# 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 3.520013511180878*${_u_distance}
variable latticeconst_converted equal 3.520013511180878*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52001351118088
Lattice spacing in x,y,z = 3.5200135 3.5200135 3.5200135
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 (35.200135 35.200135 35.200135)
  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 (35.200135 35.200135 35.200135)
  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_BelandLuOsetskiy_2016_CoNi__MO_871937946490_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 43614.7102287345    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.7102287345/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.7102287345/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.7102287345/(1*1*${_u_distance})
variable      V0_metal equal 43614.7102287345/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.7102287345*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.7102287345 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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_871937946490_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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17665.634   -17665.634    -17796.49    -17796.49       253.15       253.15     43614.71     43614.71    3204.7604    3204.7604 
    1000   -17525.186   -17525.186   -17656.076   -17656.076     253.2156     253.2156    43923.335    43923.335   -1680.3038   -1680.3038 
Loop time of 35.0704 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.464 ns/day, 9.742 hours/ns, 28.514 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    | 34.679     | 34.679     | 34.679     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06421    | 0.06421    | 0.06421    |   0.0 |  0.18
Output  | 0.00017307 | 0.00017307 | 0.00017307 |   0.0 |  0.00
Modify  | 0.28234    | 0.28234    | 0.28234    |   0.0 |  0.81
Other   |            | 0.04505    |            |       |  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:      896000.0 ave      896000 max      896000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 896000
Ave neighs/atom = 224.00000
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17525.186   -17525.186   -17656.076   -17656.076     253.2156     253.2156    43923.335    43923.335   -1680.3038   -1680.3038 
    2000   -17534.715   -17534.715    -17658.93    -17658.93    240.30126    240.30126    43850.126    43850.126    732.32666    732.32666 
Loop time of 37.4431 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.307 ns/day, 10.401 hours/ns, 26.707 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    | 37.001     | 37.001     | 37.001     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080954   | 0.080954   | 0.080954   |   0.0 |  0.22
Output  | 0.00014261 | 0.00014261 | 0.00014261 |   0.0 |  0.00
Modify  | 0.30806    | 0.30806    | 0.30806    |   0.0 |  0.82
Other   |            | 0.05308    |            |       |  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:      899830.0 ave      899830 max      899830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899830
Ave neighs/atom = 224.95750
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17534.715   -17534.715    -17658.93    -17658.93    240.30126    240.30126    43850.126    43850.126    732.32666    732.32666 
    3000   -17531.857   -17531.857   -17666.759   -17666.759     260.9782     260.9782    43879.855    43879.855   -504.36712   -504.36712 
Loop time of 37.578 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.299 ns/day, 10.438 hours/ns, 26.611 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.153     | 37.153     | 37.153     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069403   | 0.069403   | 0.069403   |   0.0 |  0.18
Output  | 0.00013312 | 0.00013312 | 0.00013312 |   0.0 |  0.00
Modify  | 0.30375    | 0.30375    | 0.30375    |   0.0 |  0.81
Other   |            | 0.05187    |            |       |  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:      900378.0 ave      900378 max      900378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900378
Ave neighs/atom = 225.09450
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17531.857   -17531.857   -17666.759   -17666.759     260.9782     260.9782    43879.855    43879.855   -504.36712   -504.36712 
    4000   -17531.081   -17531.081   -17660.926   -17660.926    251.19575    251.19575    43881.405    43881.405   -228.95645   -228.95645 
Loop time of 36.6332 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.359 ns/day, 10.176 hours/ns, 27.298 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    | 36.234     | 36.234     | 36.234     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065914   | 0.065914   | 0.065914   |   0.0 |  0.18
Output  | 0.00013564 | 0.00013564 | 0.00013564 |   0.0 |  0.00
Modify  | 0.28586    | 0.28586    | 0.28586    |   0.0 |  0.78
Other   |            | 0.0478     |            |       |  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:      899540.0 ave      899540 max      899540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899540
Ave neighs/atom = 224.88500
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17531.081   -17531.081   -17660.926   -17660.926    251.19575    251.19575    43881.405    43881.405   -228.95645   -228.95645 
    5000    -17534.46    -17534.46    -17664.92    -17664.92    252.38461    252.38461    43848.282    43848.282    645.56643    645.56643 
Loop time of 36.4882 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.368 ns/day, 10.136 hours/ns, 27.406 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    | 36.091     | 36.091     | 36.091     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065177   | 0.065177   | 0.065177   |   0.0 |  0.18
Output  | 0.00010061 | 0.00010061 | 0.00010061 |   0.0 |  0.00
Modify  | 0.2851     | 0.2851     | 0.2851     |   0.0 |  0.78
Other   |            | 0.04666    |            |       |  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:      900408.0 ave      900408 max      900408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900408
Ave neighs/atom = 225.10200
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 = 251.356164975411, Press = 137.302526953626
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -17534.46    -17534.46    -17664.92    -17664.92    252.38461    252.38461    43848.282    43848.282    645.56643    645.56643 
