# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.619999974966049*${_u_distance}
variable latticeconst_converted equal 3.619999974966049*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61999997496605
Lattice spacing in x,y,z = 3.6200000 3.6200000 3.6200000
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 (36.200000 36.200000 36.200000)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.200000 36.200000 36.200000)
  create_atoms CPU = 0.005 seconds

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu

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

kim interactions Cu
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_Wagner_2007_Cu__MO_313717476091_001
pair_coeff * * Cu
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47437.9270158353    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9270158353/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9270158353/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9270158353/(1*1*${_u_distance})
variable      V0_metal equal 47437.9270158353/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47437.9270158353*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47437.9270158353 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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_313717476091_001#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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13987.791   -13987.791       -14160       -14160       333.15       333.15    47437.927    47437.927    3877.4978    3877.4978 
    1000   -13848.287   -13848.287   -14017.807   -14017.807    327.94896    327.94896    47756.743    47756.743    2513.5308    2513.5308 
Loop time of 198.905 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.434 ns/day, 55.251 hours/ns, 5.028 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    | 197.98     | 197.98     | 197.98     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1532     | 0.1532     | 0.1532     |   0.0 |  0.08
Output  | 0.00027003 | 0.00027003 | 0.00027003 |   0.0 |  0.00
Modify  | 0.67234    | 0.67234    | 0.67234    |   0.0 |  0.34
Other   |            | 0.09787    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13848.287   -13848.287   -14017.807   -14017.807    327.94896    327.94896    47756.743    47756.743    2513.5308    2513.5308 
    2000   -13836.665   -13836.665   -14011.165   -14011.165    337.58302    337.58302    47826.434    47826.434     461.6382     461.6382 
Loop time of 205.279 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.421 ns/day, 57.022 hours/ns, 4.871 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    | 204.36     | 204.36     | 204.36     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15254    | 0.15254    | 0.15254    |   0.0 |  0.07
Output  | 0.00021218 | 0.00021218 | 0.00021218 |   0.0 |  0.00
Modify  | 0.66379    | 0.66379    | 0.66379    |   0.0 |  0.32
Other   |            | 0.09759    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311540.0 ave      311540 max      311540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311540
Ave neighs/atom = 77.885000
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13836.665   -13836.665   -14011.165   -14011.165    337.58302    337.58302    47826.434    47826.434     461.6382     461.6382 
    3000   -13839.293   -13839.293    -14009.93    -14009.93     330.1091     330.1091    47838.279    47838.279     60.74245     60.74245 
Loop time of 205.92 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.420 ns/day, 57.200 hours/ns, 4.856 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    | 205        | 205        | 205        |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15234    | 0.15234    | 0.15234    |   0.0 |  0.07
Output  | 0.00021765 | 0.00021765 | 0.00021765 |   0.0 |  0.00
Modify  | 0.66588    | 0.66588    | 0.66588    |   0.0 |  0.32
Other   |            | 0.09857    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311430.0 ave      311430 max      311430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311430
Ave neighs/atom = 77.857500
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13839.293   -13839.293    -14009.93    -14009.93     330.1091     330.1091    47838.279    47838.279     60.74245     60.74245 
    4000   -13845.455   -13845.455   -14016.613   -14016.613    331.11636    331.11636    47878.918    47878.918   -1321.3514   -1321.3514 
Loop time of 205.056 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.421 ns/day, 56.960 hours/ns, 4.877 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    | 204.14     | 204.14     | 204.14     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15243    | 0.15243    | 0.15243    |   0.0 |  0.07
Output  | 0.00024942 | 0.00024942 | 0.00024942 |   0.0 |  0.00
