# 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 3.572566911578178*${_u_distance}
variable latticeconst_converted equal 3.572566911578178*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.57256691157818
Lattice spacing in x,y,z = 3.5725669 3.5725669 3.5725669
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 (35.725669 35.725669 35.725669)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.725669 35.725669 35.725669)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 12.0107*${_u_mass}
variable mass_converted equal 12.0107*1

kim_interactions C

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

kim interactions C
#=== BEGIN kim interactions ==================================
pair_style kim EDIP_LAMMPS_Marks_2000_C__MO_374144505645_000
pair_coeff * * C
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 45597.5086795971    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45597.5086795971/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45597.5086795971/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45597.5086795971/(1*1*${_u_distance})
variable      V0_metal equal 45597.5086795971/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45597.5086795971*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45597.5086795971 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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_374144505645_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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58449.468   -58449.468    -58773.25    -58773.25       313.15       313.15    45597.509    45597.509     7584.639     7584.639 
    1000   -58089.932   -58089.932   -58431.834   -58431.834    330.67518    330.67518    45880.539    45880.539   -750.33566   -750.33566 
Loop time of 5346.34 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1485.095 hours/ns, 0.187 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    | 5345.5     | 5345.5     | 5345.5     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15967    | 0.15967    | 0.15967    |   0.0 |  0.00
Output  | 0.00022157 | 0.00022157 | 0.00022157 |   0.0 |  0.00
Modify  | 0.59883    | 0.59883    | 0.59883    |   0.0 |  0.01
Other   |            | 0.1266     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      976000.0 ave      976000 max      976000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976000
Ave neighs/atom = 122.00000
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58089.932   -58089.932   -58431.834   -58431.834    330.67518    330.67518    45880.539    45880.539   -750.33566   -750.33566 
    2000   -58125.035   -58125.035   -58440.209   -58440.209    304.82463    304.82463    45879.717    45879.717   -1788.6604   -1788.6604 
Loop time of 5222.34 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1450.651 hours/ns, 0.191 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    | 5221.4     | 5221.4     | 5221.4     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17072    | 0.17072    | 0.17072    |   0.0 |  0.00
Output  | 0.0001655  | 0.0001655  | 0.0001655  |   0.0 |  0.00
Modify  | 0.63706    | 0.63706    | 0.63706    |   0.0 |  0.01
Other   |            | 0.1481     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975410.0 ave      975410 max      975410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975410
Ave neighs/atom = 121.92625
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58125.035   -58125.035   -58440.209   -58440.209    304.82463    304.82463    45879.717    45879.717   -1788.6604   -1788.6604 
    3000   -58107.792   -58107.792   -58426.232   -58426.232    307.98412    307.98412    45857.667    45857.667    700.75595    700.75595 
Loop time of 5361.46 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1489.295 hours/ns, 0.187 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    | 5360.4     | 5360.4     | 5360.4     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18256    | 0.18256    | 0.18256    |   0.0 |  0.00
Output  | 0.00017153 | 0.00017153 | 0.00017153 |   0.0 |  0.00
Modify  | 0.68972    | 0.68972    | 0.68972    |   0.0 |  0.01
Other   |            | 0.1723     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975402.0 ave      975402 max      975402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975402
Ave neighs/atom = 121.92525
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58107.792   -58107.792   -58426.232   -58426.232    307.98412    307.98412    45857.667    45857.667    700.75595    700.75595 
    4000   -58115.251   -58115.251    -58438.27    -58438.27    312.41159    312.41159    45843.278    45843.278    1610.2253    1610.2253 
Loop time of 5241.99 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1456.108 hours/ns, 0.191 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    | 5240.9     | 5240.9     | 5240.9     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18912    | 0.18912    | 0.18912    |   0.0 |  0.00
Output  | 0.00016784 | 0.00016784 | 0.00016784 |   0.0 |  0.00
Modify  | 0.70374    | 0.70374    | 0.70374    |   0.0 |  0.01
Other   |            | 0.1912     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975188.0 ave      975188 max      975188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975188
Ave neighs/atom = 121.89850
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58115.251   -58115.251    -58438.27    -58438.27    312.41159    312.41159    45843.278    45843.278    1610.2253    1610.2253 
    5000   -58115.684   -58115.684   -58441.243   -58441.243    314.86836    314.86836    45871.021    45871.021   -899.53578   -899.53578 
Loop time of 5236.01 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1454.447 hours/ns, 0.191 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    | 5235       | 5235       | 5235       |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17972    | 0.17972    | 0.17972    |   0.0 |  0.00
Output  | 0.00011086 | 0.00011086 | 0.00011086 |   0.0 |  0.00
Modify  | 0.67317    | 0.67317    | 0.67317    |   0.0 |  0.01
Other   |            | 0.1687     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975420.0 ave      975420 max      975420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975420
