# 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_2018_FeNiCrCoCu__MO_803527979660_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_803527979660_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 31.1406 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.775 ns/day, 8.650 hours/ns, 32.112 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.678     | 30.678     | 30.678     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070152   | 0.070152   | 0.070152   |   0.0 |  0.23
Output  | 0.00032759 | 0.00032759 | 0.00032759 |   0.0 |  0.00
Modify  | 0.33785    | 0.33785    | 0.33785    |   0.0 |  1.08
Other   |            | 0.05416    |            |       |  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 31.7386 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.722 ns/day, 8.816 hours/ns, 31.507 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.284     | 31.284     | 31.284     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071119   | 0.071119   | 0.071119   |   0.0 |  0.22
Output  | 0.00014367 | 0.00014367 | 0.00014367 |   0.0 |  0.00
Modify  | 0.32836    | 0.32836    | 0.32836    |   0.0 |  1.03
Other   |            | 0.05456    |            |       |  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:      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 31.7646 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.720 ns/day, 8.823 hours/ns, 31.482 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.327     | 31.327     | 31.327     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068632   | 0.068632   | 0.068632   |   0.0 |  0.22
Output  | 0.0002743  | 0.0002743  | 0.0002743  |   0.0 |  0.00
Modify  | 0.31865    | 0.31865    | 0.31865    |   0.0 |  1.00
Other   |            | 0.05033    |            |       |  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:      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 31.3762 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.754 ns/day, 8.716 hours/ns, 31.871 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    | 30.913     | 30.913     | 30.913     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077594   | 0.077594   | 0.077594   |   0.0 |  0.25
Output  | 0.00014641 | 0.00014641 | 0.00014641 |   0.0 |  0.00
Modify  | 0.32483    | 0.32483    | 0.32483    |   0.0 |  1.04
Other   |            | 0.06087    |            |       |  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:      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 31.709 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.725 ns/day, 8.808 hours/ns, 31.537 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    | 31.244     | 31.244     | 31.244     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075713   | 0.075713   | 0.075713   |   0.0 |  0.24
Output  | 0.00011933 | 0.00011933 | 0.00011933 |   0.0 |  0.00
Modify  | 0.33047    | 0.33047    | 0.33047    |   0.0 |  1.04
Other   |            | 0.05876    |            |       |  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:      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 31.8335 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.714 ns/day, 8.843 hours/ns, 31.413 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    | 31.355     | 31.355     | 31.355     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075751   | 0.075751   | 0.075751   |   0.0 |  0.24
Output  | 0.0001146  | 0.0001146  | 0.0001146  |   0.0 |  0.00
Modify  | 0.34409    | 0.34409    | 0.34409    |   0.0 |  1.08
Other   |            | 0.05867    |            |       |  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:      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 31.9715 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.702 ns/day, 8.881 hours/ns, 31.278 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    | 31.527     | 31.527     | 31.527     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068283   | 0.068283   | 0.068283   |   0.0 |  0.21
Output  | 7.9674e-05 | 7.9674e-05 | 7.9674e-05 |   0.0 |  0.00
Modify  | 0.32628    | 0.32628    | 0.32628    |   0.0 |  1.02
Other   |            | 0.04954    |            |       |  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:      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 31.9733 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.702 ns/day, 8.881 hours/ns, 31.276 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    | 31.52      | 31.52      | 31.52      |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069744   | 0.069744   | 0.069744   |   0.0 |  0.22
Output  | 0.00011917 | 0.00011917 | 0.00011917 |   0.0 |  0.00
Modify  | 0.33237    | 0.33237    | 0.33237    |   0.0 |  1.04
Other   |            | 0.05115    |            |       |  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:      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 31.7948 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.717 ns/day, 8.832 hours/ns, 31.452 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    | 31.341     | 31.341     | 31.341     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070616   | 0.070616   | 0.070616   |   0.0 |  0.22
Output  | 8.0604e-05 | 8.0604e-05 | 8.0604e-05 |   0.0 |  0.00