Modify  | 0.66523    | 0.66523    | 0.66523    |   0.0 |  0.32
Other   |            | 0.09805    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311386.0 ave      311386 max      311386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311386
Ave neighs/atom = 77.846500
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13845.455   -13845.455   -14016.613   -14016.613    331.11636    331.11636    47878.918    47878.918   -1321.3514   -1321.3514 
    5000   -13842.284   -13842.284   -14014.476   -14014.476    333.11838    333.11838     47858.99     47858.99    -870.4789    -870.4789 
Loop time of 205.863 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.420 ns/day, 57.184 hours/ns, 4.858 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    | 204.94     | 204.94     | 204.94     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15388    | 0.15388    | 0.15388    |   0.0 |  0.07
Output  | 0.00018101 | 0.00018101 | 0.00018101 |   0.0 |  0.00
Modify  | 0.66892    | 0.66892    | 0.66892    |   0.0 |  0.32
Other   |            | 0.09839    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311420.0 ave      311420 max      311420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311420
Ave neighs/atom = 77.855000
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 = 334.598285147558, Press = -196.40244746076
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13842.284   -13842.284   -14014.476   -14014.476    333.11838    333.11838     47858.99     47858.99    -870.4789    -870.4789 
    6000   -13837.951   -13837.951   -14012.831   -14012.831    338.31767    338.31767    47848.228    47848.228   -219.11877   -219.11877 
Loop time of 205.7 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.420 ns/day, 57.139 hours/ns, 4.861 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    | 204.76     | 204.76     | 204.76     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15181    | 0.15181    | 0.15181    |   0.0 |  0.07
Output  | 0.00018101 | 0.00018101 | 0.00018101 |   0.0 |  0.00
Modify  | 0.69399    | 0.69399    | 0.69399    |   0.0 |  0.34
Other   |            | 0.09769    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311348.0 ave      311348 max      311348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311348
Ave neighs/atom = 77.837000
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 = 332.832533080182, Press = -40.7247066060427
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13837.951   -13837.951   -14012.831   -14012.831    338.31767    338.31767    47848.228    47848.228   -219.11877   -219.11877 
    7000   -13838.056   -13838.056   -14013.025   -14013.025    338.48941    338.48941    47819.344    47819.344    702.65241    702.65241 
Loop time of 206.081 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.419 ns/day, 57.245 hours/ns, 4.852 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    | 205.13     | 205.13     | 205.13     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15243    | 0.15243    | 0.15243    |   0.0 |  0.07
Output  | 0.00018007 | 0.00018007 | 0.00018007 |   0.0 |  0.00
Modify  | 0.69542    | 0.69542    | 0.69542    |   0.0 |  0.34
Other   |            | 0.09782    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311376.0 ave      311376 max      311376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311376
Ave neighs/atom = 77.844000
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 = 332.961551614257, Press = -21.6043210738479
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13838.056   -13838.056   -14013.025   -14013.025    338.48941    338.48941    47819.344    47819.344    702.65241    702.65241 
    8000   -13843.174   -13843.174   -14015.163   -14015.163    332.72457    332.72457    47782.577    47782.577    1565.5545    1565.5545 
Loop time of 206.654 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.418 ns/day, 57.404 hours/ns, 4.839 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    | 205.71     | 205.71     | 205.71     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15163    | 0.15163    | 0.15163    |   0.0 |  0.07
Output  | 0.0002218  | 0.0002218  | 0.0002218  |   0.0 |  0.00
Modify  | 0.69171    | 0.69171    | 0.69171    |   0.0 |  0.33
Other   |            | 0.09737    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311516.0 ave      311516 max      311516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311516
Ave neighs/atom = 77.879000
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 = 333.627759918759, Press = -4.2037475910461
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13843.174   -13843.174   -14015.163   -14015.163    332.72457    332.72457    47782.577    47782.577    1565.5545    1565.5545 