Ave neighs/atom = 121.92750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 314.083489042028, Press = 1202.08353479336
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58115.684   -58115.684   -58441.243   -58441.243    314.86836    314.86836    45871.021    45871.021   -899.53578   -899.53578 
    6000   -58109.447   -58109.447   -58444.595   -58444.595     324.1419     324.1419    45913.065    45913.065   -4225.8375   -4225.8375 
Loop time of 5133.31 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1425.919 hours/ns, 0.195 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    | 5132.2     | 5132.2     | 5132.2     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19591    | 0.19591    | 0.19591    |   0.0 |  0.00
Output  | 0.00011928 | 0.00011928 | 0.00011928 |   0.0 |  0.00
Modify  | 0.73743    | 0.73743    | 0.73743    |   0.0 |  0.01
Other   |            | 0.2076     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975440.0 ave      975440 max      975440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975440
Ave neighs/atom = 121.93000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.756634860819, Press = 16.4237128958009
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58109.447   -58109.447   -58444.595   -58444.595     324.1419     324.1419    45913.065    45913.065   -4225.8375   -4225.8375 
    7000   -58119.125   -58119.125   -58439.063   -58439.063    309.43213    309.43213    45848.002    45848.002    1155.5302    1155.5302 
Loop time of 5113.39 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1420.385 hours/ns, 0.196 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    | 5112.2     | 5112.2     | 5112.2     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20181    | 0.20181    | 0.20181    |   0.0 |  0.00
Output  | 0.00012618 | 0.00012618 | 0.00012618 |   0.0 |  0.00
Modify  | 0.75014    | 0.75014    | 0.75014    |   0.0 |  0.01
Other   |            | 0.2184     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975434.0 ave      975434 max      975434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975434
Ave neighs/atom = 121.92925
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 = 313.08382577304, Press = -14.8377764395142
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58119.125   -58119.125   -58439.063   -58439.063    309.43213    309.43213    45848.002    45848.002    1155.5302    1155.5302 
    8000   -58108.294   -58108.294   -58433.221   -58433.221    314.25726    314.25726    45846.947    45846.947    1466.7917    1466.7917 
Loop time of 5149.52 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1430.421 hours/ns, 0.194 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    | 5148.3     | 5148.3     | 5148.3     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21303    | 0.21303    | 0.21303    |   0.0 |  0.00
Output  | 0.00020075 | 0.00020075 | 0.00020075 |   0.0 |  0.00
Modify  | 0.77996    | 0.77996    | 0.77996    |   0.0 |  0.02
Other   |            | 0.2363     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975386.0 ave      975386 max      975386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975386
Ave neighs/atom = 121.92325
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 = 313.076656524125, Press = 25.0819453203054
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58108.294   -58108.294   -58433.221   -58433.221    314.25726    314.25726    45846.947    45846.947    1466.7917    1466.7917 
    9000   -58118.117   -58118.117   -58437.795   -58437.795    309.18032    309.18032    45862.219    45862.219   -307.17504   -307.17504 
Loop time of 5103.76 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1417.711 hours/ns, 0.196 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    | 5102.6     | 5102.6     | 5102.6     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20089    | 0.20089    | 0.20089    |   0.0 |  0.00
Output  | 0.00011629 | 0.00011629 | 0.00011629 |   0.0 |  0.00
Modify  | 0.73376    | 0.73376    | 0.73376    |   0.0 |  0.01
Other   |            | 0.2074     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975308.0 ave      975308 max      975308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975308
Ave neighs/atom = 121.91350
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 = 313.058752631695, Press = 23.8077668606609
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58118.117   -58118.117   -58437.795   -58437.795    309.18032    309.18032    45862.219    45862.219   -307.17504   -307.17504 
   10000   -58111.991   -58111.991    -58437.86    -58437.86    315.16915    315.16915    45879.677    45879.677   -1469.7608   -1469.7608 
Loop time of 5102.96 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1417.488 hours/ns, 0.196 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    | 5101.8     | 5101.8     | 5101.8     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20459    | 0.20459    | 0.20459    |   0.0 |  0.00
Output  | 0.00012041 | 0.00012041 | 0.00012041 |   0.0 |  0.00
Modify  | 0.74125    | 0.74125    | 0.74125    |   0.0 |  0.01
Other   |            | 0.2124     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975398.0 ave      975398 max      975398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975398
Ave neighs/atom = 121.92475
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 = 313.141937115838, Press = 9.67569034453108
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58111.991   -58111.991    -58437.86    -58437.86    315.16915    315.16915    45879.677    45879.677   -1469.7608   -1469.7608 
   11000   -58108.839   -58108.839   -58438.582   -58438.582    318.91581    318.91581    45856.778    45856.778    549.82581    549.82581 
Loop time of 5125.89 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1423.858 hours/ns, 0.195 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    | 5124.8     | 5124.8     | 5124.8     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2006     | 0.2006     | 0.2006     |   0.0 |  0.00
Output  | 0.00012051 | 0.00012051 | 0.00012051 |   0.0 |  0.00
Modify  | 0.72131    | 0.72131    | 0.72131    |   0.0 |  0.01
