# 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 2.8886456787586208*${_u_distance}
variable latticeconst_converted equal 2.8886456787586208*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.88864567875862
Lattice spacing in x,y,z = 2.8886457 2.8886457 2.8886457
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 (28.886457 28.886457 28.886457)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.886457 28.886457 28.886457)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

kim_interactions Fe

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

kim interactions Fe
#=== BEGIN kim interactions ==================================
pair_style kim Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000
pair_coeff * * Fe
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 24103.6506205884    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 24103.6506205884/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 24103.6506205884/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 24103.6506205884/(1*1*${_u_distance})
variable      V0_metal equal 24103.6506205884/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 24103.6506205884*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 24103.6506205884 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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_608695023236_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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8286.7369   -8286.7369   -8357.3164   -8357.3164       273.15       273.15    24103.651    24103.651    3127.6386    3127.6386 
    1000   -8223.0684   -8223.0684   -8288.5569   -8288.5569    253.44718    253.44718    24143.677    24143.677   -3617.7715   -3617.7715 
Loop time of 377.712 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.229 ns/day, 104.920 hours/ns, 2.648 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 377.22     | 377.22     | 377.22     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076535   | 0.076535   | 0.076535   |   0.0 |  0.02
Output  | 0.00019403 | 0.00019403 | 0.00019403 |   0.0 |  0.00
Modify  | 0.35561    | 0.35561    | 0.35561    |   0.0 |  0.09
Other   |            | 0.05703    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8223.0684   -8223.0684   -8288.5569   -8288.5569    253.44718    253.44718    24143.677    24143.677   -3617.7715   -3617.7715 
    2000   -8217.3146   -8217.3146   -8290.4391   -8290.4391    282.99926    282.99926    24125.316    24125.316   -1276.4729   -1276.4729 
Loop time of 388.216 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.223 ns/day, 107.838 hours/ns, 2.576 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    | 387.71     | 387.71     | 387.71     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076202   | 0.076202   | 0.076202   |   0.0 |  0.02
Output  | 0.00018844 | 0.00018844 | 0.00018844 |   0.0 |  0.00
Modify  | 0.36588    | 0.36588    | 0.36588    |   0.0 |  0.09
Other   |            | 0.05911    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8217.3146   -8217.3146   -8290.4391   -8290.4391    282.99926    282.99926    24125.316    24125.316   -1276.4729   -1276.4729 
    3000   -8223.1343   -8223.1343   -8290.1506   -8290.1506    259.35981    259.35981    24126.303    24126.303    -1578.598    -1578.598 
Loop time of 388.252 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.223 ns/day, 107.848 hours/ns, 2.576 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    | 387.75     | 387.75     | 387.75     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075654   | 0.075654   | 0.075654   |   0.0 |  0.02
Output  | 0.00018797 | 0.00018797 | 0.00018797 |   0.0 |  0.00
Modify  | 0.3633     | 0.3633     | 0.3633     |   0.0 |  0.09
Other   |            | 0.05851    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8223.1343   -8223.1343   -8290.1506   -8290.1506    259.35981    259.35981    24126.303    24126.303    -1578.598    -1578.598 
    4000   -8218.5034   -8218.5034   -8287.8265   -8287.8265    268.28746    268.28746    24137.674    24137.674   -2522.4775   -2522.4775 
Loop time of 391.346 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.221 ns/day, 108.707 hours/ns, 2.555 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    | 390.84     | 390.84     | 390.84     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076407   | 0.076407   | 0.076407   |   0.0 |  0.02
Output  | 0.00019099 | 0.00019099 | 0.00019099 |   0.0 |  0.00
Modify  | 0.36849    | 0.36849    | 0.36849    |   0.0 |  0.09
Other   |            | 0.05901    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8218.5034   -8218.5034   -8287.8265   -8287.8265    268.28746    268.28746    24137.674    24137.674   -2522.4775   -2522.4775 
    5000   -8219.8001   -8219.8001   -8290.7304   -8290.7304    274.50775    274.50775    24114.924    24114.924   -649.28967   -649.28967 
Loop time of 398.046 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.217 ns/day, 110.568 hours/ns, 2.512 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    | 397.53     | 397.53     | 397.53     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078279   | 0.078279   | 0.078279   |   0.0 |  0.02
Output  | 0.00021363 | 0.00021363 | 0.00021363 |   0.0 |  0.00
Modify  | 0.38142    | 0.38142    | 0.38142    |   0.0 |  0.10
Other   |            | 0.05968    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 275.119100954357, Press = 111.96972348155