    6000   -17530.043   -17530.043   -17660.601   -17660.601    252.57397    252.57397    43909.724    43909.724   -1522.4519   -1522.4519 
Loop time of 36.2785 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.382 ns/day, 10.077 hours/ns, 27.565 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    | 35.879     | 35.879     | 35.879     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064747   | 0.064747   | 0.064747   |   0.0 |  0.18
Output  | 9.7673e-05 | 9.7673e-05 | 9.7673e-05 |   0.0 |  0.00
Modify  | 0.28911    | 0.28911    | 0.28911    |   0.0 |  0.80
Other   |            | 0.04567    |            |       |  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:      900054.0 ave      900054 max      900054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900054
Ave neighs/atom = 225.01350
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 = 252.796421099292, Press = -6.53232271416067
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17530.043   -17530.043   -17660.601   -17660.601    252.57397    252.57397    43909.724    43909.724   -1522.4519   -1522.4519 
    7000   -17535.155   -17535.155   -17663.681   -17663.681    248.64279    248.64279    43817.529    43817.529    1906.6023    1906.6023 
Loop time of 36.2992 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.380 ns/day, 10.083 hours/ns, 27.549 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    | 35.9       | 35.9       | 35.9       |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064608   | 0.064608   | 0.064608   |   0.0 |  0.18
Output  | 9.5425e-05 | 9.5425e-05 | 9.5425e-05 |   0.0 |  0.00
Modify  | 0.28966    | 0.28966    | 0.28966    |   0.0 |  0.80
Other   |            | 0.04467    |            |       |  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:      900104.0 ave      900104 max      900104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900104
Ave neighs/atom = 225.02600
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 = 252.999152405039, Press = -4.62007197009831
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17535.155   -17535.155   -17663.681   -17663.681    248.64279    248.64279    43817.529    43817.529    1906.6023    1906.6023 
    8000   -17531.756   -17531.756   -17663.676   -17663.676    255.20804    255.20804    43917.046    43917.046   -1873.4774   -1873.4774 
Loop time of 36.2853 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.381 ns/day, 10.079 hours/ns, 27.559 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    | 35.888     | 35.888     | 35.888     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064276   | 0.064276   | 0.064276   |   0.0 |  0.18
Output  | 9.7955e-05 | 9.7955e-05 | 9.7955e-05 |   0.0 |  0.00
Modify  | 0.28921    | 0.28921    | 0.28921    |   0.0 |  0.80
Other   |            | 0.04364    |            |       |  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:      900596.0 ave      900596 max      900596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900596
Ave neighs/atom = 225.14900
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 = 252.995255366191, Press = 9.39978868055018
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17531.756   -17531.756   -17663.676   -17663.676    255.20804    255.20804    43917.046    43917.046   -1873.4774   -1873.4774 
    9000    -17532.96    -17532.96   -17663.704   -17663.704    252.93135    252.93135    43859.754    43859.754      354.105      354.105 
Loop time of 36.525 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.366 ns/day, 10.146 hours/ns, 27.379 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    | 36.123     | 36.123     | 36.123     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064615   | 0.064615   | 0.064615   |   0.0 |  0.18
Output  | 0.00010417 | 0.00010417 | 0.00010417 |   0.0 |  0.00
Modify  | 0.29341    | 0.29341    | 0.29341    |   0.0 |  0.80
Other   |            | 0.04382    |            |       |  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:      899844.0 ave      899844 max      899844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899844
Ave neighs/atom = 224.96100
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 = 253.339758777417, Press = -4.20101801555256
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -17532.96    -17532.96   -17663.704   -17663.704    252.93135    252.93135    43859.754    43859.754      354.105      354.105 
   10000   -17530.155   -17530.155   -17661.729   -17661.729    254.53873    254.53873    43869.691    43869.691    15.165176    15.165176 
Loop time of 36.2169 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.386 ns/day, 10.060 hours/ns, 27.611 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    | 35.823     | 35.823     | 35.823     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063932   | 0.063932   | 0.063932   |   0.0 |  0.18
Output  | 0.0002218  | 0.0002218  | 0.0002218  |   0.0 |  0.00
Modify  | 0.28654    | 0.28654    | 0.28654    |   0.0 |  0.79
Other   |            | 0.04344    |            |       |  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:      900160.0 ave      900160 max      900160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900160
Ave neighs/atom = 225.04000
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 = 253.388727086969, Press = 2.01169678960654
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17530.155   -17530.155   -17661.729   -17661.729    254.53873    254.53873    43869.691    43869.691    15.165176    15.165176 
   11000   -17532.241   -17532.241   -17662.163   -17662.163    251.34195    251.34195    43868.577    43868.577    87.908533    87.908533 
Loop time of 36.124 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.392 ns/day, 10.034 hours/ns, 27.682 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    | 35.729     | 35.729     | 35.729     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063702   | 0.063702   | 0.063702   |   0.0 |  0.18
Output  | 9.8901e-05 | 9.8901e-05 | 9.8901e-05 |   0.0 |  0.00
Modify  | 0.28715    | 0.28715    | 0.28715    |   0.0 |  0.79
Other   |            | 0.04372    |            |       |  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:      900094.0 ave      900094 max      900094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900094
Ave neighs/atom = 225.02350