Other   |            | 0.1995     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975332.0 ave      975332 max      975332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975332
Ave neighs/atom = 121.91650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.143963305067, Press = 0.602817163313114
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58108.839   -58108.839   -58438.582   -58438.582    318.91581    318.91581    45856.778    45856.778    549.82581    549.82581 
   12000   -58114.875   -58114.875   -58440.071   -58440.071    314.51718    314.51718    45819.227    45819.227    3462.1196    3462.1196 
Loop time of 5063.63 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1406.565 hours/ns, 0.197 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    | 5062.5     | 5062.5     | 5062.5     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19313    | 0.19313    | 0.19313    |   0.0 |  0.00
Output  | 0.00011579 | 0.00011579 | 0.00011579 |   0.0 |  0.00
Modify  | 0.71591    | 0.71591    | 0.71591    |   0.0 |  0.01
Other   |            | 0.1981     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975422.0 ave      975422 max      975422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975422
Ave neighs/atom = 121.92775
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 = 313.33706681434, Press = 13.4019545756668
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58114.875   -58114.875   -58440.071   -58440.071    314.51718    314.51718    45819.227    45819.227    3462.1196    3462.1196 
   13000    -58107.13    -58107.13   -58434.472   -58434.472    316.59361    316.59361    45874.582    45874.582   -823.88602   -823.88602 
Loop time of 5058.26 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1405.073 hours/ns, 0.198 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    | 5057.2     | 5057.2     | 5057.2     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18183    | 0.18183    | 0.18183    |   0.0 |  0.00
Output  | 0.00014023 | 0.00014023 | 0.00014023 |   0.0 |  0.00
Modify  | 0.67341    | 0.67341    | 0.67341    |   0.0 |  0.01
Other   |            | 0.1709     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975514.0 ave      975514 max      975514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975514
Ave neighs/atom = 121.93925
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 = 313.422902964549, Press = 17.5101327156546
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -58107.13    -58107.13   -58434.472   -58434.472    316.59361    316.59361    45874.582    45874.582   -823.88602   -823.88602 
   14000   -58112.737   -58112.737   -58436.915   -58436.915    313.53309    313.53309    45892.788    45892.788   -2515.6619   -2515.6619 
Loop time of 5050.73 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1402.981 hours/ns, 0.198 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    | 5049.7     | 5049.7     | 5049.7     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18114    | 0.18114    | 0.18114    |   0.0 |  0.00
Output  | 0.00012023 | 0.00012023 | 0.00012023 |   0.0 |  0.00
Modify  | 0.67275    | 0.67275    | 0.67275    |   0.0 |  0.01
Other   |            | 0.1708     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975368.0 ave      975368 max      975368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975368
Ave neighs/atom = 121.92100
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 = 313.417373490545, Press = 4.87766009372882
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58112.737   -58112.737   -58436.915   -58436.915    313.53309    313.53309    45892.788    45892.788   -2515.6619   -2515.6619 
   15000   -58124.443   -58124.443   -58442.743   -58442.743    307.84739    307.84739    45848.699    45848.699     792.8462     792.8462 
Loop time of 4973.27 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1381.464 hours/ns, 0.201 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    | 4972.4     | 4972.4     | 4972.4     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15264    | 0.15264    | 0.15264    |   0.0 |  0.00
Output  | 0.00018451 | 0.00018451 | 0.00018451 |   0.0 |  0.00
Modify  | 0.59062    | 0.59062    | 0.59062    |   0.0 |  0.01
Other   |            | 0.1172     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975256.0 ave      975256 max      975256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975256
Ave neighs/atom = 121.90700
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 = 313.338052868706, Press = 0.883898009885309
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58124.443   -58124.443   -58442.743   -58442.743    307.84739    307.84739    45848.699    45848.699     792.8462     792.8462 
   16000   -58112.018   -58112.018   -58436.326   -58436.326    313.65923    313.65923     45839.01     45839.01    1995.7663    1995.7663 
Loop time of 4976.65 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1382.402 hours/ns, 0.201 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    | 4975.8     | 4975.8     | 4975.8     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15256    | 0.15256    | 0.15256    |   0.0 |  0.00
Output  | 0.00011889 | 0.00011889 | 0.00011889 |   0.0 |  0.00
Modify  | 0.58815    | 0.58815    | 0.58815    |   0.0 |  0.01
Other   |            | 0.116      |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975512.0 ave      975512 max      975512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975512
Ave neighs/atom = 121.93900
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 = 313.241982330021, Press = 8.31977346733427
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58112.018   -58112.018   -58436.326   -58436.326    313.65923    313.65923     45839.01     45839.01    1995.7663    1995.7663 
   17000   -58117.767   -58117.767   -58439.748   -58439.748    311.40859    311.40859    45871.357    45871.357   -897.03014   -897.03014 
Loop time of 5288.21 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1468.947 hours/ns, 0.189 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    | 5287       | 5287       | 5287       |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2034     | 0.2034     | 0.2034     |   0.0 |  0.00
Output  | 0.00011843 | 0.00011843 | 0.00011843 |   0.0 |  0.00