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8221.0919   -8221.0919   -8291.4582   -8291.4582    272.32463    272.32463     24106.78     24106.78    345.48365    345.48365 
    7000   -8216.5687   -8216.5687   -8289.0526   -8289.0526    280.52001    280.52001    24105.698    24105.698    390.80689    390.80689 
Loop time of 412.527 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.209 ns/day, 114.591 hours/ns, 2.424 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    | 411.97     | 411.97     | 411.97     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079021   | 0.079021   | 0.079021   |   0.0 |  0.02
Output  | 0.0002379  | 0.0002379  | 0.0002379  |   0.0 |  0.00
Modify  | 0.41403    | 0.41403    | 0.41403    |   0.0 |  0.10
Other   |            | 0.06035    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 275.098574993654, Press = 42.6718315766091
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8216.5687   -8216.5687   -8289.0526   -8289.0526    280.52001    280.52001    24105.698    24105.698    390.80689    390.80689 
    8000   -8219.4468   -8219.4468   -8290.4926   -8290.4926    274.95466    274.95466    24095.988    24095.988    875.47755    875.47755 
Loop time of 406.402 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.890 hours/ns, 2.461 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    | 405.86     | 405.86     | 405.86     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078338   | 0.078338   | 0.078338   |   0.0 |  0.02
Output  | 0.00015128 | 0.00015128 | 0.00015128 |   0.0 |  0.00
Modify  | 0.40724    | 0.40724    | 0.40724    |   0.0 |  0.10
Other   |            | 0.06052    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 274.686075495714, Press = 22.2595857263623
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8219.4468   -8219.4468   -8290.4926   -8290.4926    274.95466    274.95466    24095.988    24095.988    875.47755    875.47755 
    9000    -8222.598    -8222.598   -8292.3556   -8292.3556     269.9694     269.9694    24101.584    24101.584    256.81977    256.81977 
Loop time of 405.444 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.623 hours/ns, 2.466 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    | 404.9      | 404.9      | 404.9      |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078557   | 0.078557   | 0.078557   |   0.0 |  0.02
Output  | 0.00021512 | 0.00021512 | 0.00021512 |   0.0 |  0.00
Modify  | 0.40726    | 0.40726    | 0.40726    |   0.0 |  0.10
Other   |            | 0.06039    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 274.528283724357, Press = 15.088794946742
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -8222.598    -8222.598   -8292.3556   -8292.3556     269.9694     269.9694    24101.584    24101.584    256.81977    256.81977 
   10000    -8218.129    -8218.129   -8289.5564   -8289.5564    276.43143    276.43143    24092.678    24092.678    1438.4423    1438.4423 
Loop time of 403.01 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.214 ns/day, 111.947 hours/ns, 2.481 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    | 402.47     | 402.47     | 402.47     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077874   | 0.077874   | 0.077874   |   0.0 |  0.02
Output  | 0.0002054  | 0.0002054  | 0.0002054  |   0.0 |  0.00
Modify  | 0.40266    | 0.40266    | 0.40266    |   0.0 |  0.10
Other   |            | 0.05945    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 274.18974922636, Press = 20.0336072489215
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -8218.129    -8218.129   -8289.5564   -8289.5564    276.43143    276.43143    24092.678    24092.678    1438.4423    1438.4423 
   11000   -8222.3829   -8222.3829   -8291.6149   -8291.6149    267.93473    267.93473    24093.258    24093.258     1863.289     1863.289 
Loop time of 406.772 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.212 ns/day, 112.992 hours/ns, 2.458 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 406.22     | 406.22     | 406.22     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07996    | 0.07996    | 0.07996    |   0.0 |  0.02
Output  | 0.00015073 | 0.00015073 | 0.00015073 |   0.0 |  0.00
Modify  | 0.41234    | 0.41234    | 0.41234    |   0.0 |  0.10
Other   |            | 0.06059    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 273.726319568233, Press = 15.4888330184784
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8222.3829   -8222.3829   -8291.6149   -8291.6149    267.93473    267.93473    24093.258    24093.258     1863.289     1863.289 
   12000   -8219.9733   -8219.9733   -8292.1847   -8292.1847    279.46576    279.46576    24065.603    24065.603    4004.1902    4004.1902 
Loop time of 407.566 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.212 ns/day, 113.213 hours/ns, 2.454 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    | 407.02     | 407.02     | 407.02     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07886    | 0.07886    | 0.07886    |   0.0 |  0.02
Output  | 0.00016467 | 0.00016467 | 0.00016467 |   0.0 |  0.00
Modify  | 0.4081     | 0.4081     | 0.4081     |   0.0 |  0.10
Other   |            | 0.06024    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 273.492903267828, Press = 11.8899503854359
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8219.9733   -8219.9733   -8292.1847   -8292.1847    279.46576    279.46576    24065.603    24065.603    4004.1902    4004.1902 