    9000    -13837.61    -13837.61   -14013.008   -14013.008    339.31951    339.31951    47756.017    47756.017    2275.2817    2275.2817 
Loop time of 206.099 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.419 ns/day, 57.250 hours/ns, 4.852 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    | 205.16     | 205.16     | 205.16     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15378    | 0.15378    | 0.15378    |   0.0 |  0.07
Output  | 0.00018165 | 0.00018165 | 0.00018165 |   0.0 |  0.00
Modify  | 0.69037    | 0.69037    | 0.69037    |   0.0 |  0.33
Other   |            | 0.09787    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311570.0 ave      311570 max      311570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311570
Ave neighs/atom = 77.892500
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 = 334.003111356085, Press = 7.18791011916732
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -13837.61    -13837.61   -14013.008   -14013.008    339.31951    339.31951    47756.017    47756.017    2275.2817    2275.2817 
   10000   -13839.027   -13839.027   -14012.647   -14012.647    335.87974    335.87974    47831.073    47831.073     313.4718     313.4718 
Loop time of 205.628 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.420 ns/day, 57.119 hours/ns, 4.863 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    | 204.68     | 204.68     | 204.68     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15387    | 0.15387    | 0.15387    |   0.0 |  0.07
Output  | 0.00021675 | 0.00021675 | 0.00021675 |   0.0 |  0.00
Modify  | 0.69408    | 0.69408    | 0.69408    |   0.0 |  0.34
Other   |            | 0.09824    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311470.0 ave      311470 max      311470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311470
Ave neighs/atom = 77.867500
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 = 334.036877402739, Press = 9.68437607362091
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13839.027   -13839.027   -14012.647   -14012.647    335.87974    335.87974    47831.073    47831.073     313.4718     313.4718 
   11000   -13841.658   -13841.658   -14013.831   -14013.831    333.07998    333.07998    47867.274    47867.274    -887.4802    -887.4802 
Loop time of 205.77 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.420 ns/day, 57.158 hours/ns, 4.860 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    | 204.83     | 204.83     | 204.83     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15395    | 0.15395    | 0.15395    |   0.0 |  0.07
Output  | 0.00022265 | 0.00022265 | 0.00022265 |   0.0 |  0.00
Modify  | 0.69123    | 0.69123    | 0.69123    |   0.0 |  0.34
Other   |            | 0.09727    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311436.0 ave      311436 max      311436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311436
Ave neighs/atom = 77.859000
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 = 333.978356574028, Press = 0.727092785969022
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13841.658   -13841.658   -14013.831   -14013.831    333.07998    333.07998    47867.274    47867.274    -887.4802    -887.4802 
   12000   -13844.959   -13844.959   -14014.823   -14014.823    328.61345    328.61345    47854.033    47854.033   -589.69836   -589.69836 
Loop time of 205.227 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.421 ns/day, 57.008 hours/ns, 4.873 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    | 204.29     | 204.29     | 204.29     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15169    | 0.15169    | 0.15169    |   0.0 |  0.07
Output  | 0.00017906 | 0.00017906 | 0.00017906 |   0.0 |  0.00
Modify  | 0.684      | 0.684      | 0.684      |   0.0 |  0.33
Other   |            | 0.09734    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311410.0 ave      311410 max      311410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311410
Ave neighs/atom = 77.852500
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 = 333.79562842513, Press = -3.76150185526744
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13844.959   -13844.959   -14014.823   -14014.823    328.61345    328.61345    47854.033    47854.033   -589.69836   -589.69836 
   13000    -13840.99    -13840.99   -14015.618   -14015.618    337.82942    337.82942     47843.71     47843.71   -507.30156   -507.30156 
Loop time of 204.941 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.422 ns/day, 56.928 hours/ns, 4.879 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    | 204.01     | 204.01     | 204.01     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15155    | 0.15155    | 0.15155    |   0.0 |  0.07
Output  | 0.00018156 | 0.00018156 | 0.00018156 |   0.0 |  0.00
Modify  | 0.68321    | 0.68321    | 0.68321    |   0.0 |  0.33