Modify  | 0.33071    | 0.33071    | 0.33071    |   0.0 |  1.04
Other   |            | 0.05291    |            |       |  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:      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 31.3083 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.760 ns/day, 8.697 hours/ns, 31.940 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    | 30.866     | 30.866     | 30.866     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068275   | 0.068275   | 0.068275   |   0.0 |  0.22
Output  | 0.00010203 | 0.00010203 | 0.00010203 |   0.0 |  0.00
Modify  | 0.32187    | 0.32187    | 0.32187    |   0.0 |  1.03
Other   |            | 0.05168    |            |       |  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:      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 30.4711 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.835 ns/day, 8.464 hours/ns, 32.818 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    | 30.054     | 30.054     | 30.054     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066627   | 0.066627   | 0.066627   |   0.0 |  0.22
Output  | 7.9395e-05 | 7.9395e-05 | 7.9395e-05 |   0.0 |  0.00
Modify  | 0.30427    | 0.30427    | 0.30427    |   0.0 |  1.00
Other   |            | 0.04569    |            |       |  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:      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 31.7983 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.717 ns/day, 8.833 hours/ns, 31.448 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.329     | 31.329     | 31.329     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074937   | 0.074937   | 0.074937   |   0.0 |  0.24
Output  | 0.00011327 | 0.00011327 | 0.00011327 |   0.0 |  0.00
Modify  | 0.33716    | 0.33716    | 0.33716    |   0.0 |  1.06
Other   |            | 0.0572     |            |       |  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:      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 31.528 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.740 ns/day, 8.758 hours/ns, 31.718 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    | 31.076     | 31.076     | 31.076     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071979   | 0.071979   | 0.071979   |   0.0 |  0.23
Output  | 0.00011288 | 0.00011288 | 0.00011288 |   0.0 |  0.00
Modify  | 0.32532    | 0.32532    | 0.32532    |   0.0 |  1.03
Other   |            | 0.05481    |            |       |  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:      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 31.9462 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.705 ns/day, 8.874 hours/ns, 31.303 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    | 31.491     | 31.491     | 31.491     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069948   | 0.069948   | 0.069948   |   0.0 |  0.22
Output  | 0.0003349  | 0.0003349  | 0.0003349  |   0.0 |  0.00
Modify  | 0.33211    | 0.33211    | 0.33211    |   0.0 |  1.04
Other   |            | 0.05259    |            |       |  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:      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 31.154 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.773 ns/day, 8.654 hours/ns, 32.099 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    | 30.715     | 30.715     | 30.715     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067888   | 0.067888   | 0.067888   |   0.0 |  0.22
Output  | 0.00011247 | 0.00011247 | 0.00011247 |   0.0 |  0.00
Modify  | 0.3185     | 0.3185     | 0.3185     |   0.0 |  1.02
Other   |            | 0.05214    |            |       |  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:      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 32.0721 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.694 ns/day, 8.909 hours/ns, 31.180 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    | 31.612     | 31.612     | 31.612     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071138   | 0.071138   | 0.071138   |   0.0 |  0.22
Output  | 0.00011057 | 0.00011057 | 0.00011057 |   0.0 |  0.00
Modify  | 0.33624    | 0.33624    | 0.33624    |   0.0 |  1.05
Other   |            | 0.05295    |            |       |  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:      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 31.8578 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.712 ns/day, 8.849 hours/ns, 31.390 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    | 31.407     | 31.407     | 31.407     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069455   | 0.069455   | 0.069455   |   0.0 |  0.22
Output  | 0.00012597 | 0.00012597 | 0.00012597 |   0.0 |  0.00
Modify  | 0.3305     | 0.3305     | 0.3305     |   0.0 |  1.04
Other   |            | 0.05043    |            |       |  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:      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 31.6155 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.733 ns/day, 8.782 hours/ns, 31.630 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    | 31.165     | 31.165     | 31.165     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069864   | 0.069864   | 0.069864   |   0.0 |  0.22