Modify  | 0.76697    | 0.76697    | 0.76697    |   0.0 |  0.01
Other   |            | 0.2176     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975462.0 ave      975462 max      975462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975462
Ave neighs/atom = 121.93275
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 = 313.117880796413, Press = 9.04800747867504
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58117.767   -58117.767   -58439.748   -58439.748    311.40859    311.40859    45871.357    45871.357   -897.03014   -897.03014 
   18000    -58116.41    -58116.41   -58437.218   -58437.218    310.27362    310.27362    45889.196    45889.196   -2392.2249   -2392.2249 
Loop time of 5235.26 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1454.238 hours/ns, 0.191 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    | 5234.1     | 5234.1     | 5234.1     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19469    | 0.19469    | 0.19469    |   0.0 |  0.00
Output  | 0.00012112 | 0.00012112 | 0.00012112 |   0.0 |  0.00
Modify  | 0.73794    | 0.73794    | 0.73794    |   0.0 |  0.01
Other   |            | 0.2007     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975346.0 ave      975346 max      975346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975346
Ave neighs/atom = 121.91825
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 = 313.154472992048, Press = 1.53444433428392
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -58116.41    -58116.41   -58437.218   -58437.218    310.27362    310.27362    45889.196    45889.196   -2392.2249   -2392.2249 
   19000   -58107.247   -58107.247   -58433.336   -58433.336    315.38136    315.38136    45832.996    45832.996    2665.3323    2665.3323 
Loop time of 5269.95 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1463.875 hours/ns, 0.190 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    | 5268.8     | 5268.8     | 5268.8     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19947    | 0.19947    | 0.19947    |   0.0 |  0.00
Output  | 0.00011963 | 0.00011963 | 0.00011963 |   0.0 |  0.00
Modify  | 0.75685    | 0.75685    | 0.75685    |   0.0 |  0.01
Other   |            | 0.2117     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975248.0 ave      975248 max      975248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975248
Ave neighs/atom = 121.90600
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 = 313.248152659682, Press = -0.903139009496809
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58107.247   -58107.247   -58433.336   -58433.336    315.38136    315.38136    45832.996    45832.996    2665.3323    2665.3323 
   20000   -58115.073   -58115.073   -58434.383   -58434.383    308.82448    308.82448    45828.238    45828.238    3065.5493    3065.5493 
Loop time of 5152.61 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1431.280 hours/ns, 0.194 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    | 5151.5     | 5151.5     | 5151.5     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19002    | 0.19002    | 0.19002    |   0.0 |  0.00
Output  | 0.00011341 | 0.00011341 | 0.00011341 |   0.0 |  0.00
Modify  | 0.71743    | 0.71743    | 0.71743    |   0.0 |  0.01
Other   |            | 0.192      |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975428.0 ave      975428 max      975428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975428
Ave neighs/atom = 121.92850
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 = 313.297539220158, Press = 8.88166090085183
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58115.073   -58115.073   -58434.383   -58434.383    308.82448    308.82448    45828.238    45828.238    3065.5493    3065.5493 
   21000   -58121.143   -58121.143   -58442.599   -58442.599    310.90036    310.90036    45872.079    45872.079   -1113.9469   -1113.9469 
Loop time of 5231.59 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1453.218 hours/ns, 0.191 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    | 5230.4     | 5230.4     | 5230.4     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20314    | 0.20314    | 0.20314    |   0.0 |  0.00
Output  | 0.00012973 | 0.00012973 | 0.00012973 |   0.0 |  0.00
Modify  | 0.77619    | 0.77619    | 0.77619    |   0.0 |  0.01
Other   |            | 0.2193     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975404.0 ave      975404 max      975404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975404
Ave neighs/atom = 121.92550
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 = 313.311706363853, Press = 5.97630204126937
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -58121.143   -58121.143   -58442.599   -58442.599    310.90036    310.90036    45872.079    45872.079   -1113.9469   -1113.9469 
   22000   -58112.382   -58112.382   -58436.193   -58436.193    313.17842    313.17842    45872.877    45872.877   -852.43536   -852.43536 
Loop time of 5178.2 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1438.388 hours/ns, 0.193 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    | 5177.2     | 5177.2     | 5177.2     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17764    | 0.17764    | 0.17764    |   0.0 |  0.00
Output  | 0.00012661 | 0.00012661 | 0.00012661 |   0.0 |  0.00
Modify  | 0.67352    | 0.67352    | 0.67352    |   0.0 |  0.01
Other   |            | 0.1625     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975416.0 ave      975416 max      975416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975416
Ave neighs/atom = 121.92700
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 = 313.261225481685, Press = 2.11191423194622
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58112.382   -58112.382   -58436.193   -58436.193    313.17842    313.17842    45872.877    45872.877   -852.43536   -852.43536 
   23000   -58115.141   -58115.141   -58439.254   -58439.254     313.4706     313.4706    45846.481    45846.481     1162.323     1162.323 
Loop time of 5229.52 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1452.643 hours/ns, 0.191 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    | 5228.4     | 5228.4     | 5228.4     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19466    | 0.19466    | 0.19466    |   0.0 |  0.00
