighs/atom = 178.90100
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) = 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 
    4000   -17499.976   -17499.976   -17652.688   -17652.688     295.4314     295.4314     44109.16     44109.16   -514.31543   -514.31543 
    5000   -17508.044   -17508.044   -17656.282   -17656.282    286.77648    286.77648    44104.426    44104.426   -804.88612   -804.88612 
Loop time of 29.7586 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.903 ns/day, 8.266 hours/ns, 33.604 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    | 29.365     | 29.365     | 29.365     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06365    | 0.06365    | 0.06365    |   0.0 |  0.21
Output  | 0.00011683 | 0.00011683 | 0.00011683 |   0.0 |  0.00
Modify  | 0.28772    | 0.28772    | 0.28772    |   0.0 |  0.97
Other   |            | 0.04221    |            |       |  0.14

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:      715220.0 ave      715220 max      715220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715220
Ave neighs/atom = 178.80500
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 = 290.791154391794, Press = 399.396118260108
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) = 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 
    5000   -17508.044   -17508.044   -17656.282   -17656.282    286.77648    286.77648    44104.426    44104.426   -804.88612   -804.88612 
    6000   -17502.173   -17502.173   -17652.612   -17652.612    291.03468    291.03468    44059.986    44059.986    1756.4501    1756.4501 
Loop time of 29.74 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.905 ns/day, 8.261 hours/ns, 33.625 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    | 29.341     | 29.341     | 29.341     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063488   | 0.063488   | 0.063488   |   0.0 |  0.21
Output  | 7.5577e-05 | 7.5577e-05 | 7.5577e-05 |   0.0 |  0.00
Modify  | 0.29395    | 0.29395    | 0.29395    |   0.0 |  0.99
Other   |            | 0.04187    |            |       |  0.14

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:      715008.0 ave      715008 max      715008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715008
Ave neighs/atom = 178.75200
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 = 293.219040334796, Press = 62.8318902329771
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) = 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 
    6000   -17502.173   -17502.173   -17652.612   -17652.612    291.03468    291.03468    44059.986    44059.986    1756.4501    1756.4501 
    7000   -17503.703   -17503.703   -17654.183   -17654.183    291.11478    291.11478    44058.576    44058.576    1713.3124    1713.3124 
Loop time of 29.7449 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.905 ns/day, 8.262 hours/ns, 33.619 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    | 29.345     | 29.345     | 29.345     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063535   | 0.063535   | 0.063535   |   0.0 |  0.21
Output  | 0.00011801 | 0.00011801 | 0.00011801 |   0.0 |  0.00
Modify  | 0.29398    | 0.29398    | 0.29398    |   0.0 |  0.99
Other   |            | 0.04181    |            |       |  0.14

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:      716128.0 ave      716128 max      716128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716128
Ave neighs/atom = 179.03200
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 = 292.906219824646, Press = -14.8433771710969
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) = 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 
    7000   -17503.703   -17503.703   -17654.183   -17654.183    291.11478    291.11478    44058.576    44058.576    1713.3124    1713.3124 
    8000   -17505.554   -17505.554   -17655.477   -17655.477    290.03663    290.03663    44118.625    44118.625   -1369.2049   -1369.2049 
Loop time of 29.7346 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.906 ns/day, 8.260 hours/ns, 33.631 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    | 29.336     | 29.336     | 29.336     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063502   | 0.063502   | 0.063502   |   0.0 |  0.21
Output  | 8.984e-05  | 8.984e-05  | 8.984e-05  |   0.0 |  0.00
Modify  | 0.29349    | 0.29349    | 0.29349    |   0.0 |  0.99
Other   |            | 0.04153    |            |       |  0.14

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:      716124.0 ave      716124 max      716124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716124
Ave neighs/atom = 179.03100
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 = 293.485779520564, Press = 4.69095335035338
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) = 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 
    8000   -17505.554   -17505.554   -17655.477   -17655.477    290.03663    290.03663    44118.625    44118.625   -1369.2049   -1369.2049 
    9000   -17500.569   -17500.569   -17651.726   -17651.726    292.42195    292.42195    44096.391    44096.391    176.05646    176.05646 
Loop time of 29.6949 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.910 ns/day, 8.249 hours/ns, 33.676 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    | 29.296     | 29.296     | 29.296     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06366    | 0.06366    | 0.06366    |   0.0 |  0.21
Output  | 0.000108   | 0.000108   | 0.000108   |   0.0 |  0.00
Modify  | 0.29371    | 0.29371    | 0.29371    |   0.0 |  0.99
Other   |            | 0.04181    |            |       |  0.14