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 = 253.327372756153, Press = -1.20589459839983
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17532.241   -17532.241   -17662.163   -17662.163    251.34195    251.34195    43868.577    43868.577    87.908533    87.908533 
   12000   -17530.797   -17530.797   -17662.736   -17662.736    255.24528    255.24528    43880.059    43880.059   -366.31702   -366.31702 
Loop time of 36.1748 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.388 ns/day, 10.049 hours/ns, 27.644 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    | 35.78      | 35.78      | 35.78      |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063829   | 0.063829   | 0.063829   |   0.0 |  0.18
Output  | 9.6501e-05 | 9.6501e-05 | 9.6501e-05 |   0.0 |  0.00
Modify  | 0.28744    | 0.28744    | 0.28744    |   0.0 |  0.79
Other   |            | 0.04369    |            |       |  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:      900068.0 ave      900068 max      900068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900068
Ave neighs/atom = 225.01700
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 = 253.579953373866, Press = 1.89256144549564
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17530.797   -17530.797   -17662.736   -17662.736    255.24528    255.24528    43880.059    43880.059   -366.31702   -366.31702 
   13000   -17530.622   -17530.622   -17664.731   -17664.731    259.44468    259.44468    43868.669    43868.669    188.26344    188.26344 
Loop time of 36.1688 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.389 ns/day, 10.047 hours/ns, 27.648 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    | 35.774     | 35.774     | 35.774     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063701   | 0.063701   | 0.063701   |   0.0 |  0.18
Output  | 9.8904e-05 | 9.8904e-05 | 9.8904e-05 |   0.0 |  0.00
Modify  | 0.28662    | 0.28662    | 0.28662    |   0.0 |  0.79
Other   |            | 0.04402    |            |       |  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:      899892.0 ave      899892 max      899892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899892
Ave neighs/atom = 224.97300
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 = 253.591898204668, Press = -2.86251008850468
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17530.622   -17530.622   -17664.731   -17664.731    259.44468    259.44468    43868.669    43868.669    188.26344    188.26344 
   14000   -17533.332   -17533.332   -17662.008   -17662.008    248.93229    248.93229    43854.921    43854.921    707.34399    707.34399 
Loop time of 36.19 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.387 ns/day, 10.053 hours/ns, 27.632 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    | 35.796     | 35.796     | 35.796     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064117   | 0.064117   | 0.064117   |   0.0 |  0.18
Output  | 9.8063e-05 | 9.8063e-05 | 9.8063e-05 |   0.0 |  0.00
Modify  | 0.28637    | 0.28637    | 0.28637    |   0.0 |  0.79
Other   |            | 0.04347    |            |       |  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:      899798.0 ave      899798 max      899798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899798
Ave neighs/atom = 224.94950
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 = 253.638538255267, Press = 2.50815281731074
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17533.332   -17533.332   -17662.008   -17662.008    248.93229    248.93229    43854.921    43854.921    707.34399    707.34399 
   15000   -17534.705   -17534.705   -17664.343   -17664.343    250.79363    250.79363    43897.996    43897.996    -1133.581    -1133.581 
Loop time of 36.2174 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.386 ns/day, 10.060 hours/ns, 27.611 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    | 35.823     | 35.823     | 35.823     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063851   | 0.063851   | 0.063851   |   0.0 |  0.18
Output  | 8.7767e-05 | 8.7767e-05 | 8.7767e-05 |   0.0 |  0.00
Modify  | 0.28751    | 0.28751    | 0.28751    |   0.0 |  0.79
Other   |            | 0.04328    |            |       |  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:      900020.0 ave      900020 max      900020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900020
Ave neighs/atom = 225.00500
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 = 253.593471608269, Press = -3.61668180922514
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17534.705   -17534.705   -17664.343   -17664.343    250.79363    250.79363    43897.996    43897.996    -1133.581    -1133.581 
   16000   -17531.042   -17531.042   -17662.722   -17662.722    254.74407    254.74407    43821.739    43821.739    2030.4815    2030.4815 
Loop time of 35.9802 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.401 ns/day, 9.995 hours/ns, 27.793 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    | 35.59      | 35.59      | 35.59      |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063076   | 0.063076   | 0.063076   |   0.0 |  0.18
Output  | 8.546e-05  | 8.546e-05  | 8.546e-05  |   0.0 |  0.00
Modify  | 0.28334    | 0.28334    | 0.28334    |   0.0 |  0.79
Other   |            | 0.04333    |            |       |  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:      899474.0 ave      899474 max      899474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899474
Ave neighs/atom = 224.86850
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 = 253.649234179908, Press = 3.50608233145328
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17531.042   -17531.042   -17662.722   -17662.722    254.74407    254.74407    43821.739    43821.739    2030.4815    2030.4815 
   17000   -17529.834   -17529.834   -17664.144   -17664.144    259.83292    259.83292    43925.415    43925.415   -2108.6608   -2108.6608 
Loop time of 35.332 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.445 ns/day, 9.814 hours/ns, 28.303 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    | 34.954     | 34.954     | 34.954     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061511   | 0.061511   | 0.061511   |   0.0 |  0.17
Output  | 6.606e-05  | 6.606e-05  | 6.606e-05  |   0.0 |  0.00
Modify  | 0.27662    | 0.27662    | 0.27662    |   0.0 |  0.78
Other   |            | 0.04017    |            |       |  0.11