Output  | 0.00011164 | 0.00011164 | 0.00011164 |   0.0 |  0.00
Modify  | 0.32659    | 0.32659    | 0.32659    |   0.0 |  1.03
Other   |            | 0.05442    |            |       |  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:      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 30.8139 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.804 ns/day, 8.559 hours/ns, 32.453 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    | 30.378     | 30.378     | 30.378     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06692    | 0.06692    | 0.06692    |   0.0 |  0.22
Output  | 0.00011875 | 0.00011875 | 0.00011875 |   0.0 |  0.00
Modify  | 0.31463    | 0.31463    | 0.31463    |   0.0 |  1.02
Other   |            | 0.05386    |            |       |  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:      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 31.2148 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.768 ns/day, 8.671 hours/ns, 32.036 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    | 30.767     | 30.767     | 30.767     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068543   | 0.068543   | 0.068543   |   0.0 |  0.22
Output  | 0.00010632 | 0.00010632 | 0.00010632 |   0.0 |  0.00
Modify  | 0.32593    | 0.32593    | 0.32593    |   0.0 |  1.04
Other   |            | 0.05324    |            |       |  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:      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 30.5623 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.827 ns/day, 8.490 hours/ns, 32.720 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    | 30.129     | 30.129     | 30.129     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067006   | 0.067006   | 0.067006   |   0.0 |  0.22
Output  | 0.00023592 | 0.00023592 | 0.00023592 |   0.0 |  0.00
Modify  | 0.31305    | 0.31305    | 0.31305    |   0.0 |  1.02
Other   |            | 0.05268    |            |       |  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:      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 31.2494 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.765 ns/day, 8.680 hours/ns, 32.001 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    | 30.802     | 30.802     | 30.802     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06894    | 0.06894    | 0.06894    |   0.0 |  0.22
Output  | 9.9455e-05 | 9.9455e-05 | 9.9455e-05 |   0.0 |  0.00
Modify  | 0.3255     | 0.3255     | 0.3255     |   0.0 |  1.04
Other   |            | 0.05261    |            |       |  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:      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 31.8701 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.711 ns/day, 8.853 hours/ns, 31.377 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    | 31.389     | 31.389     | 31.389     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078406   | 0.078406   | 0.078406   |   0.0 |  0.25
Output  | 0.00020168 | 0.00020168 | 0.00020168 |   0.0 |  0.00
Modify  | 0.33971    | 0.33971    | 0.33971    |   0.0 |  1.07
Other   |            | 0.06297    |            |       |  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:      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 31.6961 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.726 ns/day, 8.804 hours/ns, 31.550 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    | 31.244     | 31.244     | 31.244     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070155   | 0.070155   | 0.070155   |   0.0 |  0.22
Output  | 0.00023706 | 0.00023706 | 0.00023706 |   0.0 |  0.00
Modify  | 0.33255    | 0.33255    | 0.33255    |   0.0 |  1.05
Other   |            | 0.0494     |            |       |  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:      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 31.834 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.714 ns/day, 8.843 hours/ns, 31.413 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    | 31.373     | 31.373     | 31.373     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071422   | 0.071422   | 0.071422   |   0.0 |  0.22
Output  | 0.00011093 | 0.00011093 | 0.00011093 |   0.0 |  0.00
Modify  | 0.33479    | 0.33479    | 0.33479    |   0.0 |  1.05
Other   |            | 0.05428    |            |       |  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:      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 31.6879 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.727 ns/day, 8.802 hours/ns, 31.558 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    | 31.226     | 31.226     | 31.226     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072989   | 0.072989   | 0.072989   |   0.0 |  0.23
Output  | 0.0002381  | 0.0002381  | 0.0002381  |   0.0 |  0.00
Modify  | 0.33245    | 0.33245    | 0.33245    |   0.0 |  1.05
Other   |            | 0.05583    |            |       |  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:      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 30.5887 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.825 ns/day, 8.497 hours/ns, 32.692 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    | 30.168     | 30.168     | 30.168     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065405   | 0.065405   | 0.065405   |   0.0 |  0.21