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:      714952.0 ave      714952 max      714952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714952
Ave neighs/atom = 178.73800
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 = 293.54628273719, Press = 10.4768695978697
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) = 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 
    9000   -17500.569   -17500.569   -17651.726   -17651.726    292.42195    292.42195    44096.391    44096.391    176.05646    176.05646 
   10000    -17503.66    -17503.66   -17655.193   -17655.193    293.15193    293.15193    44065.821    44065.821    1251.1862    1251.1862 
Loop time of 29.7552 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.904 ns/day, 8.265 hours/ns, 33.608 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    | 29.356     | 29.356     | 29.356     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063438   | 0.063438   | 0.063438   |   0.0 |  0.21
Output  | 7.434e-05  | 7.434e-05  | 7.434e-05  |   0.0 |  0.00
Modify  | 0.29391    | 0.29391    | 0.29391    |   0.0 |  0.99
Other   |            | 0.04166    |            |       |  0.14

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:      715780.0 ave      715780 max      715780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715780
Ave neighs/atom = 178.94500
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 = 293.217640283532, Press = 6.03139627381837
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) = 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 
   10000    -17503.66    -17503.66   -17655.193   -17655.193    293.15193    293.15193    44065.821    44065.821    1251.1862    1251.1862 
   11000   -17508.403   -17508.403   -17657.056   -17657.056       287.58       287.58    44109.057    44109.057   -1235.1971   -1235.1971 
Loop time of 29.7001 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.909 ns/day, 8.250 hours/ns, 33.670 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    | 29.304     | 29.304     | 29.304     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063342   | 0.063342   | 0.063342   |   0.0 |  0.21
Output  | 0.00010516 | 0.00010516 | 0.00010516 |   0.0 |  0.00
Modify  | 0.29164    | 0.29164    | 0.29164    |   0.0 |  0.98
Other   |            | 0.04144    |            |       |  0.14

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:      715784.0 ave      715784 max      715784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715784
Ave neighs/atom = 178.94600
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 = 293.060732339525, Press = -2.48986346060928
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) = 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 
   11000   -17508.403   -17508.403   -17657.056   -17657.056       287.58       287.58    44109.057    44109.057   -1235.1971   -1235.1971 
   12000   -17502.903   -17502.903   -17653.954   -17653.954    292.21846    292.21846    44122.115    44122.115   -1433.2671   -1433.2671 
Loop time of 29.6457 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.914 ns/day, 8.235 hours/ns, 33.732 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    | 29.25      | 29.25      | 29.25      |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063355   | 0.063355   | 0.063355   |   0.0 |  0.21
Output  | 7.4384e-05 | 7.4384e-05 | 7.4384e-05 |   0.0 |  0.00
Modify  | 0.29117    | 0.29117    | 0.29117    |   0.0 |  0.98
Other   |            | 0.04129    |            |       |  0.14

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:      715078.0 ave      715078 max      715078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715078
Ave neighs/atom = 178.76950
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 = 292.994285129392, Press = 13.2936718266965
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) = 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 
   12000   -17502.903   -17502.903   -17653.954   -17653.954    292.21846    292.21846    44122.115    44122.115   -1433.2671   -1433.2671 
   13000   -17500.307   -17500.307   -17656.149   -17656.149    301.48648    301.48648      44045.7      44045.7    2133.4957    2133.4957 
Loop time of 29.7011 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.909 ns/day, 8.250 hours/ns, 33.669 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    | 29.303     | 29.303     | 29.303     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063498   | 0.063498   | 0.063498   |   0.0 |  0.21
Output  | 7.5031e-05 | 7.5031e-05 | 7.5031e-05 |   0.0 |  0.00
Modify  | 0.29313    | 0.29313    | 0.29313    |   0.0 |  0.99
Other   |            | 0.0415     |            |       |  0.14