Output  | 0.00011878 | 0.00011878 | 0.00011878 |   0.0 |  0.00
Modify  | 0.73857    | 0.73857    | 0.73857    |   0.0 |  0.01
Other   |            | 0.2016     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975396.0 ave      975396 max      975396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975396
Ave neighs/atom = 121.92450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.169045698627, Press = 2.55177682544041
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -58115.141   -58115.141   -58439.254   -58439.254     313.4706     313.4706    45846.481    45846.481     1162.323     1162.323 
   24000   -58114.376   -58114.376   -58438.787   -58438.787    313.75844    313.75844    45845.449    45845.449    1229.6306    1229.6306 
Loop time of 5260.25 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1461.180 hours/ns, 0.190 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    | 5259.1     | 5259.1     | 5259.1     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20109    | 0.20109    | 0.20109    |   0.0 |  0.00
Output  | 0.00011826 | 0.00011826 | 0.00011826 |   0.0 |  0.00
Modify  | 0.76124    | 0.76124    | 0.76124    |   0.0 |  0.01
Other   |            | 0.2148     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975406.0 ave      975406 max      975406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975406
Ave neighs/atom = 121.92575
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 = 313.161375091163, Press = 5.51956825681353
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -58114.376   -58114.376   -58438.787   -58438.787    313.75844    313.75844    45845.449    45845.449    1229.6306    1229.6306 
   25000   -58105.948   -58105.948   -58434.716   -58434.716    317.97306    317.97306    45896.338    45896.338   -2756.2831   -2756.2831 
Loop time of 5301.6 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1472.666 hours/ns, 0.189 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    | 5300.5     | 5300.5     | 5300.5     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19503    | 0.19503    | 0.19503    |   0.0 |  0.00
Output  | 0.00013277 | 0.00013277 | 0.00013277 |   0.0 |  0.00
Modify  | 0.74622    | 0.74622    | 0.74622    |   0.0 |  0.01
Other   |            | 0.1972     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975288.0 ave      975288 max      975288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975288
Ave neighs/atom = 121.91100
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 = 313.165810544841, Press = 4.98965511366113
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -58105.948   -58105.948   -58434.716   -58434.716    317.97306    317.97306    45896.338    45896.338   -2756.2831   -2756.2831 
   26000   -58114.662   -58114.662   -58438.421   -58438.421    313.12841    313.12841    45883.605    45883.605   -2080.1925   -2080.1925 
Loop time of 5277.89 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1466.081 hours/ns, 0.189 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    | 5276.8     | 5276.8     | 5276.8     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19249    | 0.19249    | 0.19249    |   0.0 |  0.00
Output  | 0.00011987 | 0.00011987 | 0.00011987 |   0.0 |  0.00
Modify  | 0.73522    | 0.73522    | 0.73522    |   0.0 |  0.01
Other   |            | 0.1953     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975300.0 ave      975300 max      975300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975300
Ave neighs/atom = 121.91250
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 = 313.202822811964, Press = -0.777332580765272
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -58114.662   -58114.662   -58438.421   -58438.421    313.12841    313.12841    45883.605    45883.605   -2080.1925   -2080.1925 
   27000   -58112.241   -58112.241   -58435.049   -58435.049    312.20817    312.20817    45832.867    45832.867    2452.0553    2452.0553 
Loop time of 5207.96 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1446.654 hours/ns, 0.192 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    | 5206.9     | 5206.9     | 5206.9     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18406    | 0.18406    | 0.18406    |   0.0 |  0.00
Output  | 0.00011877 | 0.00011877 | 0.00011877 |   0.0 |  0.00
Modify  | 0.69971    | 0.69971    | 0.69971    |   0.0 |  0.01
Other   |            | 0.1771     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975344.0 ave      975344 max      975344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975344
Ave neighs/atom = 121.91800
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 = 313.270718014201, Press = 1.20867711819003
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -58112.241   -58112.241   -58435.049   -58435.049    312.20817    312.20817    45832.867    45832.867    2452.0553    2452.0553 
   28000   -58109.377   -58109.377   -58435.774   -58435.774     315.6794     315.6794    45852.627    45852.627    987.20567    987.20567 
Loop time of 5133.11 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1425.864 hours/ns, 0.195 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    | 5132       | 5132       | 5132       |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19834    | 0.19834    | 0.19834    |   0.0 |  0.00
Output  | 0.00013334 | 0.00013334 | 0.00013334 |   0.0 |  0.00
Modify  | 0.74338    | 0.74338    | 0.74338    |   0.0 |  0.01
Other   |            | 0.2069     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975428.0 ave      975428 max      975428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975428
Ave neighs/atom = 121.92850
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 = 313.288140861954, Press = 4.79223935091429
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -58109.377   -58109.377   -58435.774   -58435.774     315.6794     315.6794    45852.627    45852.627    987.20567    987.20567 
   29000   -58115.642   -58115.642   -58439.346   -58439.346      313.074      313.074    45879.917    45879.917   -1506.4451   -1506.4451 