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:      900182.0 ave      900182 max      900182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900182
Ave neighs/atom = 225.04550
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 = 253.688098058859, Press = -1.2897046363325
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17529.834   -17529.834   -17664.144   -17664.144    259.83292    259.83292    43925.415    43925.415   -2108.6608   -2108.6608 
   18000   -17533.681   -17533.681   -17663.033   -17663.033    250.24033    250.24033    43846.603    43846.603    909.55143    909.55143 
Loop time of 35.2377 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.452 ns/day, 9.788 hours/ns, 28.379 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    | 34.861     | 34.861     | 34.861     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061455   | 0.061455   | 0.061455   |   0.0 |  0.17
Output  | 8.6694e-05 | 8.6694e-05 | 8.6694e-05 |   0.0 |  0.00
Modify  | 0.27524    | 0.27524    | 0.27524    |   0.0 |  0.78
Other   |            | 0.04021    |            |       |  0.11

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:      899422.0 ave      899422 max      899422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899422
Ave neighs/atom = 224.85550
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 = 253.704871084607, Press = -0.0292605187653169
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17533.681   -17533.681   -17663.033   -17663.033    250.24033    250.24033    43846.603    43846.603    909.55143    909.55143 
   19000   -17531.834   -17531.834   -17663.356   -17663.356    254.43776    254.43776    43892.232    43892.232   -842.20642   -842.20642 
Loop time of 36.429 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.372 ns/day, 10.119 hours/ns, 27.451 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    | 36.01      | 36.01      | 36.01      |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065326   | 0.065326   | 0.065326   |   0.0 |  0.18
Output  | 8.534e-05  | 8.534e-05  | 8.534e-05  |   0.0 |  0.00
Modify  | 0.30403    | 0.30403    | 0.30403    |   0.0 |  0.83
Other   |            | 0.04904    |            |       |  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:      900024.0 ave      900024 max      900024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900024
Ave neighs/atom = 225.00600
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 = 253.647147608668, Press = 0.556865048865332
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17531.834   -17531.834   -17663.356   -17663.356    254.43776    254.43776    43892.232    43892.232   -842.20642   -842.20642 
   20000   -17534.855   -17534.855   -17661.815   -17661.815    245.61168    245.61168    43856.653    43856.653    553.04488    553.04488 
Loop time of 35.3904 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.441 ns/day, 9.831 hours/ns, 28.256 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    | 35.008     | 35.008     | 35.008     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062252   | 0.062252   | 0.062252   |   0.0 |  0.18
Output  | 6.5945e-05 | 6.5945e-05 | 6.5945e-05 |   0.0 |  0.00
Modify  | 0.2785     | 0.2785     | 0.2785     |   0.0 |  0.79
Other   |            | 0.04203    |            |       |  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:      899756.0 ave      899756 max      899756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899756
Ave neighs/atom = 224.93900
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 = 253.506741900569, Press = -1.40127955657459
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17534.855   -17534.855   -17661.815   -17661.815    245.61168    245.61168    43856.653    43856.653    553.04488    553.04488 
   21000   -17531.714   -17531.714   -17663.999   -17663.999    255.91322    255.91322    43887.716    43887.716   -620.73329   -620.73329 
Loop time of 35.2552 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.451 ns/day, 9.793 hours/ns, 28.365 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    | 34.878     | 34.878     | 34.878     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061423   | 0.061423   | 0.061423   |   0.0 |  0.17
Output  | 8.4892e-05 | 8.4892e-05 | 8.4892e-05 |   0.0 |  0.00
Modify  | 0.27522    | 0.27522    | 0.27522    |   0.0 |  0.78
Other   |            | 0.04077    |            |       |  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:      900008.0 ave      900008 max      900008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900008
Ave neighs/atom = 225.00200
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 = 253.464963432432, Press = 2.55837734531922
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17531.714   -17531.714   -17663.999   -17663.999    255.91322    255.91322    43887.716    43887.716   -620.73329   -620.73329 
   22000   -17531.305   -17531.305   -17661.697   -17661.697    252.25257    252.25257    43867.105    43867.105    247.67707    247.67707 
Loop time of 35.3353 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.445 ns/day, 9.815 hours/ns, 28.300 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    | 34.955     | 34.955     | 34.955     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061758   | 0.061758   | 0.061758   |   0.0 |  0.17
Output  | 9.5243e-05 | 9.5243e-05 | 9.5243e-05 |   0.0 |  0.00
Modify  | 0.27755    | 0.27755    | 0.27755    |   0.0 |  0.79
Other   |            | 0.04075    |            |       |  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:      899762.0 ave      899762 max      899762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899762
Ave neighs/atom = 224.94050
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 = 253.354492159846, Press = -3.93435868205051
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17531.305   -17531.305   -17661.697   -17661.697    252.25257    252.25257    43867.105    43867.105    247.67707    247.67707 
   23000   -17533.453   -17533.453   -17663.345   -17663.345    251.28454    251.28454    43851.072    43851.072    768.97522    768.97522 
Loop time of 35.316 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.446 ns/day, 9.810 hours/ns, 28.316 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    | 34.938     | 34.938     | 34.938     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061396   | 0.061396   | 0.061396   |   0.0 |  0.17
Output  | 9.9558e-05 | 9.9558e-05 | 9.9558e-05 |   0.0 |  0.00
Modify  | 0.27567    | 0.27567    | 0.27567    |   0.0 |  0.78
Other   |            | 0.04057    |            |       |  0.11