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:      715090.0 ave      715090 max      715090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715090
Ave neighs/atom = 178.77250
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 = 293.016780716249, Press = 6.43046540769141
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) = 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 
   13000   -17500.307   -17500.307   -17656.149   -17656.149    301.48648    301.48648      44045.7      44045.7    2133.4957    2133.4957 
   14000   -17506.605   -17506.605   -17656.942   -17656.942    290.83712    290.83712    44080.802    44080.802    377.28259    377.28259 
Loop time of 29.6702 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.912 ns/day, 8.242 hours/ns, 33.704 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.273     | 29.273     | 29.273     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063095   | 0.063095   | 0.063095   |   0.0 |  0.21
Output  | 7.475e-05  | 7.475e-05  | 7.475e-05  |   0.0 |  0.00
Modify  | 0.29268    | 0.29268    | 0.29268    |   0.0 |  0.99
Other   |            | 0.04147    |            |       |  0.14

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:      716174.0 ave      716174 max      716174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716174
Ave neighs/atom = 179.04350
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 = 293.160091816532, Press = 0.334281503286313
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) = 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 
   14000   -17506.605   -17506.605   -17656.942   -17656.942    290.83712    290.83712    44080.802    44080.802    377.28259    377.28259 
   15000   -17500.406   -17500.406   -17654.998   -17654.998    299.06838    299.06838    44114.392    44114.392   -1126.3785   -1126.3785 
Loop time of 29.7518 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.904 ns/day, 8.264 hours/ns, 33.611 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    | 29.351     | 29.351     | 29.351     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06375    | 0.06375    | 0.06375    |   0.0 |  0.21
Output  | 0.0001072  | 0.0001072  | 0.0001072  |   0.0 |  0.00
Modify  | 0.29474    | 0.29474    | 0.29474    |   0.0 |  0.99
Other   |            | 0.04179    |            |       |  0.14

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:      715502.0 ave      715502 max      715502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715502
Ave neighs/atom = 178.87550
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 = 293.223515575519, Press = 2.67997194618141
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) = 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 
   15000   -17500.406   -17500.406   -17654.998   -17654.998    299.06838    299.06838    44114.392    44114.392   -1126.3785   -1126.3785 
   16000   -17507.399   -17507.399   -17656.249   -17656.249     287.9621     287.9621    44054.868    44054.868    1512.7623    1512.7623 
Loop time of 29.6684 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.912 ns/day, 8.241 hours/ns, 33.706 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    | 29.274     | 29.274     | 29.274     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062812   | 0.062812   | 0.062812   |   0.0 |  0.21
Output  | 8.473e-05  | 8.473e-05  | 8.473e-05  |   0.0 |  0.00
Modify  | 0.29049    | 0.29049    | 0.29049    |   0.0 |  0.98
Other   |            | 0.04111    |            |       |  0.14

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:      715192.0 ave      715192 max      715192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715192
Ave neighs/atom = 178.79800
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 = 293.155154399955, Press = 5.46088506074626
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) = 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 
   16000   -17507.399   -17507.399   -17656.249   -17656.249     287.9621     287.9621    44054.868    44054.868    1512.7623    1512.7623 
   17000   -17503.315   -17503.315   -17656.552   -17656.552    296.44573    296.44573    44064.858    44064.858    1239.8519    1239.8519 
Loop time of 29.7861 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.901 ns/day, 8.274 hours/ns, 33.573 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    | 29.387     | 29.387     | 29.387     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063689   | 0.063689   | 0.063689   |   0.0 |  0.21
Output  | 0.00011389 | 0.00011389 | 0.00011389 |   0.0 |  0.00
Modify  | 0.29373    | 0.29373    | 0.29373    |   0.0 |  0.99
Other   |            | 0.04182    |            |       |  0.14