Other   |            | 0.09714    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311454.0 ave      311454 max      311454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311454
Ave neighs/atom = 77.863500
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 = 334.043331553981, Press = -3.9576796535353
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -13840.99    -13840.99   -14015.618   -14015.618    337.82942    337.82942     47843.71     47843.71   -507.30156   -507.30156 
   14000   -13841.228   -13841.228   -14014.415   -14014.415    335.04289    335.04289    47808.186    47808.186    698.83921    698.83921 
Loop time of 205.939 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.420 ns/day, 57.205 hours/ns, 4.856 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    | 205        | 205        | 205        |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15244    | 0.15244    | 0.15244    |   0.0 |  0.07
Output  | 0.0001796  | 0.0001796  | 0.0001796  |   0.0 |  0.00
Modify  | 0.68653    | 0.68653    | 0.68653    |   0.0 |  0.33
Other   |            | 0.09767    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311372.0 ave      311372 max      311372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311372
Ave neighs/atom = 77.843000
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 = 333.972548953825, Press = -2.9839000622977
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13841.228   -13841.228   -14014.415   -14014.415    335.04289    335.04289    47808.186    47808.186    698.83921    698.83921 
   15000   -13839.145   -13839.145   -14011.831   -14011.831    334.07197    334.07197     47759.74     47759.74    2193.9473    2193.9473 
Loop time of 206.574 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.418 ns/day, 57.382 hours/ns, 4.841 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    | 205.63     | 205.63     | 205.63     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1547     | 0.1547     | 0.1547     |   0.0 |  0.07
Output  | 0.00018066 | 0.00018066 | 0.00018066 |   0.0 |  0.00
Modify  | 0.69457    | 0.69457    | 0.69457    |   0.0 |  0.34
Other   |            | 0.09833    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311438.0 ave      311438 max      311438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311438
Ave neighs/atom = 77.859500
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 = 333.840713468047, Press = 1.95196859511081
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13839.145   -13839.145   -14011.831   -14011.831    334.07197    334.07197     47759.74     47759.74    2193.9473    2193.9473 
   16000   -13840.626   -13840.626   -14011.933   -14011.933    331.40442    331.40442    47802.038    47802.038    798.13478    798.13478 
Loop time of 205.07 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.421 ns/day, 56.964 hours/ns, 4.876 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    | 204.13     | 204.13     | 204.13     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15255    | 0.15255    | 0.15255    |   0.0 |  0.07
Output  | 0.0002296  | 0.0002296  | 0.0002296  |   0.0 |  0.00
Modify  | 0.69155    | 0.69155    | 0.69155    |   0.0 |  0.34
Other   |            | 0.09797    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311392.0 ave      311392 max      311392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311392
Ave neighs/atom = 77.848000
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 = 333.841143835052, Press = 3.84159867645864
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13840.626   -13840.626   -14011.933   -14011.933    331.40442    331.40442    47802.038    47802.038    798.13478    798.13478 
   17000   -13839.156   -13839.156    -14012.11    -14012.11    334.59176    334.59176    47846.403    47846.403   -374.96566   -374.96566 
Loop time of 206.563 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.418 ns/day, 57.379 hours/ns, 4.841 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    | 205.62     | 205.62     | 205.62     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15402    | 0.15402    | 0.15402    |   0.0 |  0.07
Output  | 0.00017637 | 0.00017637 | 0.00017637 |   0.0 |  0.00
Modify  | 0.69481    | 0.69481    | 0.69481    |   0.0 |  0.34
Other   |            | 0.09799    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311424.0 ave      311424 max      311424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311424
Ave neighs/atom = 77.856000
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 = 333.80785462018, Press = 2.68087945055241
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13839.156   -13839.156    -14012.11    -14012.11    334.59176    334.59176    47846.403    47846.403   -374.96566   -374.96566 