   13000   -8220.5718   -8220.5718   -8290.3109   -8290.3109    269.89737    269.89737    24076.445    24076.445    2590.7519    2590.7519 
Loop time of 406.658 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.212 ns/day, 112.960 hours/ns, 2.459 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    | 406.11     | 406.11     | 406.11     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079085   | 0.079085   | 0.079085   |   0.0 |  0.02
Output  | 0.00015427 | 0.00015427 | 0.00015427 |   0.0 |  0.00
Modify  | 0.41114    | 0.41114    | 0.41114    |   0.0 |  0.10
Other   |            | 0.0607     |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 273.337538279423, Press = 5.15294632449662
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8220.5718   -8220.5718   -8290.3109   -8290.3109    269.89737    269.89737    24076.445    24076.445    2590.7519    2590.7519 
   14000   -8214.6627   -8214.6627   -8287.3913   -8287.3913    281.46721    281.46721    24087.647    24087.647     2274.013     2274.013 
Loop time of 412.108 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.210 ns/day, 114.475 hours/ns, 2.427 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 411.55     | 411.55     | 411.55     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079631   | 0.079631   | 0.079631   |   0.0 |  0.02
Output  | 0.0001545  | 0.0001545  | 0.0001545  |   0.0 |  0.00
Modify  | 0.41472    | 0.41472    | 0.41472    |   0.0 |  0.10
Other   |            | 0.06124    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 273.584637556829, Press = 4.20129804404632
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8214.6627   -8214.6627   -8287.3913   -8287.3913    281.46721    281.46721    24087.647    24087.647     2274.013     2274.013 
   15000   -8221.5532   -8221.5532   -8289.9496   -8289.9496    264.70129    264.70129    24114.539    24114.539   -846.81175   -846.81175 
Loop time of 408.386 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.212 ns/day, 113.440 hours/ns, 2.449 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    | 407.84     | 407.84     | 407.84     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07913    | 0.07913    | 0.07913    |   0.0 |  0.02
Output  | 0.00015537 | 0.00015537 | 0.00015537 |   0.0 |  0.00
Modify  | 0.40454    | 0.40454    | 0.40454    |   0.0 |  0.10
Other   |            | 0.06023    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 273.653703734057, Press = 4.75585532815142
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8221.5532   -8221.5532   -8289.9496   -8289.9496    264.70129    264.70129    24114.539    24114.539   -846.81175   -846.81175 
   16000   -8220.9716   -8220.9716   -8289.8674   -8289.8674    266.63392    266.63392    24115.682    24115.682   -1406.2637   -1406.2637 
Loop time of 410.367 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.211 ns/day, 113.991 hours/ns, 2.437 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    | 409.82     | 409.82     | 409.82     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079013   | 0.079013   | 0.079013   |   0.0 |  0.02
Output  | 0.00015079 | 0.00015079 | 0.00015079 |   0.0 |  0.00
Modify  | 0.40948    | 0.40948    | 0.40948    |   0.0 |  0.10
Other   |            | 0.06126    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 273.63282937482, Press = 3.39336927944868
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8220.9716   -8220.9716   -8289.8674   -8289.8674    266.63392    266.63392    24115.682    24115.682   -1406.2637   -1406.2637 
   17000   -8220.0328   -8220.0328    -8291.327    -8291.327    275.91603    275.91603    24102.052    24102.052    995.30134    995.30134 
Loop time of 402.887 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.214 ns/day, 111.913 hours/ns, 2.482 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    | 402.35     | 402.35     | 402.35     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078245   | 0.078245   | 0.078245   |   0.0 |  0.02
Output  | 0.00015207 | 0.00015207 | 0.00015207 |   0.0 |  0.00
Modify  | 0.40208    | 0.40208    | 0.40208    |   0.0 |  0.10
Other   |            | 0.06014    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 273.498753397405, Press = 0.975728207343566
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8220.0328   -8220.0328    -8291.327    -8291.327    275.91603    275.91603    24102.052    24102.052    995.30134    995.30134 
   18000   -8223.9437   -8223.9437   -8292.7913   -8292.7913    266.44721    266.44721    24094.186    24094.186    727.53505    727.53505 
Loop time of 403.46 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.214 ns/day, 112.072 hours/ns, 2.479 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    | 402.92     | 402.92     | 402.92     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078634   | 0.078634   | 0.078634   |   0.0 |  0.02
Output  | 0.00022954 | 0.00022954 | 0.00022954 |   0.0 |  0.00
Modify  | 0.40099    | 0.40099    | 0.40099    |   0.0 |  0.10
Other   |            | 0.06031    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 273.325956563783, Press = -0.875454914532925
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8223.9437   -8223.9437   -8292.7913   -8292.7913    266.44721    266.44721    24094.186    24094.186    727.53505    727.53505 
   19000   -8219.3235   -8219.3235   -8290.4754   -8290.4754    275.36501    275.36501    24110.987    24110.987   -5.5760452   -5.5760452 