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:      716184.0 ave      716184 max      716184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716184
Ave neighs/atom = 179.04600
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 = 293.26572131855, Press = -4.15469607817763
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) = 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 
   17000   -17503.315   -17503.315   -17656.552   -17656.552    296.44573    296.44573    44064.858    44064.858    1239.8519    1239.8519 
   18000   -17502.448   -17502.448   -17655.588   -17655.588    296.26008    296.26008    44147.535    44147.535     -3020.46     -3020.46 
Loop time of 29.7991 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.899 ns/day, 8.278 hours/ns, 33.558 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    | 29.403     | 29.403     | 29.403     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062871   | 0.062871   | 0.062871   |   0.0 |  0.21
Output  | 7.4534e-05 | 7.4534e-05 | 7.4534e-05 |   0.0 |  0.00
Modify  | 0.29136    | 0.29136    | 0.29136    |   0.0 |  0.98
Other   |            | 0.04168    |            |       |  0.14

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:      715544.0 ave      715544 max      715544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715544
Ave neighs/atom = 178.88600
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 = 293.342690292041, Press = 1.25851992974306
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) = 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 
   18000   -17502.448   -17502.448   -17655.588   -17655.588    296.26008    296.26008    44147.535    44147.535     -3020.46     -3020.46 
   19000   -17506.413   -17506.413   -17656.584   -17656.584    290.51586    290.51586    44079.816    44079.816     315.2783     315.2783 
Loop time of 29.5248 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.926 ns/day, 8.201 hours/ns, 33.870 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    | 29.142     | 29.142     | 29.142     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060866   | 0.060866   | 0.060866   |   0.0 |  0.21
Output  | 0.00011618 | 0.00011618 | 0.00011618 |   0.0 |  0.00
Modify  | 0.28294    | 0.28294    | 0.28294    |   0.0 |  0.96
Other   |            | 0.03929    |            |       |  0.13

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:      714766.0 ave      714766 max      714766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714766
Ave neighs/atom = 178.69150
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 = 293.433302502771, Press = 4.6391803444323
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) = 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 
   19000   -17506.413   -17506.413   -17656.584   -17656.584    290.51586    290.51586    44079.816    44079.816     315.2783     315.2783 
   20000   -17501.743   -17501.743   -17654.796   -17654.796    296.09216    296.09216    44074.016    44074.016     1028.923     1028.923 
Loop time of 29.5369 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.925 ns/day, 8.205 hours/ns, 33.856 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    | 29.154     | 29.154     | 29.154     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06069    | 0.06069    | 0.06069    |   0.0 |  0.21
Output  | 7.4737e-05 | 7.4737e-05 | 7.4737e-05 |   0.0 |  0.00
Modify  | 0.28378    | 0.28378    | 0.28378    |   0.0 |  0.96
Other   |            | 0.03867    |            |       |  0.13

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:      715842.0 ave      715842 max      715842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715842
Ave neighs/atom = 178.96050
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 = 293.434480978049, Press = 1.70020125099832
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) = 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 
   20000   -17501.743   -17501.743   -17654.796   -17654.796    296.09216    296.09216    44074.016    44074.016     1028.923     1028.923 
   21000   -17506.926   -17506.926   -17656.441   -17656.441     289.2455     289.2455    44091.871    44091.871   -321.10719   -321.10719 
Loop time of 29.6528 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.914 ns/day, 8.237 hours/ns, 33.724 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.265     | 29.265     | 29.265     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061453   | 0.061453   | 0.061453   |   0.0 |  0.21
Output  | 0.00010215 | 0.00010215 | 0.00010215 |   0.0 |  0.00
Modify  | 0.28653    | 0.28653    | 0.28653    |   0.0 |  0.97
Other   |            | 0.03957    |            |       |  0.13

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:      715508.0 ave      715508 max      715508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715508
Ave neighs/atom = 178.87700
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 = 293.39091072322, Press = 0.623866039034069
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) = 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 
   21000   -17506.926   -17506.926   -17656.441   -17656.441     289.2455     289.2455    44091.871    44091.871   -321.10719   -321.10719 
   22000   -17501.996   -17501.996   -17656.407   -17656.407    298.71692    298.71692     44111.02     44111.02   -840.96987   -840.96987 
Loop time of 29.5564 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.923 ns/day, 8.210 hours/ns, 33.834 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    | 29.173     | 29.173     | 29.173     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061125   | 0.061125   | 0.061125   |   0.0 |  0.21
Output  | 7.5251e-05 | 7.5251e-05 | 7.5251e-05 |   0.0 |  0.00
Modify  | 0.28396    | 0.28396    | 0.28396    |   0.0 |  0.96
Other   |            | 0.0385     |            |       |  0.13