   18000   -13844.628   -13844.628   -14016.708   -14016.708    332.89882    332.89882    47876.269    47876.269   -1118.9634   -1118.9634 
Loop time of 207.312 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.417 ns/day, 57.587 hours/ns, 4.824 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 206.36     | 206.36     | 206.36     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15362    | 0.15362    | 0.15362    |   0.0 |  0.07
Output  | 0.000177   | 0.000177   | 0.000177   |   0.0 |  0.00
Modify  | 0.70283    | 0.70283    | 0.70283    |   0.0 |  0.34
Other   |            | 0.09918    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311434.0 ave      311434 max      311434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311434
Ave neighs/atom = 77.858500
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 = 333.677452517004, Press = 1.2178868704626
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13844.628   -13844.628   -14016.708   -14016.708    332.89882    332.89882    47876.269    47876.269   -1118.9634   -1118.9634 
   19000   -13839.045   -13839.045   -14012.272   -14012.272    335.11841    335.11841    47900.164    47900.164   -1959.0239   -1959.0239 
Loop time of 205.408 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.421 ns/day, 57.058 hours/ns, 4.868 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    | 204.47     | 204.47     | 204.47     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15394    | 0.15394    | 0.15394    |   0.0 |  0.07
Output  | 0.00018447 | 0.00018447 | 0.00018447 |   0.0 |  0.00
Modify  | 0.68921    | 0.68921    | 0.68921    |   0.0 |  0.34
Other   |            | 0.0978     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311458.0 ave      311458 max      311458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311458
Ave neighs/atom = 77.864500
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 = 333.638427235466, Press = -1.87575101958432
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13839.045   -13839.045   -14012.272   -14012.272    335.11841    335.11841    47900.164    47900.164   -1959.0239   -1959.0239 
   20000   -13840.336   -13840.336    -14014.71    -14014.71    337.33958    337.33958    47857.279    47857.279   -336.09424   -336.09424 
Loop time of 205.695 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.420 ns/day, 57.137 hours/ns, 4.862 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    | 204.75     | 204.75     | 204.75     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1537     | 0.1537     | 0.1537     |   0.0 |  0.07
Output  | 0.00024758 | 0.00024758 | 0.00024758 |   0.0 |  0.00
Modify  | 0.68845    | 0.68845    | 0.68845    |   0.0 |  0.33
Other   |            | 0.09776    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311304.0 ave      311304 max      311304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311304
Ave neighs/atom = 77.826000
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 = 333.626974228226, Press = -3.73809104462084
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13840.336   -13840.336    -14014.71    -14014.71    337.33958    337.33958    47857.279    47857.279   -336.09424   -336.09424 
   21000   -13842.999   -13842.999   -14013.973   -14013.973    330.75976    330.75976    47839.175    47839.175   -123.49725   -123.49725 
Loop time of 205.658 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.420 ns/day, 57.127 hours/ns, 4.862 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    | 204.72     | 204.72     | 204.72     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15413    | 0.15413    | 0.15413    |   0.0 |  0.07
Output  | 0.00029433 | 0.00029433 | 0.00029433 |   0.0 |  0.00
Modify  | 0.69077    | 0.69077    | 0.69077    |   0.0 |  0.34
Other   |            | 0.09742    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311462.0 ave      311462 max      311462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311462
Ave neighs/atom = 77.865500
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 = 333.729098062987, Press = -3.73016191277435
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13842.999   -13842.999   -14013.973   -14013.973    330.75976    330.75976    47839.175    47839.175   -123.49725   -123.49725 
   22000   -13833.161   -13833.161   -14011.848   -14011.848    345.68237    345.68237    47799.984    47799.984    1254.4626    1254.4626 
Loop time of 204.901 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.422 ns/day, 56.917 hours/ns, 4.880 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    | 203.96     | 203.96     | 203.96     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15307    | 0.15307    | 0.15307    |   0.0 |  0.07
Output  | 0.00018071 | 0.00018071 | 0.00018071 |   0.0 |  0.00