Loop time of 408.792 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.211 ns/day, 113.553 hours/ns, 2.446 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    | 408.24     | 408.24     | 408.24     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079775   | 0.079775   | 0.079775   |   0.0 |  0.02
Output  | 0.00015383 | 0.00015383 | 0.00015383 |   0.0 |  0.00
Modify  | 0.415      | 0.415      | 0.415      |   0.0 |  0.10
Other   |            | 0.06083    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 273.253075191005, Press = 0.263876963875027
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8219.3235   -8219.3235   -8290.4754   -8290.4754    275.36501    275.36501    24110.987    24110.987   -5.5760452   -5.5760452 
   20000   -8221.0352   -8221.0352   -8291.2077   -8291.2077    271.57515    271.57515    24125.851    24125.851   -1211.5994   -1211.5994 
Loop time of 409.393 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.211 ns/day, 113.720 hours/ns, 2.443 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    | 408.84     | 408.84     | 408.84     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079175   | 0.079175   | 0.079175   |   0.0 |  0.02
Output  | 0.00015362 | 0.00015362 | 0.00015362 |   0.0 |  0.00
Modify  | 0.4095     | 0.4095     | 0.4095     |   0.0 |  0.10
Other   |            | 0.06083    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 273.133391229489, Press = 1.14055321799533
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8221.0352   -8221.0352   -8291.2077   -8291.2077    271.57515    271.57515    24125.851    24125.851   -1211.5994   -1211.5994 
   21000   -8218.8441   -8218.8441    -8290.204    -8290.204    276.17033    276.17033    24125.105    24125.105   -1238.6219   -1238.6219 
Loop time of 407.212 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.212 ns/day, 113.114 hours/ns, 2.456 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    | 406.67     | 406.67     | 406.67     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078669   | 0.078669   | 0.078669   |   0.0 |  0.02
Output  | 0.00020741 | 0.00020741 | 0.00020741 |   0.0 |  0.00
Modify  | 0.40529    | 0.40529    | 0.40529    |   0.0 |  0.10
Other   |            | 0.06034    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 273.146490628162, Press = -1.30843612682841
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8218.8441   -8218.8441    -8290.204    -8290.204    276.17033    276.17033    24125.105    24125.105   -1238.6219   -1238.6219 
   22000   -8222.7138   -8222.7138   -8292.5837   -8292.5837    270.40376    270.40376    24131.451    24131.451   -2281.5027   -2281.5027 
Loop time of 400.8 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.216 ns/day, 111.333 hours/ns, 2.495 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    | 400.26     | 400.26     | 400.26     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07837    | 0.07837    | 0.07837    |   0.0 |  0.02
Output  | 0.00015632 | 0.00015632 | 0.00015632 |   0.0 |  0.00
Modify  | 0.40244    | 0.40244    | 0.40244    |   0.0 |  0.10
Other   |            | 0.06077    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 273.020370246198, Press = 1.56014926546773
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8222.7138   -8222.7138   -8292.5837   -8292.5837    270.40376    270.40376    24131.451    24131.451   -2281.5027   -2281.5027 
   23000    -8220.666    -8220.666   -8289.7672   -8289.7672    267.42913    267.42913    24118.538    24118.538   -764.60028   -764.60028 
Loop time of 397.002 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.218 ns/day, 110.278 hours/ns, 2.519 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    | 396.47     | 396.47     | 396.47     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077157   | 0.077157   | 0.077157   |   0.0 |  0.02
Output  | 0.00015237 | 0.00015237 | 0.00015237 |   0.0 |  0.00
Modify  | 0.39536    | 0.39536    | 0.39536    |   0.0 |  0.10
Other   |            | 0.05966    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 272.949484630729, Press = 4.53823641088026
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -8220.666    -8220.666   -8289.7672   -8289.7672    267.42913    267.42913    24118.538    24118.538   -764.60028   -764.60028 
   24000    -8219.383    -8219.383   -8290.6883   -8290.6883    275.95875    275.95875     24124.95     24124.95   -1336.1083   -1336.1083 
Loop time of 397.32 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.217 ns/day, 110.367 hours/ns, 2.517 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    | 396.78     | 396.78     | 396.78     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078037   | 0.078037   | 0.078037   |   0.0 |  0.02
Output  | 0.00018576 | 0.00018576 | 0.00018576 |   0.0 |  0.00
Modify  | 0.39864    | 0.39864    | 0.39864    |   0.0 |  0.10
Other   |            | 0.05953    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 272.927830932018, Press = 2.64606499744553
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -8219.383    -8219.383   -8290.6883   -8290.6883    275.95875    275.95875     24124.95     24124.95   -1336.1083   -1336.1083 
   25000    -8220.984    -8220.984    -8291.707    -8291.707    273.70513    273.70513    24097.786    24097.786    474.04832    474.04832 
Loop time of 400.538 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.216 ns/day, 111.261 hours/ns, 2.497 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    | 400        | 400        | 400        |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077585   | 0.077585   | 0.077585   |   0.0 |  0.02