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:      715472.0 ave      715472 max      715472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715472
Ave neighs/atom = 178.86800
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 = 293.316060698286, Press = 3.97910094793544
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) = 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 
   22000   -17501.996   -17501.996   -17656.407   -17656.407    298.71692    298.71692     44111.02     44111.02   -840.96987   -840.96987 
   23000    -17505.57    -17505.57   -17655.608   -17655.608    290.25888    290.25888    44032.665    44032.665    3055.7444    3055.7444 
Loop time of 28.81 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.999 ns/day, 8.003 hours/ns, 34.710 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    | 28.448     | 28.448     | 28.448     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058851   | 0.058851   | 0.058851   |   0.0 |  0.20
Output  | 9.2637e-05 | 9.2637e-05 | 9.2637e-05 |   0.0 |  0.00
Modify  | 0.26718    | 0.26718    | 0.26718    |   0.0 |  0.93
Other   |            | 0.03552    |            |       |  0.12

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:      715044.0 ave      715044 max      715044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715044
Ave neighs/atom = 178.76100
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 = 293.217541203684, Press = 1.94901072287884
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) = 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 
   23000    -17505.57    -17505.57   -17655.608   -17655.608    290.25888    290.25888    44032.665    44032.665    3055.7444    3055.7444 
   24000    -17501.36    -17501.36   -17655.108   -17655.108    297.43643    297.43643    44094.032    44094.032   -58.734453   -58.734453 
Loop time of 28.8456 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.995 ns/day, 8.013 hours/ns, 34.667 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    | 28.484     | 28.484     | 28.484     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059079   | 0.059079   | 0.059079   |   0.0 |  0.20
Output  | 6.916e-05  | 6.916e-05  | 6.916e-05  |   0.0 |  0.00
Modify  | 0.26719    | 0.26719    | 0.26719    |   0.0 |  0.93
Other   |            | 0.03552    |            |       |  0.12

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:      716214.0 ave      716214 max      716214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716214
Ave neighs/atom = 179.05350
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 = 293.257202042402, Press = -1.74001160411527
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) = 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 
   24000    -17501.36    -17501.36   -17655.108   -17655.108    297.43643    297.43643    44094.032    44094.032   -58.734453   -58.734453 
   25000   -17504.258   -17504.258   -17656.634   -17656.634    294.78245    294.78245    44129.335    44129.335   -2039.0568   -2039.0568 
Loop time of 28.8803 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.992 ns/day, 8.022 hours/ns, 34.626 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    | 28.519     | 28.519     | 28.519     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058951   | 0.058951   | 0.058951   |   0.0 |  0.20
Output  | 9.0493e-05 | 9.0493e-05 | 9.0493e-05 |   0.0 |  0.00
Modify  | 0.26721    | 0.26721    | 0.26721    |   0.0 |  0.93
Other   |            | 0.03548    |            |       |  0.12

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:      715454.0 ave      715454 max      715454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715454
Ave neighs/atom = 178.86350
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 = 293.252654075614, Press = 1.34140268641123
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) = 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 
   25000   -17504.258   -17504.258   -17656.634   -17656.634    294.78245    294.78245    44129.335    44129.335   -2039.0568   -2039.0568 
   26000   -17505.199   -17505.199   -17657.215   -17657.215    294.08486    294.08486     44085.05     44085.05    76.032193    76.032193 
Loop time of 28.8423 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.996 ns/day, 8.012 hours/ns, 34.671 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    | 28.481     | 28.481     | 28.481     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058853   | 0.058853   | 0.058853   |   0.0 |  0.20
Output  | 6.8374e-05 | 6.8374e-05 | 6.8374e-05 |   0.0 |  0.00
Modify  | 0.26719    | 0.26719    | 0.26719    |   0.0 |  0.93
Other   |            | 0.03549    |            |       |  0.12