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:      900180.0 ave      900180 max      900180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900180
Ave neighs/atom = 225.04500
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 = 253.382209205158, Press = 2.74785323610488
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17533.453   -17533.453   -17663.345   -17663.345    251.28454    251.28454    43851.072    43851.072    768.97522    768.97522 
   24000   -17528.288   -17528.288    -17660.07    -17660.07    254.94221    254.94221    43900.842    43900.842   -994.15447   -994.15447 
Loop time of 35.3014 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.447 ns/day, 9.806 hours/ns, 28.327 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    | 34.925     | 34.925     | 34.925     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061273   | 0.061273   | 0.061273   |   0.0 |  0.17
Output  | 8.5516e-05 | 8.5516e-05 | 8.5516e-05 |   0.0 |  0.00
Modify  | 0.27515    | 0.27515    | 0.27515    |   0.0 |  0.78
Other   |            | 0.04032    |            |       |  0.11

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:      900074.0 ave      900074 max      900074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900074
Ave neighs/atom = 225.01850
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 = 253.465311704063, Press = -1.53337643938009
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17528.288   -17528.288    -17660.07    -17660.07    254.94221    254.94221    43900.842    43900.842   -994.15447   -994.15447 
   25000   -17533.465   -17533.465   -17663.008   -17663.008    250.60837    250.60837    43839.816    43839.816    1198.6697    1198.6697 
Loop time of 35.4814 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.435 ns/day, 9.856 hours/ns, 28.184 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    | 35.098     | 35.098     | 35.098     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062078   | 0.062078   | 0.062078   |   0.0 |  0.17
Output  | 6.5911e-05 | 6.5911e-05 | 6.5911e-05 |   0.0 |  0.00
Modify  | 0.27964    | 0.27964    | 0.27964    |   0.0 |  0.79
Other   |            | 0.04154    |            |       |  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:      899838.0 ave      899838 max      899838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899838
Ave neighs/atom = 224.95950
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 = 253.473306599545, Press = 0.673898500006416
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17533.465   -17533.465   -17663.008   -17663.008    250.60837    250.60837    43839.816    43839.816    1198.6697    1198.6697 
   26000   -17530.118   -17530.118   -17662.824   -17662.824    256.72831    256.72831    43912.698    43912.698   -1647.6296   -1647.6296 
Loop time of 35.484 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.435 ns/day, 9.857 hours/ns, 28.182 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    | 35.101     | 35.101     | 35.101     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061985   | 0.061985   | 0.061985   |   0.0 |  0.17
Output  | 8.485e-05  | 8.485e-05  | 8.485e-05  |   0.0 |  0.00
Modify  | 0.27976    | 0.27976    | 0.27976    |   0.0 |  0.79
Other   |            | 0.04094    |            |       |  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:      900164.0 ave      900164 max      900164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900164
Ave neighs/atom = 225.04100
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 = 253.463865372056, Press = 0.0205802860852441
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17530.118   -17530.118   -17662.824   -17662.824    256.72831    256.72831    43912.698    43912.698   -1647.6296   -1647.6296 
   27000   -17535.064   -17535.064   -17666.759   -17666.759    254.77394    254.77394    43786.778    43786.778    3168.9345    3168.9345 
Loop time of 35.3049 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.447 ns/day, 9.807 hours/ns, 28.325 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    | 34.925     | 34.925     | 34.925     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06159    | 0.06159    | 0.06159    |   0.0 |  0.17
Output  | 8.5241e-05 | 8.5241e-05 | 8.5241e-05 |   0.0 |  0.00
Modify  | 0.27751    | 0.27751    | 0.27751    |   0.0 |  0.79
Other   |            | 0.04031    |            |       |  0.11

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:      899792.0 ave      899792 max      899792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899792
Ave neighs/atom = 224.94800
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 = 253.412420223522, Press = -1.52696628670753
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17535.064   -17535.064   -17666.759   -17666.759    254.77394    254.77394    43786.778    43786.778    3168.9345    3168.9345 
   28000   -17532.112   -17532.112   -17662.504   -17662.504    252.25334    252.25334     43911.83     43911.83   -1588.7105   -1588.7105 
Loop time of 35.2368 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.452 ns/day, 9.788 hours/ns, 28.379 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    | 34.866     | 34.866     | 34.866     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06077    | 0.06077    | 0.06077    |   0.0 |  0.17
Output  | 6.6941e-05 | 6.6941e-05 | 6.6941e-05 |   0.0 |  0.00
Modify  | 0.27206    | 0.27206    | 0.27206    |   0.0 |  0.77
Other   |            | 0.03817    |            |       |  0.11