Loop time of 5147.5 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1429.862 hours/ns, 0.194 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    | 5146.4     | 5146.4     | 5146.4     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19196    | 0.19196    | 0.19196    |   0.0 |  0.00
Output  | 0.00012091 | 0.00012091 | 0.00012091 |   0.0 |  0.00
Modify  | 0.72177    | 0.72177    | 0.72177    |   0.0 |  0.01
Other   |            | 0.1963     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975398.0 ave      975398 max      975398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975398
Ave neighs/atom = 121.92475
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 = 313.273774759828, Press = 3.36946437587806
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -58115.642   -58115.642   -58439.346   -58439.346      313.074      313.074    45879.917    45879.917   -1506.4451   -1506.4451 
   30000   -58111.108   -58111.108   -58431.797   -58431.797    310.15909    310.15909    45869.945    45869.945   -595.60974   -595.60974 
Loop time of 5191.57 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1442.103 hours/ns, 0.193 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    | 5190.5     | 5190.5     | 5190.5     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18031    | 0.18031    | 0.18031    |   0.0 |  0.00
Output  | 0.00012176 | 0.00012176 | 0.00012176 |   0.0 |  0.00
Modify  | 0.69069    | 0.69069    | 0.69069    |   0.0 |  0.01
Other   |            | 0.1711     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975334.0 ave      975334 max      975334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975334
Ave neighs/atom = 121.91675
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 = 313.234374093549, Press = 1.28828436706823
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -58111.108   -58111.108   -58431.797   -58431.797    310.15909    310.15909    45869.945    45869.945   -595.60974   -595.60974 
   31000   -58119.541   -58119.541   -58441.197   -58441.197    311.09312    311.09312    45847.553    45847.553    1110.6881    1110.6881 
Loop time of 5146.94 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1429.705 hours/ns, 0.194 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    | 5145.8     | 5145.8     | 5145.8     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18893    | 0.18893    | 0.18893    |   0.0 |  0.00
Output  | 0.00011929 | 0.00011929 | 0.00011929 |   0.0 |  0.00
Modify  | 0.71691    | 0.71691    | 0.71691    |   0.0 |  0.01
Other   |            | 0.1895     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975198.0 ave      975198 max      975198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975198
Ave neighs/atom = 121.89975
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 = 313.180384584122, Press = 2.0369178866073
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -58119.541   -58119.541   -58441.197   -58441.197    311.09312    311.09312    45847.553    45847.553    1110.6881    1110.6881 
   32000   -58118.409   -58118.409   -58439.683   -58439.683    310.72415    310.72415    45857.303    45857.303    206.05693    206.05693 
Loop time of 4971.95 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1381.097 hours/ns, 0.201 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    | 4971.1     | 4971.1     | 4971.1     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15421    | 0.15421    | 0.15421    |   0.0 |  0.00
Output  | 0.0001899  | 0.0001899  | 0.0001899  |   0.0 |  0.00
Modify  | 0.59194    | 0.59194    | 0.59194    |   0.0 |  0.01
Other   |            | 0.1206     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975408.0 ave      975408 max      975408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975408
Ave neighs/atom = 121.92600
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 = 313.168624514617, Press = 2.87416569789943
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -58118.409   -58118.409   -58439.683   -58439.683    310.72415    310.72415    45857.303    45857.303    206.05693    206.05693 
   33000   -58113.415   -58113.415   -58437.403   -58437.403    313.34913    313.34913    45867.933    45867.933    -468.7197    -468.7197 
Loop time of 4967.45 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1379.848 hours/ns, 0.201 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    | 4966.6     | 4966.6     | 4966.6     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1505     | 0.1505     | 0.1505     |   0.0 |  0.00
Output  | 0.00012095 | 0.00012095 | 0.00012095 |   0.0 |  0.00
Modify  | 0.58291    | 0.58291    | 0.58291    |   0.0 |  0.01
Other   |            | 0.1148     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975334.0 ave      975334 max      975334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975334
Ave neighs/atom = 121.91675
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 = 313.170699523166, Press = 2.41489927316032
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -58113.415   -58113.415   -58437.403   -58437.403    313.34913    313.34913    45867.933    45867.933    -468.7197    -468.7197 
   34000   -58118.201   -58118.201   -58433.694   -58433.694    305.13257    305.13257    45861.748    45861.748   -70.271212   -70.271212 
Loop time of 4965.88 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1379.410 hours/ns, 0.201 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    | 4965       | 4965       | 4965       |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15142    | 0.15142    | 0.15142    |   0.0 |  0.00
Output  | 0.00012129 | 0.00012129 | 0.00012129 |   0.0 |  0.00
Modify  | 0.58543    | 0.58543    | 0.58543    |   0.0 |  0.01
Other   |            | 0.1169     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975342.0 ave      975342 max      975342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975342
Ave neighs/atom = 121.91775
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 = 313.155624662811, Press = 1.55895660247093
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -58118.201   -58118.201   -58433.694   -58433.694    305.13257    305.13257    45861.748    45861.748   -70.271212   -70.271212 
   35000   -58110.418   -58110.418    -58435.77    -58435.77    314.66917    314.66917    45854.487    45854.487    669.19346    669.19346 