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:      714730.0 ave      714730 max      714730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714730
Ave neighs/atom = 178.68250
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 = 293.271176366828, Press = 2.81068515762527
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) = 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 
   26000   -17505.199   -17505.199   -17657.215   -17657.215    294.08486    294.08486     44085.05     44085.05    76.032193    76.032193 
   27000   -17503.513   -17503.513   -17656.753   -17656.753    296.45314    296.45314    44058.214    44058.214    1555.2267    1555.2267 
Loop time of 28.8342 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.996 ns/day, 8.009 hours/ns, 34.681 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    | 28.472     | 28.472     | 28.472     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058847   | 0.058847   | 0.058847   |   0.0 |  0.20
Output  | 7.4049e-05 | 7.4049e-05 | 7.4049e-05 |   0.0 |  0.00
Modify  | 0.26725    | 0.26725    | 0.26725    |   0.0 |  0.93
Other   |            | 0.0355     |            |       |  0.12

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:      715288.0 ave      715288 max      715288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715288
Ave neighs/atom = 178.82200
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 = 293.259607891435, Press = 1.21940804556627
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) = 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 
   27000   -17503.513   -17503.513   -17656.753   -17656.753    296.45314    296.45314    44058.214    44058.214    1555.2267    1555.2267 
   28000   -17506.306   -17506.306   -17656.237   -17656.237    290.05146    290.05146    44111.161    44111.161   -1022.9094   -1022.9094 
Loop time of 28.8214 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.998 ns/day, 8.006 hours/ns, 34.696 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    | 28.46      | 28.46      | 28.46      |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058781   | 0.058781   | 0.058781   |   0.0 |  0.20
Output  | 7.3244e-05 | 7.3244e-05 | 7.3244e-05 |   0.0 |  0.00
Modify  | 0.26708    | 0.26708    | 0.26708    |   0.0 |  0.93
Other   |            | 0.03547    |            |       |  0.12

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:      715698.0 ave      715698 max      715698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715698
Ave neighs/atom = 178.92450
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 = 293.257524740195, Press = -0.482614197514574
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) = 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 
   28000   -17506.306   -17506.306   -17656.237   -17656.237    290.05146    290.05146    44111.161    44111.161   -1022.9094   -1022.9094 
   29000   -17501.957   -17501.957   -17655.804   -17655.804    297.62627    297.62627     44117.02     44117.02   -1078.9905   -1078.9905 
Loop time of 28.8178 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.998 ns/day, 8.005 hours/ns, 34.701 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    | 28.456     | 28.456     | 28.456     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058969   | 0.058969   | 0.058969   |   0.0 |  0.20
Output  | 9.185e-05  | 9.185e-05  | 9.185e-05  |   0.0 |  0.00
Modify  | 0.26711    | 0.26711    | 0.26711    |   0.0 |  0.93
Other   |            | 0.03548    |            |       |  0.12

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:      714978.0 ave      714978 max      714978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714978
Ave neighs/atom = 178.74450
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 = 293.2175087396, Press = 2.45663795294349
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) = 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 
   29000   -17501.957   -17501.957   -17655.804   -17655.804    297.62627    297.62627     44117.02     44117.02   -1078.9905   -1078.9905 
   30000   -17509.992   -17509.992    -17659.99    -17659.99    290.18176    290.18176    44007.226    44007.226    3627.5824    3627.5824 
Loop time of 28.8611 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.994 ns/day, 8.017 hours/ns, 34.649 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    | 28.5       | 28.5       | 28.5       |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058732   | 0.058732   | 0.058732   |   0.0 |  0.20
Output  | 6.8017e-05 | 6.8017e-05 | 6.8017e-05 |   0.0 |  0.00
Modify  | 0.26711    | 0.26711    | 0.26711    |   0.0 |  0.93
Other   |            | 0.03543    |            |       |  0.12

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:      714862.0 ave      714862 max      714862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714862
Ave neighs/atom = 178.71550
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 = 293.146654351049, Press = 2.53667393775124
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) = 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 
   30000   -17509.992   -17509.992    -17659.99    -17659.99    290.18176    290.18176    44007.226    44007.226    3627.5824    3627.5824 
   31000   -17503.747   -17503.747   -17654.108   -17654.108    290.88312    290.88312    44088.275    44088.275    309.69651    309.69651 
Loop time of 28.8713 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.993 ns/day, 8.020 hours/ns, 34.637 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    | 28.51      | 28.51      | 28.51      |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059004   | 0.059004   | 0.059004   |   0.0 |  0.20
Output  | 6.3999e-05 | 6.3999e-05 | 6.3999e-05 |   0.0 |  0.00
Modify  | 0.26704    | 0.26704    | 0.26704    |   0.0 |  0.92
Other   |            | 0.03541    |            |       |  0.12