Output  | 0.00020485 | 0.00020485 | 0.00020485 |   0.0 |  0.00
Modify  | 0.39714    | 0.39714    | 0.39714    |   0.0 |  0.10
Other   |            | 0.05993    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 272.93915490588, Press = 5.17132247979722
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    -8220.984    -8220.984    -8291.707    -8291.707    273.70513    273.70513    24097.786    24097.786    474.04832    474.04832 
   26000   -8218.0604   -8218.0604   -8290.2673   -8290.2673    279.44807    279.44807      24073.9      24073.9    3130.6796    3130.6796 
Loop time of 403.228 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.214 ns/day, 112.008 hours/ns, 2.480 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    | 402.68     | 402.68     | 402.68     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078744   | 0.078744   | 0.078744   |   0.0 |  0.02
Output  | 0.00042208 | 0.00042208 | 0.00042208 |   0.0 |  0.00
Modify  | 0.40647    | 0.40647    | 0.40647    |   0.0 |  0.10
Other   |            | 0.06041    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 272.945806637817, Press = 6.39195101818567
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8218.0604   -8218.0604   -8290.2673   -8290.2673    279.44807    279.44807      24073.9      24073.9    3130.6796    3130.6796 
   27000   -8219.0365   -8219.0365   -8290.3769   -8290.3769    276.09504    276.09504    24087.924    24087.924    1841.8209    1841.8209 
Loop time of 401.335 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.215 ns/day, 111.482 hours/ns, 2.492 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    | 400.79     | 400.79     | 400.79     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079382   | 0.079382   | 0.079382   |   0.0 |  0.02
Output  | 0.00015227 | 0.00015227 | 0.00015227 |   0.0 |  0.00
Modify  | 0.40601    | 0.40601    | 0.40601    |   0.0 |  0.10
Other   |            | 0.06048    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 272.925567206841, Press = 4.1628144594747
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8219.0365   -8219.0365   -8290.3769   -8290.3769    276.09504    276.09504    24087.924    24087.924    1841.8209    1841.8209 
   28000   -8220.1561   -8220.1561   -8290.2641   -8290.2641    271.32542    271.32542    24092.406    24092.406     1178.944     1178.944 
Loop time of 401.726 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.215 ns/day, 111.590 hours/ns, 2.489 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    | 401.18     | 401.18     | 401.18     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078431   | 0.078431   | 0.078431   |   0.0 |  0.02
Output  | 0.00019102 | 0.00019102 | 0.00019102 |   0.0 |  0.00
Modify  | 0.40275    | 0.40275    | 0.40275    |   0.0 |  0.10
Other   |            | 0.06019    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 272.875733181097, Press = 2.68850507423923
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8220.1561   -8220.1561   -8290.2641   -8290.2641    271.32542    271.32542    24092.406    24092.406     1178.944     1178.944 
   29000   -8217.9275   -8217.9275   -8290.1417   -8290.1417    279.47626    279.47626    24118.331    24118.331   -417.26931   -417.26931 
Loop time of 403.226 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.214 ns/day, 112.007 hours/ns, 2.480 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    | 402.69     | 402.69     | 402.69     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077845   | 0.077845   | 0.077845   |   0.0 |  0.02
Output  | 0.0001575  | 0.0001575  | 0.0001575  |   0.0 |  0.00
Modify  | 0.40172    | 0.40172    | 0.40172    |   0.0 |  0.10
Other   |            | 0.06029    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 272.828381920379, Press = 2.78140421015198
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8217.9275   -8217.9275   -8290.1417   -8290.1417    279.47626    279.47626    24118.331    24118.331   -417.26931   -417.26931 
   30000   -8219.8929   -8219.8929   -8290.8078   -8290.8078     274.4481     274.4481     24130.25     24130.25   -1911.6021   -1911.6021 
Loop time of 406.097 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.805 hours/ns, 2.462 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    | 405.55     | 405.55     | 405.55     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079072   | 0.079072   | 0.079072   |   0.0 |  0.02
Output  | 0.00020789 | 0.00020789 | 0.00020789 |   0.0 |  0.00
Modify  | 0.40803    | 0.40803    | 0.40803    |   0.0 |  0.10
Other   |            | 0.06104    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 272.852251088843, Press = 0.537877460082015
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8219.8929   -8219.8929   -8290.8078   -8290.8078     274.4481     274.4481     24130.25     24130.25   -1911.6021   -1911.6021 
   31000   -8219.4563   -8219.4563   -8290.9584   -8290.9584    276.72039    276.72039    24125.277    24125.277    -1100.454    -1100.454 
Loop time of 397.088 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.218 ns/day, 110.302 hours/ns, 2.518 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    | 396.56     | 396.56     | 396.56     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076923   | 0.076923   | 0.076923   |   0.0 |  0.02
Output  | 0.00020912 | 0.00020912 | 0.00020912 |   0.0 |  0.00