Loop time of 5119.73 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1422.147 hours/ns, 0.195 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    | 5118.8     | 5118.8     | 5118.8     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16075    | 0.16075    | 0.16075    |   0.0 |  0.00
Output  | 0.00011695 | 0.00011695 | 0.00011695 |   0.0 |  0.00
Modify  | 0.61829    | 0.61829    | 0.61829    |   0.0 |  0.01
Other   |            | 0.1282     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975346.0 ave      975346 max      975346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975346
Ave neighs/atom = 121.91825
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 = 313.126042748123, Press = 1.70018941612333
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -58110.418   -58110.418    -58435.77    -58435.77    314.66917    314.66917    45854.487    45854.487    669.19346    669.19346 
   36000    -58119.56    -58119.56   -58442.175   -58442.175    312.02118    312.02118    45851.188    45851.188    551.61734    551.61734 
Loop time of 5232.19 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1453.386 hours/ns, 0.191 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    | 5231.2     | 5231.2     | 5231.2     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16528    | 0.16528    | 0.16528    |   0.0 |  0.00
Output  | 0.00012068 | 0.00012068 | 0.00012068 |   0.0 |  0.00
Modify  | 0.64128    | 0.64128    | 0.64128    |   0.0 |  0.01
Other   |            | 0.1382     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975274.0 ave      975274 max      975274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975274
Ave neighs/atom = 121.90925
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 = 313.088081762078, Press = 3.17002742471681
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000    -58119.56    -58119.56   -58442.175   -58442.175    312.02118    312.02118    45851.188    45851.188    551.61734    551.61734 
   37000   -58115.911   -58115.911   -58434.056   -58434.056    307.69788    307.69788    45888.624    45888.624   -2303.6794   -2303.6794 
Loop time of 5142.4 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1428.444 hours/ns, 0.194 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    | 5141.5     | 5141.5     | 5141.5     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16114    | 0.16114    | 0.16114    |   0.0 |  0.00
Output  | 0.00011854 | 0.00011854 | 0.00011854 |   0.0 |  0.00
Modify  | 0.62893    | 0.62893    | 0.62893    |   0.0 |  0.01
Other   |            | 0.135      |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975406.0 ave      975406 max      975406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975406
Ave neighs/atom = 121.92575
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 = 313.077624669975, Press = 2.39342002305622
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -58115.911   -58115.911   -58434.056   -58434.056    307.69788    307.69788    45888.624    45888.624   -2303.6794   -2303.6794 
   38000   -58108.668   -58108.668   -58434.741   -58434.741    315.36618    315.36618    45880.493    45880.493   -1536.9117   -1536.9117 
Loop time of 4991.67 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1386.574 hours/ns, 0.200 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    | 4990.8     | 4990.8     | 4990.8     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1537     | 0.1537     | 0.1537     |   0.0 |  0.00
Output  | 0.00017381 | 0.00017381 | 0.00017381 |   0.0 |  0.00
Modify  | 0.59611    | 0.59611    | 0.59611    |   0.0 |  0.01
Other   |            | 0.1219     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975300.0 ave      975300 max      975300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975300
Ave neighs/atom = 121.91250
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 = 313.095598218999, Press = -1.06349839796806
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -58108.668   -58108.668   -58434.741   -58434.741    315.36618    315.36618    45880.493    45880.493   -1536.9117   -1536.9117 
   39000   -58114.459   -58114.459   -58443.471   -58443.471    318.20844    318.20844    45827.246    45827.246    2835.6034    2835.6034 
Loop time of 4986.1 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1385.027 hours/ns, 0.201 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    | 4985.2     | 4985.2     | 4985.2     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15182    | 0.15182    | 0.15182    |   0.0 |  0.00
Output  | 0.000153   | 0.000153   | 0.000153   |   0.0 |  0.00
Modify  | 0.59349    | 0.59349    | 0.59349    |   0.0 |  0.01
Other   |            | 0.1174     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975348.0 ave      975348 max      975348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975348
Ave neighs/atom = 121.91850
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 = 313.119534369854, Press = 0.977962548968958
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -58114.459   -58114.459   -58443.471   -58443.471    318.20844    318.20844    45827.246    45827.246    2835.6034    2835.6034 
   40000   -58105.993   -58105.993   -58433.621   -58433.621    316.87007    316.87007    45859.498    45859.498    566.70317    566.70317 
Loop time of 4975.36 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1382.045 hours/ns, 0.201 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    | 4974.5     | 4974.5     | 4974.5     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1519     | 0.1519     | 0.1519     |   0.0 |  0.00
Output  | 0.00012723 | 0.00012723 | 0.00012723 |   0.0 |  0.00
Modify  | 0.58953    | 0.58953    | 0.58953    |   0.0 |  0.01
Other   |            | 0.115      |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975460.0 ave      975460 max      975460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975460
Ave neighs/atom = 121.93250
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 = 313.169180257816, Press = 2.52751756895626
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -58105.993   -58105.993   -58433.621   -58433.621    316.87007    316.87007    45859.498    45859.498    566.70317    566.70317 