Output  | 0.00011565 | 0.00011565 | 0.00011565 |   0.0 |  0.00
Modify  | 0.30822    | 0.30822    | 0.30822    |   0.0 |  1.01
Other   |            | 0.04663    |            |       |  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:      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 29.5588 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.923 ns/day, 8.211 hours/ns, 33.831 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 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061064   | 0.061064   | 0.061064   |   0.0 |  0.21
Output  | 0.00010691 | 0.00010691 | 0.00010691 |   0.0 |  0.00
Modify  | 0.28501    | 0.28501    | 0.28501    |   0.0 |  0.96
Other   |            | 0.03961    |            |       |  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:      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 29.457 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.933 ns/day, 8.182 hours/ns, 33.948 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    | 29.075     | 29.075     | 29.075     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060737   | 0.060737   | 0.060737   |   0.0 |  0.21
Output  | 7.5842e-05 | 7.5842e-05 | 7.5842e-05 |   0.0 |  0.00
Modify  | 0.2819     | 0.2819     | 0.2819     |   0.0 |  0.96
Other   |            | 0.03883    |            |       |  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:      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 29.8544 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.894 ns/day, 8.293 hours/ns, 33.496 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    | 29.464     | 29.464     | 29.464     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061589   | 0.061589   | 0.061589   |   0.0 |  0.21
Output  | 0.0002268  | 0.0002268  | 0.0002268  |   0.0 |  0.00
Modify  | 0.28852    | 0.28852    | 0.28852    |   0.0 |  0.97
Other   |            | 0.03969    |            |       |  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:      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 29.4653 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.932 ns/day, 8.185 hours/ns, 33.938 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    | 29.082     | 29.082     | 29.082     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061221   | 0.061221   | 0.061221   |   0.0 |  0.21
Output  | 9.4314e-05 | 9.4314e-05 | 9.4314e-05 |   0.0 |  0.00
Modify  | 0.28297    | 0.28297    | 0.28297    |   0.0 |  0.96
Other   |            | 0.03889    |            |       |  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:      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 29.0535 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.974 ns/day, 8.070 hours/ns, 34.419 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    | 28.684     | 28.684     | 28.684     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059591   | 0.059591   | 0.059591   |   0.0 |  0.21
Output  | 0.00010364 | 0.00010364 | 0.00010364 |   0.0 |  0.00
Modify  | 0.27211    | 0.27211    | 0.27211    |   0.0 |  0.94
Other   |            | 0.03753    |            |       |  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:      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 29.4241 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.936 ns/day, 8.173 hours/ns, 33.986 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    | 29.043     | 29.043     | 29.043     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061236   | 0.061236   | 0.061236   |   0.0 |  0.21
Output  | 0.00011148 | 0.00011148 | 0.00011148 |   0.0 |  0.00
Modify  | 0.2801     | 0.2801     | 0.2801     |   0.0 |  0.95
Other   |            | 0.03921    |            |       |  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:      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 29.2192 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.957 ns/day, 8.116 hours/ns, 34.224 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    | 28.846     | 28.846     | 28.846     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060317   | 0.060317   | 0.060317   |   0.0 |  0.21
Output  | 0.00010105 | 0.00010105 | 0.00010105 |   0.0 |  0.00
Modify  | 0.27524    | 0.27524    | 0.27524    |   0.0 |  0.94
Other   |            | 0.03799    |            |       |  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:      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 29.3241 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.946 ns/day, 8.146 hours/ns, 34.102 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    | 28.944     | 28.944     | 28.944     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060602   | 0.060602   | 0.060602   |   0.0 |  0.21
Output  | 7.2975e-05 | 7.2975e-05 | 7.2975e-05 |   0.0 |  0.00
Modify  | 0.27924    | 0.27924    | 0.27924    |   0.0 |  0.95
Other   |            | 0.03965    |            |       |  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:      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