Modify  | 0.39174    | 0.39174    | 0.39174    |   0.0 |  0.10
Other   |            | 0.0595     |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 272.850890159648, Press = -0.00122839227532551
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -8219.4563   -8219.4563   -8290.9584   -8290.9584    276.72039    276.72039    24125.277    24125.277    -1100.454    -1100.454 
   32000   -8222.2751   -8222.2751   -8290.8165   -8290.8165    265.26207    265.26207    24143.058    24143.058   -2768.4322   -2768.4322 
Loop time of 398.983 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.217 ns/day, 110.829 hours/ns, 2.506 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    | 398.44     | 398.44     | 398.44     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077342   | 0.077342   | 0.077342   |   0.0 |  0.02
Output  | 0.00018533 | 0.00018533 | 0.00018533 |   0.0 |  0.00
Modify  | 0.40132    | 0.40132    | 0.40132    |   0.0 |  0.10
Other   |            | 0.06009    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 272.95030806811, Press = 1.90356722503198
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -8222.2751   -8222.2751   -8290.8165   -8290.8165    265.26207    265.26207    24143.058    24143.058   -2768.4322   -2768.4322 
   33000   -8221.0928   -8221.0928   -8292.1273   -8292.1273     274.9106     274.9106    24150.191    24150.191   -3157.5386   -3157.5386 
Loop time of 396.711 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.218 ns/day, 110.197 hours/ns, 2.521 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    | 396.18     | 396.18     | 396.18     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076606   | 0.076606   | 0.076606   |   0.0 |  0.02
Output  | 0.00015522 | 0.00015522 | 0.00015522 |   0.0 |  0.00
Modify  | 0.39004    | 0.39004    | 0.39004    |   0.0 |  0.10
Other   |            | 0.0591     |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115998.0 ave      115998 max      115998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115998
Ave neighs/atom = 57.999000
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 = 272.946681950047, Press = 2.67258053603577
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -8221.0928   -8221.0928   -8292.1273   -8292.1273     274.9106     274.9106    24150.191    24150.191   -3157.5386   -3157.5386 
   34000   -8219.4042   -8219.4042    -8290.213    -8290.213    274.03745    274.03745    24125.521    24125.521   -1364.5583   -1364.5583 
Loop time of 411.796 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.210 ns/day, 114.388 hours/ns, 2.428 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    | 411.23     | 411.23     | 411.23     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080582   | 0.080582   | 0.080582   |   0.0 |  0.02
Output  | 0.00024425 | 0.00024425 | 0.00024425 |   0.0 |  0.00
Modify  | 0.42017    | 0.42017    | 0.42017    |   0.0 |  0.10
Other   |            | 0.06148    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 272.860277153337, Press = 3.0325367486008
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -8219.4042   -8219.4042    -8290.213    -8290.213    274.03745    274.03745    24125.521    24125.521   -1364.5583   -1364.5583 
   35000   -8220.3869   -8220.3869   -8291.4315   -8291.4315     274.9502     274.9502    24113.652    24113.652   -147.38638   -147.38638 
Loop time of 413.901 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.209 ns/day, 114.973 hours/ns, 2.416 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    | 413.35     | 413.35     | 413.35     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079011   | 0.079011   | 0.079011   |   0.0 |  0.02
Output  | 0.00015356 | 0.00015356 | 0.00015356 |   0.0 |  0.00
Modify  | 0.41383    | 0.41383    | 0.41383    |   0.0 |  0.10
Other   |            | 0.06136    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 272.854078123146, Press = 3.24854661472392
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -8220.3869   -8220.3869   -8291.4315   -8291.4315     274.9502     274.9502    24113.652    24113.652   -147.38638   -147.38638 
   36000   -8220.3671   -8220.3671   -8290.1149   -8290.1149    269.93118    269.93118    24122.404    24122.404   -858.96812   -858.96812 
Loop time of 408.963 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.211 ns/day, 113.601 hours/ns, 2.445 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 408.4      | 408.4      | 408.4      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079946   | 0.079946   | 0.079946   |   0.0 |  0.02
Output  | 0.00015531 | 0.00015531 | 0.00015531 |   0.0 |  0.00
Modify  | 0.41681    | 0.41681    | 0.41681    |   0.0 |  0.10
Other   |            | 0.06127    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 272.952311639935, Press = 2.97563967465695
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -8220.3671   -8220.3671   -8290.1149   -8290.1149    269.93118    269.93118    24122.404    24122.404   -858.96812   -858.96812 
   37000   -8219.2479   -8219.2479   -8290.2051   -8290.2051    274.61173    274.61173    24108.181    24108.181     162.2323     162.2323 
Loop time of 410.409 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.211 ns/day, 114.002 hours/ns, 2.437 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    | 409.85     | 409.85     | 409.85     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079609   | 0.079609   | 0.079609   |   0.0 |  0.02