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:      900566.0 ave      900566 max      900566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900566
Ave neighs/atom = 225.14150
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 = 253.411050473886, Press = 1.68606426531656
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17532.112   -17532.112   -17662.504   -17662.504    252.25334    252.25334     43911.83     43911.83   -1588.7105   -1588.7105 
   29000   -17533.419   -17533.419   -17664.424   -17664.424    253.43765    253.43765    43851.613    43851.613    719.94683    719.94683 
Loop time of 35.1959 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.455 ns/day, 9.777 hours/ns, 28.412 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    | 34.825     | 34.825     | 34.825     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06068    | 0.06068    | 0.06068    |   0.0 |  0.17
Output  | 8.4793e-05 | 8.4793e-05 | 8.4793e-05 |   0.0 |  0.00
Modify  | 0.27193    | 0.27193    | 0.27193    |   0.0 |  0.77
Other   |            | 0.03842    |            |       |  0.11

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:      899908.0 ave      899908 max      899908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899908
Ave neighs/atom = 224.97700
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 = 253.41212117732, Press = -1.0543699659339
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17533.419   -17533.419   -17664.424   -17664.424    253.43765    253.43765    43851.613    43851.613    719.94683    719.94683 
   30000   -17533.979   -17533.979   -17663.661   -17663.661    250.87808    250.87808    43878.292    43878.292   -369.12731   -369.12731 
Loop time of 35.1932 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.455 ns/day, 9.776 hours/ns, 28.415 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    | 34.822     | 34.822     | 34.822     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061005   | 0.061005   | 0.061005   |   0.0 |  0.17
Output  | 6.7021e-05 | 6.7021e-05 | 6.7021e-05 |   0.0 |  0.00
Modify  | 0.27175    | 0.27175    | 0.27175    |   0.0 |  0.77
Other   |            | 0.03834    |            |       |  0.11

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:      900098.0 ave      900098 max      900098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900098
Ave neighs/atom = 225.02450
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 = 253.322674864839, Press = 1.12651150496669
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17533.979   -17533.979   -17663.661   -17663.661    250.87808    250.87808    43878.292    43878.292   -369.12731   -369.12731 
   31000   -17529.613   -17529.613   -17659.738   -17659.738    251.73541    251.73541    43867.064    43867.064    336.26047    336.26047 
Loop time of 35.1495 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.458 ns/day, 9.764 hours/ns, 28.450 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    | 34.777     | 34.777     | 34.777     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060876   | 0.060876   | 0.060876   |   0.0 |  0.17
Output  | 8.4716e-05 | 8.4716e-05 | 8.4716e-05 |   0.0 |  0.00
Modify  | 0.2723     | 0.2723     | 0.2723     |   0.0 |  0.77
Other   |            | 0.03884    |            |       |  0.11

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:      899868.0 ave      899868 max      899868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899868
Ave neighs/atom = 224.96700
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 = 253.306346866686, Press = -1.18130022287678
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17529.613   -17529.613   -17659.738   -17659.738    251.73541    251.73541    43867.064    43867.064    336.26047    336.26047 
   32000   -17533.989   -17533.989   -17663.769   -17663.769    251.06824    251.06824    43868.008    43868.008    23.132692    23.132692 
Loop time of 35.1711 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.457 ns/day, 9.770 hours/ns, 28.432 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    | 34.801     | 34.801     | 34.801     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060698   | 0.060698   | 0.060698   |   0.0 |  0.17
Output  | 8.4362e-05 | 8.4362e-05 | 8.4362e-05 |   0.0 |  0.00
Modify  | 0.27139    | 0.27139    | 0.27139    |   0.0 |  0.77
Other   |            | 0.03802    |            |       |  0.11

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:      900214.0 ave      900214 max      900214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900214
Ave neighs/atom = 225.05350
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 = 253.328810018711, Press = 3.26921634464453
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17533.989   -17533.989   -17663.769   -17663.769    251.06824    251.06824    43868.008    43868.008    23.132692    23.132692 
   33000   -17532.494   -17532.494   -17662.932   -17662.932    252.34132    252.34132    43890.338    43890.338   -745.77935   -745.77935 
Loop time of 35.186 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.456 ns/day, 9.774 hours/ns, 28.420 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    | 34.814     | 34.814     | 34.814     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061003   | 0.061003   | 0.061003   |   0.0 |  0.17
Output  | 7.7056e-05 | 7.7056e-05 | 7.7056e-05 |   0.0 |  0.00
Modify  | 0.272      | 0.272      | 0.272      |   0.0 |  0.77
Other   |            | 0.03854    |            |       |  0.11

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:      900120.0 ave      900120 max      900120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900120
Ave neighs/atom = 225.03000
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 = 253.269508418437, Press = -1.93326837053957
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -17532.494   -17532.494   -17662.932   -17662.932    252.34132    252.34132    43890.338    43890.338   -745.77935   -745.77935 
   34000   -17528.232   -17528.232   -17660.648   -17660.648    256.16698    256.16698    43852.804    43852.804    902.68226    902.68226 
Loop time of 35.178 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.456 ns/day, 9.772 hours/ns, 28.427 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    | 34.807     | 34.807     | 34.807     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060925   | 0.060925   | 0.060925   |   0.0 |  0.17
Output  | 8.6783e-05 | 8.6783e-05 | 8.6783e-05 |   0.0 |  0.00
Modify  | 0.2715     | 0.2715     | 0.2715     |   0.0 |  0.77
Other   |            | 0.03811    |            |       |  0.11