Modify  | 0.68609    | 0.68609    | 0.68609    |   0.0 |  0.33
Other   |            | 0.09802    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311356.0 ave      311356 max      311356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311356
Ave neighs/atom = 77.839000
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 = 333.826064695621, Press = -2.43437254682974
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13833.161   -13833.161   -14011.848   -14011.848    345.68237    345.68237    47799.984    47799.984    1254.4626    1254.4626 
   23000    -13840.06    -13840.06   -14014.141   -14014.141    336.77066    336.77066    47796.482    47796.482    933.79921    933.79921 
Loop time of 205.461 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.421 ns/day, 57.073 hours/ns, 4.867 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    | 204.52     | 204.52     | 204.52     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15334    | 0.15334    | 0.15334    |   0.0 |  0.07
Output  | 0.00018555 | 0.00018555 | 0.00018555 |   0.0 |  0.00
Modify  | 0.68542    | 0.68542    | 0.68542    |   0.0 |  0.33
Other   |            | 0.09736    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311396.0 ave      311396 max      311396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311396
Ave neighs/atom = 77.849000
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 = 333.807456713365, Press = -0.691064714053375
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -13840.06    -13840.06   -14014.141   -14014.141    336.77066    336.77066    47796.482    47796.482    933.79921    933.79921 
   24000    -13844.81    -13844.81   -14015.361   -14015.361    329.94363    329.94363    47821.709    47821.709    189.74255    189.74255 
Loop time of 206.63 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.418 ns/day, 57.397 hours/ns, 4.840 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    | 205.68     | 205.68     | 205.68     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15439    | 0.15439    | 0.15439    |   0.0 |  0.07
Output  | 0.0001806  | 0.0001806  | 0.0001806  |   0.0 |  0.00
Modify  | 0.69969    | 0.69969    | 0.69969    |   0.0 |  0.34
Other   |            | 0.09839    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311450.0 ave      311450 max      311450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311450
Ave neighs/atom = 77.862500
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 = 333.666808178037, Press = 1.16424694269287
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -13844.81    -13844.81   -14015.361   -14015.361    329.94363    329.94363    47821.709    47821.709    189.74255    189.74255 
   25000   -13841.492   -13841.492   -14012.904   -14012.904    331.60678    331.60678    47824.607    47824.607    501.76313    501.76313 
Loop time of 205.95 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.420 ns/day, 57.208 hours/ns, 4.856 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    | 205        | 205        | 205        |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15431    | 0.15431    | 0.15431    |   0.0 |  0.07
Output  | 0.00017901 | 0.00017901 | 0.00017901 |   0.0 |  0.00
Modify  | 0.69755    | 0.69755    | 0.69755    |   0.0 |  0.34
Other   |            | 0.09837    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311478.0 ave      311478 max      311478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311478
Ave neighs/atom = 77.869500
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 = 333.686244794633, Press = 0.510820772491985
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13841.492   -13841.492   -14012.904   -14012.904    331.60678    331.60678    47824.607    47824.607    501.76313    501.76313 
   26000   -13842.307   -13842.307   -14012.383   -14012.383    329.02395    329.02395    47828.766    47828.766    137.10237    137.10237 
Loop time of 205.297 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.421 ns/day, 57.027 hours/ns, 4.871 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    | 204.36     | 204.36     | 204.36     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15307    | 0.15307    | 0.15307    |   0.0 |  0.07
Output  | 0.00018342 | 0.00018342 | 0.00018342 |   0.0 |  0.00
Modify  | 0.68857    | 0.68857    | 0.68857    |   0.0 |  0.34
Other   |            | 0.09718    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311466.0 ave      311466 max      311466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311466
Ave neighs/atom = 77.866500
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 = 333.71178038989, Press = -0.842063723002806
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13842.307   -13842.307   -14012.383   -14012.383    329.02395    329.02395    47828.766    47828.766    137.10237    137.10237 