Output  | 0.00015616 | 0.00015616 | 0.00015616 |   0.0 |  0.00
Modify  | 0.41401    | 0.41401    | 0.41401    |   0.0 |  0.10
Other   |            | 0.06096    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 272.944604301504, Press = 2.72181641116097
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -8219.2479   -8219.2479   -8290.2051   -8290.2051    274.61173    274.61173    24108.181    24108.181     162.2323     162.2323 
   38000   -8221.6372   -8221.6372   -8292.4988   -8292.4988    274.24206    274.24206    24095.254    24095.254    1189.6681    1189.6681 
Loop time of 406.099 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.805 hours/ns, 2.462 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    | 405.55     | 405.55     | 405.55     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07935    | 0.07935    | 0.07935    |   0.0 |  0.02
Output  | 0.00021338 | 0.00021338 | 0.00021338 |   0.0 |  0.00
Modify  | 0.40879    | 0.40879    | 0.40879    |   0.0 |  0.10
Other   |            | 0.06071    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 272.883158248512, Press = 3.71880702473762
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -8221.6372   -8221.6372   -8292.4988   -8292.4988    274.24206    274.24206    24095.254    24095.254    1189.6681    1189.6681 
   39000   -8217.6464   -8217.6464   -8290.3319   -8290.3319    281.30044    281.30044    24061.027    24061.027    4049.1591    4049.1591 
Loop time of 409.764 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.211 ns/day, 113.823 hours/ns, 2.440 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    | 409.21     | 409.21     | 409.21     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079514   | 0.079514   | 0.079514   |   0.0 |  0.02
Output  | 0.00015712 | 0.00015712 | 0.00015712 |   0.0 |  0.00
Modify  | 0.41238    | 0.41238    | 0.41238    |   0.0 |  0.10
Other   |            | 0.0609     |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 272.906458039485, Press = 4.56578126831824
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -8217.6464   -8217.6464   -8290.3319   -8290.3319    281.30044    281.30044    24061.027    24061.027    4049.1591    4049.1591 
   40000    -8221.066    -8221.066   -8291.4398   -8291.4398     272.3538     272.3538    24085.175    24085.175    1956.3988    1956.3988 
Loop time of 412.474 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.209 ns/day, 114.576 hours/ns, 2.424 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    | 411.92     | 411.92     | 411.92     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078471   | 0.078471   | 0.078471   |   0.0 |  0.02
Output  | 0.00015464 | 0.00015464 | 0.00015464 |   0.0 |  0.00
Modify  | 0.41013    | 0.41013    | 0.41013    |   0.0 |  0.10
Other   |            | 0.06124    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 272.969181268895, Press = 2.23012492036958
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000    -8221.066    -8221.066   -8291.4398   -8291.4398     272.3538     272.3538    24085.175    24085.175    1956.3988    1956.3988 
   41000   -8221.4695   -8221.4695   -8290.2428   -8290.2428    266.15972    266.15972    24074.073    24074.073    2587.7821    2587.7821 
Loop time of 405.397 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.610 hours/ns, 2.467 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    | 404.85     | 404.85     | 404.85     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079352   | 0.079352   | 0.079352   |   0.0 |  0.02
Output  | 0.0001548  | 0.0001548  | 0.0001548  |   0.0 |  0.00
Modify  | 0.40783    | 0.40783    | 0.40783    |   0.0 |  0.10
Other   |            | 0.05999    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 273.016367644558, Press = 2.19050801542441
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -8221.4695   -8221.4695   -8290.2428   -8290.2428    266.15972    266.15972    24074.073    24074.073    2587.7821    2587.7821 
   42000   -8219.3812   -8219.3812   -8289.4709   -8289.4709    271.25442    271.25442    24088.066    24088.066    1436.8746    1436.8746 
Loop time of 405.189 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.552 hours/ns, 2.468 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    | 404.64     | 404.64     | 404.64     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078523   | 0.078523   | 0.078523   |   0.0 |  0.02
Output  | 0.0001563  | 0.0001563  | 0.0001563  |   0.0 |  0.00
Modify  | 0.40952    | 0.40952    | 0.40952    |   0.0 |  0.10
Other   |            | 0.06107    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 272.982094447509, Press = 1.8033263508368
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -8219.3812   -8219.3812   -8289.4709   -8289.4709    271.25442    271.25442    24088.066    24088.066    1436.8746    1436.8746 
   43000   -8222.9399   -8222.9399   -8291.7377   -8291.7377    266.25459    266.25459    24082.068    24082.068    2189.2303    2189.2303 
Loop time of 413.543 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.209 ns/day, 114.873 hours/ns, 2.418 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    | 412.99     | 412.99     | 412.99     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07991    | 0.07991    | 0.07991    |   0.0 |  0.02
Output  | 0.00015253 | 0.00015253 | 0.00015253 |   0.0 |  0.00
Modify  | 0.41492    | 0.41492    | 0.41492    |   0.0 |  0.10