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:      899824.0 ave      899824 max      899824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899824
Ave neighs/atom = 224.95600
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 = 253.304246030111, Press = 1.33166081055804
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17528.232   -17528.232   -17660.648   -17660.648    256.16698    256.16698    43852.804    43852.804    902.68226    902.68226 
   35000   -17532.244   -17532.244    -17661.96    -17661.96    250.94366    250.94366    43899.601    43899.601   -1132.6742   -1132.6742 
Loop time of 35.2013 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.454 ns/day, 9.778 hours/ns, 28.408 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    | 34.829     | 34.829     | 34.829     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060738   | 0.060738   | 0.060738   |   0.0 |  0.17
Output  | 6.7481e-05 | 6.7481e-05 | 6.7481e-05 |   0.0 |  0.00
Modify  | 0.27247    | 0.27247    | 0.27247    |   0.0 |  0.77
Other   |            | 0.03866    |            |       |  0.11

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:      900160.0 ave      900160 max      900160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900160
Ave neighs/atom = 225.04000
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 = 253.325707516407, Press = -0.7166534640713
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -17532.244   -17532.244    -17661.96    -17661.96    250.94366    250.94366    43899.601    43899.601   -1132.6742   -1132.6742 
   36000   -17531.689   -17531.689   -17664.388   -17664.388    256.71473    256.71473    43831.192    43831.192    1573.6025    1573.6025 
Loop time of 35.2272 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.453 ns/day, 9.785 hours/ns, 28.387 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    | 34.856     | 34.856     | 34.856     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060832   | 0.060832   | 0.060832   |   0.0 |  0.17
Output  | 8.3971e-05 | 8.3971e-05 | 8.3971e-05 |   0.0 |  0.00
Modify  | 0.27225    | 0.27225    | 0.27225    |   0.0 |  0.77
Other   |            | 0.03845    |            |       |  0.11

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:      899788.0 ave      899788 max      899788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899788
Ave neighs/atom = 224.94700
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 = 253.373164023014, Press = 0.49009476329902
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -17531.689   -17531.689   -17664.388   -17664.388    256.71473    256.71473    43831.192    43831.192    1573.6025    1573.6025 
   37000   -17531.346   -17531.346   -17662.003   -17662.003    252.76329    252.76329    43908.555    43908.555   -1473.1836   -1473.1836 
Loop time of 35.2014 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.454 ns/day, 9.778 hours/ns, 28.408 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    | 34.83      | 34.83      | 34.83      |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060833   | 0.060833   | 0.060833   |   0.0 |  0.17
Output  | 6.6206e-05 | 6.6206e-05 | 6.6206e-05 |   0.0 |  0.00
Modify  | 0.27176    | 0.27176    | 0.27176    |   0.0 |  0.77
Other   |            | 0.03823    |            |       |  0.11

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:      900264.0 ave      900264 max      900264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900264
Ave neighs/atom = 225.06600
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 = 253.368258085278, Press = 0.209261858919988
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -17531.346   -17531.346   -17662.003   -17662.003    252.76329    252.76329    43908.555    43908.555   -1473.1836   -1473.1836 
   38000   -17534.479   -17534.479   -17668.078   -17668.078    258.45653    258.45653    43833.884    43833.884    1210.0888    1210.0888 
Loop time of 35.204 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.454 ns/day, 9.779 hours/ns, 28.406 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    | 34.832     | 34.832     | 34.832     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060834   | 0.060834   | 0.060834   |   0.0 |  0.17
Output  | 8.461e-05  | 8.461e-05  | 8.461e-05  |   0.0 |  0.00
Modify  | 0.2723     | 0.2723     | 0.2723     |   0.0 |  0.77
Other   |            | 0.03863    |            |       |  0.11

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:      899824.0 ave      899824 max      899824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899824
Ave neighs/atom = 224.95600
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 = 253.362835172401, Press = -0.344771727177805
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -17534.479   -17534.479   -17668.078   -17668.078    258.45653    258.45653    43833.884    43833.884    1210.0888    1210.0888 
   39000   -17532.788   -17532.788   -17662.343   -17662.343    250.63368    250.63368    43907.106    43907.106   -1447.6304   -1447.6304 
Loop time of 35.2095 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.454 ns/day, 9.780 hours/ns, 28.401 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    | 34.841     | 34.841     | 34.841     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060728   | 0.060728   | 0.060728   |   0.0 |  0.17
Output  | 8.495e-05  | 8.495e-05  | 8.495e-05  |   0.0 |  0.00
Modify  | 0.27001    | 0.27001    | 0.27001    |   0.0 |  0.77
Other   |            | 0.0374     |            |       |  0.11