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:      716170.0 ave      716170 max      716170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716170
Ave neighs/atom = 179.04250
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 = 293.111013195173, Press = -2.25281121675214
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) = 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 
   31000   -17503.747   -17503.747   -17654.108   -17654.108    290.88312    290.88312    44088.275    44088.275    309.69651    309.69651 
   32000   -17504.584   -17504.584   -17656.021   -17656.021    292.96575    292.96575    44122.364    44122.364   -1783.9997   -1783.9997 
Loop time of 28.8524 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.995 ns/day, 8.015 hours/ns, 34.659 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    | 28.491     | 28.491     | 28.491     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058614   | 0.058614   | 0.058614   |   0.0 |  0.20
Output  | 5.0366e-05 | 5.0366e-05 | 5.0366e-05 |   0.0 |  0.00
Modify  | 0.26711    | 0.26711    | 0.26711    |   0.0 |  0.93
Other   |            | 0.03543    |            |       |  0.12

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:      715638.0 ave      715638 max      715638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715638
Ave neighs/atom = 178.90950
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 = 293.102444040173, Press = 1.35308790780441
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) = 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 
   32000   -17504.584   -17504.584   -17656.021   -17656.021    292.96575    292.96575    44122.364    44122.364   -1783.9997   -1783.9997 
   33000   -17501.697   -17501.697   -17654.461   -17654.461    295.53314    295.53314    44085.147    44085.147    468.44953    468.44953 
Loop time of 28.8463 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.995 ns/day, 8.013 hours/ns, 34.666 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    | 28.485     | 28.485     | 28.485     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058975   | 0.058975   | 0.058975   |   0.0 |  0.20
Output  | 8.7236e-05 | 8.7236e-05 | 8.7236e-05 |   0.0 |  0.00
Modify  | 0.26718    | 0.26718    | 0.26718    |   0.0 |  0.93
Other   |            | 0.03548    |            |       |  0.12

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:      714974.0 ave      714974 max      714974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714974
Ave neighs/atom = 178.74350
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 = 293.124091949898, Press = 2.64135818866402
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) = 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 
   33000   -17501.697   -17501.697   -17654.461   -17654.461    295.53314    295.53314    44085.147    44085.147    468.44953    468.44953 
   34000   -17504.697   -17504.697   -17656.369   -17656.369    293.41987    293.41987    44053.535    44053.535    1470.6031    1470.6031 
Loop time of 28.8478 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.995 ns/day, 8.013 hours/ns, 34.665 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    | 28.486     | 28.486     | 28.486     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05894    | 0.05894    | 0.05894    |   0.0 |  0.20
Output  | 4.996e-05  | 4.996e-05  | 4.996e-05  |   0.0 |  0.00
Modify  | 0.26698    | 0.26698    | 0.26698    |   0.0 |  0.93
Other   |            | 0.03547    |            |       |  0.12

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:      715666.0 ave      715666 max      715666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715666
Ave neighs/atom = 178.91650
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 = 293.127901962096, Press = 0.4496956473337
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) = 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 
   34000   -17504.697   -17504.697   -17656.369   -17656.369    293.41987    293.41987    44053.535    44053.535    1470.6031    1470.6031 
   35000   -17499.453   -17499.453   -17650.499   -17650.499    292.20901    292.20901     44122.56     44122.56    -1194.647    -1194.647 
Loop time of 28.8539 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.994 ns/day, 8.015 hours/ns, 34.657 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    | 28.493     | 28.493     | 28.493     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058531   | 0.058531   | 0.058531   |   0.0 |  0.20
Output  | 5.0747e-05 | 5.0747e-05 | 5.0747e-05 |   0.0 |  0.00
Modify  | 0.26703    | 0.26703    | 0.26703    |   0.0 |  0.93
Other   |            | 0.03542    |            |       |  0.12

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:      716386.0 ave      716386 max      716386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716386
Ave neighs/atom = 179.09650
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
44090.0756954975

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0