Other   |            | 0.06103    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 272.91927425745, Press = 2.03686175520038
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -8222.9399   -8222.9399   -8291.7377   -8291.7377    266.25459    266.25459    24082.068    24082.068    2189.2303    2189.2303 
   44000   -8222.2756   -8222.2756   -8292.9516   -8292.9516    273.52379    273.52379    24058.875    24058.875    4661.7331    4661.7331 
Loop time of 404.766 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.435 hours/ns, 2.471 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 404.21     | 404.21     | 404.21     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079538   | 0.079538   | 0.079538   |   0.0 |  0.02
Output  | 0.00020892 | 0.00020892 | 0.00020892 |   0.0 |  0.00
Modify  | 0.41144    | 0.41144    | 0.41144    |   0.0 |  0.10
Other   |            | 0.06074    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 272.912162611157, Press = 2.7675768958525
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -8222.2756   -8222.2756   -8292.9516   -8292.9516    273.52379    273.52379    24058.875    24058.875    4661.7331    4661.7331 
   45000   -8215.2775   -8215.2775   -8287.7765   -8287.7765    280.57836    280.57836    24063.677    24063.677    4152.0441    4152.0441 
Loop time of 402.672 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.215 ns/day, 111.853 hours/ns, 2.483 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    | 402.13     | 402.13     | 402.13     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077591   | 0.077591   | 0.077591   |   0.0 |  0.02
Output  | 0.00015718 | 0.00015718 | 0.00015718 |   0.0 |  0.00
Modify  | 0.40004    | 0.40004    | 0.40004    |   0.0 |  0.10
Other   |            | 0.05964    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 272.942646880839, Press = 1.32458568683437
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -8215.2775   -8215.2775   -8287.7765   -8287.7765    280.57836    280.57836    24063.677    24063.677    4152.0441    4152.0441 
   46000   -8220.7883   -8220.7883   -8290.9015   -8290.9015    271.34528    271.34528      24111.9      24111.9    220.32175    220.32175 
Loop time of 402.579 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.215 ns/day, 111.827 hours/ns, 2.484 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    | 402.04     | 402.04     | 402.04     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077465   | 0.077465   | 0.077465   |   0.0 |  0.02
Output  | 0.0002154  | 0.0002154  | 0.0002154  |   0.0 |  0.00
Modify  | 0.40393    | 0.40393    | 0.40393    |   0.0 |  0.10
Other   |            | 0.06019    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 272.983075665338, Press = 1.20561394042416
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -8220.7883   -8220.7883   -8290.9015   -8290.9015    271.34528    271.34528      24111.9      24111.9    220.32175    220.32175 
   47000   -8218.7675   -8218.7675   -8290.0209   -8290.0209    275.75811    275.75811    24094.724    24094.724    1375.4132    1375.4132 
Loop time of 409.768 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.211 ns/day, 113.824 hours/ns, 2.440 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    | 409.22     | 409.22     | 409.22     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078723   | 0.078723   | 0.078723   |   0.0 |  0.02
Output  | 0.00015407 | 0.00015407 | 0.00015407 |   0.0 |  0.00
Modify  | 0.40804    | 0.40804    | 0.40804    |   0.0 |  0.10
Other   |            | 0.06045    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 273.050541976991, Press = 1.06879479173234
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -8218.7675   -8218.7675   -8290.0209   -8290.0209    275.75811    275.75811    24094.724    24094.724    1375.4132    1375.4132 
   48000   -8220.1686   -8220.1686   -8291.3999   -8291.3999    275.67265    275.67265    24109.707    24109.707    315.09221    315.09221 
Loop time of 408.286 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.212 ns/day, 113.413 hours/ns, 2.449 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    | 407.74     | 407.74     | 407.74     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078809   | 0.078809   | 0.078809   |   0.0 |  0.02
Output  | 0.00015274 | 0.00015274 | 0.00015274 |   0.0 |  0.00
Modify  | 0.40851    | 0.40851    | 0.40851    |   0.0 |  0.10
Other   |            | 0.0603     |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 273.058850343396, Press = 1.19325962923506
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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -8220.1686   -8220.1686   -8291.3999   -8291.3999    275.67265    275.67265    24109.707    24109.707    315.09221    315.09221 
   49000   -8222.6074   -8222.6074   -8291.7661   -8291.7661    267.65157    267.65157    24105.329    24105.329    694.32296    694.32296 
Loop time of 406.701 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.212 ns/day, 112.972 hours/ns, 2.459 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    | 406.16     | 406.16     | 406.16     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078213   | 0.078213   | 0.078213   |   0.0 |  0.02
Output  | 0.00015507 | 0.00015507 | 0.00015507 |   0.0 |  0.00
Modify  | 0.4056     | 0.4056     | 0.4056     |   0.0 |  0.10
Other   |            | 0.06075    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
24109.3540614968

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0