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:      900054.0 ave      900054 max      900054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900054
Ave neighs/atom = 225.01350
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 = 253.347217905227, Press = 1.9177295132035
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -17532.788   -17532.788   -17662.343   -17662.343    250.63368    250.63368    43907.106    43907.106   -1447.6304   -1447.6304 
   40000   -17527.778   -17527.778   -17660.047   -17660.047    255.88384    255.88384    43863.164    43863.164    448.58355    448.58355 
Loop time of 35.1813 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.456 ns/day, 9.773 hours/ns, 28.424 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    | 34.814     | 34.814     | 34.814     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060685   | 0.060685   | 0.060685   |   0.0 |  0.17
Output  | 6.6075e-05 | 6.6075e-05 | 6.6075e-05 |   0.0 |  0.00
Modify  | 0.26955    | 0.26955    | 0.26955    |   0.0 |  0.77
Other   |            | 0.03719    |            |       |  0.11

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:      899868.0 ave      899868 max      899868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899868
Ave neighs/atom = 224.96700
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 = 253.375754871109, Press = -1.18678689886756
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -17527.778   -17527.778   -17660.047   -17660.047    255.88384    255.88384    43863.164    43863.164    448.58355    448.58355 
   41000   -17530.775   -17530.775   -17661.004   -17661.004    251.93551    251.93551    43870.453    43870.453    78.258277    78.258277 
Loop time of 35.1797 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.456 ns/day, 9.772 hours/ns, 28.425 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    | 34.814     | 34.814     | 34.814     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060622   | 0.060622   | 0.060622   |   0.0 |  0.17
Output  | 8.6091e-05 | 8.6091e-05 | 8.6091e-05 |   0.0 |  0.00
Modify  | 0.26871    | 0.26871    | 0.26871    |   0.0 |  0.76
Other   |            | 0.03657    |            |       |  0.10

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:      900412.0 ave      900412 max      900412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900412
Ave neighs/atom = 225.10300
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 = 253.384301428684, Press = 0.884401334230327
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -17530.775   -17530.775   -17661.004   -17661.004    251.93551    251.93551    43870.453    43870.453    78.258277    78.258277 
   42000   -17535.289   -17535.289   -17664.223   -17664.223    249.43226    249.43226    43878.942    43878.942   -416.37321   -416.37321 
Loop time of 35.1553 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.458 ns/day, 9.765 hours/ns, 28.445 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    | 34.788     | 34.788     | 34.788     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06063    | 0.06063    | 0.06063    |   0.0 |  0.17
Output  | 6.5473e-05 | 6.5473e-05 | 6.5473e-05 |   0.0 |  0.00
Modify  | 0.26938    | 0.26938    | 0.26938    |   0.0 |  0.77
Other   |            | 0.03677    |            |       |  0.10

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:      900372.0 ave      900372 max      900372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900372
Ave neighs/atom = 225.09300
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 = 253.371160732013, Press = -0.207962379069765
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -17535.289   -17535.289   -17664.223   -17664.223    249.43226    249.43226    43878.942    43878.942   -416.37321   -416.37321 
   43000   -17532.101   -17532.101   -17664.173   -17664.173     255.5009     255.5009    43859.687    43859.687    411.70601    411.70601 
Loop time of 35.139 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.459 ns/day, 9.761 hours/ns, 28.458 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    | 34.772     | 34.772     | 34.772     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060689   | 0.060689   | 0.060689   |   0.0 |  0.17
Output  | 8.6545e-05 | 8.6545e-05 | 8.6545e-05 |   0.0 |  0.00
Modify  | 0.26925    | 0.26925    | 0.26925    |   0.0 |  0.77
Other   |            | 0.03666    |            |       |  0.10

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:      899930.0 ave      899930 max      899930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899930
Ave neighs/atom = 224.98250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.34615872714, Press = 0.37758800805407
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -17532.101   -17532.101   -17664.173   -17664.173     255.5009     255.5009    43859.687    43859.687    411.70601    411.70601 
   44000   -17539.509   -17539.509   -17667.301   -17667.301    247.22292    247.22292    43886.237    43886.237   -922.10599   -922.10599 
Loop time of 35.1002 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.462 ns/day, 9.750 hours/ns, 28.490 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    | 34.734     | 34.734     | 34.734     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060593   | 0.060593   | 0.060593   |   0.0 |  0.17
Output  | 8.9213e-05 | 8.9213e-05 | 8.9213e-05 |   0.0 |  0.00
Modify  | 0.269      | 0.269      | 0.269      |   0.0 |  0.77
Other   |            | 0.03666    |            |       |  0.10

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:      900038.0 ave      900038 max      900038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900038
Ave neighs/atom = 225.00950
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 = 253.303238250715, Press = 0.254823111237177
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -17539.509   -17539.509   -17667.301   -17667.301    247.22292    247.22292    43886.237    43886.237   -922.10599   -922.10599 
   45000   -17531.711   -17531.711   -17663.513   -17663.513    254.97872    254.97872    43852.168    43852.168    672.58159    672.58159 
Loop time of 35.1524 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.458 ns/day, 9.765 hours/ns, 28.448 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    | 34.786     | 34.786     | 34.786     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060647   | 0.060647   | 0.060647   |   0.0 |  0.17
Output  | 6.5022e-05 | 6.5022e-05 | 6.5022e-05 |   0.0 |  0.00
Modify  | 0.2692     | 0.2692     | 0.2692     |   0.0 |  0.77
Other   |            | 0.03663    |            |       |  0.10

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:      899752.0 ave      899752 max      899752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899752
Ave neighs/atom = 224.93800
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
43870.9013850579

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0