   41000   -58114.183   -58114.183   -58439.494   -58439.494    314.62851    314.62851    45873.696    45873.696   -1143.9536   -1143.9536 
Loop time of 5010.01 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1391.669 hours/ns, 0.200 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    | 5009.1     | 5009.1     | 5009.1     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1534     | 0.1534     | 0.1534     |   0.0 |  0.00
Output  | 0.00011502 | 0.00011502 | 0.00011502 |   0.0 |  0.00
Modify  | 0.59713    | 0.59713    | 0.59713    |   0.0 |  0.01
Other   |            | 0.1237     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975362.0 ave      975362 max      975362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975362
Ave neighs/atom = 121.92025
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 = 313.179835223387, Press = 1.59523101446606
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -58114.183   -58114.183   -58439.494   -58439.494    314.62851    314.62851    45873.696    45873.696   -1143.9536   -1143.9536 
   42000   -58111.589   -58111.589   -58438.605   -58438.605    316.27755    316.27755    45868.739    45868.739   -441.15516   -441.15516 
Loop time of 4993.95 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1387.207 hours/ns, 0.200 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    | 4993.1     | 4993.1     | 4993.1     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15338    | 0.15338    | 0.15338    |   0.0 |  0.00
Output  | 0.00012647 | 0.00012647 | 0.00012647 |   0.0 |  0.00
Modify  | 0.59563    | 0.59563    | 0.59563    |   0.0 |  0.01
Other   |            | 0.1222     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975380.0 ave      975380 max      975380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975380
Ave neighs/atom = 121.92250
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 = 313.213588711695, Press = 0.647216809990921
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -58111.589   -58111.589   -58438.605   -58438.605    316.27755    316.27755    45868.739    45868.739   -441.15516   -441.15516 
   43000   -58110.476   -58110.476   -58435.963   -58435.963    314.79919    314.79919    45845.559    45845.559    1548.4785    1548.4785 
Loop time of 4992.72 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1386.866 hours/ns, 0.200 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    | 4991.9     | 4991.9     | 4991.9     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15186    | 0.15186    | 0.15186    |   0.0 |  0.00
Output  | 0.00012681 | 0.00012681 | 0.00012681 |   0.0 |  0.00
Modify  | 0.59135    | 0.59135    | 0.59135    |   0.0 |  0.01
Other   |            | 0.1183     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975338.0 ave      975338 max      975338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975338
Ave neighs/atom = 121.91725
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 = 313.200314113933, Press = 0.627352438824725
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -58110.476   -58110.476   -58435.963   -58435.963    314.79919    314.79919    45845.559    45845.559    1548.4785    1548.4785 
   44000   -58117.675   -58117.675   -58438.506   -58438.506    310.29554    310.29554    45834.371    45834.371    2336.5485    2336.5485 
Loop time of 5042.67 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1400.743 hours/ns, 0.198 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    | 5041.8     | 5041.8     | 5041.8     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15559    | 0.15559    | 0.15559    |   0.0 |  0.00
Output  | 0.00012603 | 0.00012603 | 0.00012603 |   0.0 |  0.00
Modify  | 0.60546    | 0.60546    | 0.60546    |   0.0 |  0.01
Other   |            | 0.125      |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975410.0 ave      975410 max      975410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975410
Ave neighs/atom = 121.92625
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 = 313.164005431816, Press = 3.50698929162126
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -58117.675   -58117.675   -58438.506   -58438.506    310.29554    310.29554    45834.371    45834.371    2336.5485    2336.5485 
   45000   -58114.909   -58114.909   -58440.333   -58440.333    314.73857    314.73857    45893.382    45893.382   -2815.4868   -2815.4868 
Loop time of 5294.08 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1470.576 hours/ns, 0.189 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    | 5293.1     | 5293.1     | 5293.1     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16482    | 0.16482    | 0.16482    |   0.0 |  0.00
Output  | 0.00011729 | 0.00011729 | 0.00011729 |   0.0 |  0.00
Modify  | 0.64352    | 0.64352    | 0.64352    |   0.0 |  0.01
Other   |            | 0.1366     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975450.0 ave      975450 max      975450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975450
Ave neighs/atom = 121.93125
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 = 313.154091399249, Press = 2.39981205281849
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -58114.909   -58114.909   -58440.333   -58440.333    314.73857    314.73857    45893.382    45893.382   -2815.4868   -2815.4868 
   46000   -58117.993   -58117.993    -58441.37    -58441.37    312.75822    312.75822    45874.611    45874.611   -1192.1757   -1192.1757 
Loop time of 5287.22 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1468.672 hours/ns, 0.189 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    | 5286.3     | 5286.3     | 5286.3     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16356    | 0.16356    | 0.16356    |   0.0 |  0.00
Output  | 0.00011894 | 0.00011894 | 0.00011894 |   0.0 |  0.00
Modify  | 0.64295    | 0.64295    | 0.64295    |   0.0 |  0.01
Other   |            | 0.1327     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975358.0 ave      975358 max      975358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975358
Ave neighs/atom = 121.91975
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
45861.933255779

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0