   27000   -13843.254   -13843.254   -14014.266   -14014.266    330.83393    330.83393    47803.592    47803.592    894.28043    894.28043 
Loop time of 204.13 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.423 ns/day, 56.703 hours/ns, 4.899 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    | 203.2      | 203.2      | 203.2      |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15204    | 0.15204    | 0.15204    |   0.0 |  0.07
Output  | 0.00018616 | 0.00018616 | 0.00018616 |   0.0 |  0.00
Modify  | 0.68423    | 0.68423    | 0.68423    |   0.0 |  0.34
Other   |            | 0.09795    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311424.0 ave      311424 max      311424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311424
Ave neighs/atom = 77.856000
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 = 333.784295754213, Press = 0.726774476793219
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13843.254   -13843.254   -14014.266   -14014.266    330.83393    330.83393    47803.592    47803.592    894.28043    894.28043 
   28000   -13841.399   -13841.399   -14014.932   -14014.932    335.71057    335.71057    47890.842    47890.842   -1520.5482   -1520.5482 
Loop time of 205.342 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.421 ns/day, 57.040 hours/ns, 4.870 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    | 204.41     | 204.41     | 204.41     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15319    | 0.15319    | 0.15319    |   0.0 |  0.07
Output  | 0.0001765  | 0.0001765  | 0.0001765  |   0.0 |  0.00
Modify  | 0.6852     | 0.6852     | 0.6852     |   0.0 |  0.33
Other   |            | 0.09749    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311468.0 ave      311468 max      311468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311468
Ave neighs/atom = 77.867000
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 = 333.798984911856, Press = 3.23210953620311
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13841.399   -13841.399   -14014.932   -14014.932    335.71057    335.71057    47890.842    47890.842   -1520.5482   -1520.5482 
   29000   -13839.648   -13839.648   -14013.811   -14013.811    336.92962    336.92962    47887.641    47887.641   -1348.5207   -1348.5207 
Loop time of 205.811 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.420 ns/day, 57.170 hours/ns, 4.859 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    | 204.88     | 204.88     | 204.88     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15234    | 0.15234    | 0.15234    |   0.0 |  0.07
Output  | 0.00018164 | 0.00018164 | 0.00018164 |   0.0 |  0.00
Modify  | 0.68534    | 0.68534    | 0.68534    |   0.0 |  0.33
Other   |            | 0.09779    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311380.0 ave      311380 max      311380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311380
Ave neighs/atom = 77.845000
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 = 333.677053042438, Press = 0.161740026910195
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13839.648   -13839.648   -14013.811   -14013.811    336.92962    336.92962    47887.641    47887.641   -1348.5207   -1348.5207 
   30000   -13841.181   -13841.181   -14015.156   -14015.156    336.56505    336.56505    47867.223    47867.223   -609.84729   -609.84729 
Loop time of 204.787 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.422 ns/day, 56.885 hours/ns, 4.883 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    | 203.85     | 203.85     | 203.85     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15148    | 0.15148    | 0.15148    |   0.0 |  0.07
Output  | 0.0004813  | 0.0004813  | 0.0004813  |   0.0 |  0.00
Modify  | 0.68475    | 0.68475    | 0.68475    |   0.0 |  0.33
Other   |            | 0.09735    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311390.0 ave      311390 max      311390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311390
Ave neighs/atom = 77.847500
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 = 333.667834920519, Press = -0.758426657744879
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13841.181   -13841.181   -14015.156   -14015.156    336.56505    336.56505    47867.223    47867.223   -609.84729   -609.84729 
   31000   -13843.944   -13843.944    -14015.01    -14015.01     330.9393     330.9393    47810.835    47810.835    657.81753    657.81753 
Loop time of 206.135 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.419 ns/day, 57.260 hours/ns, 4.851 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    | 205.19     | 205.19     | 205.19     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15435    | 0.15435    | 0.15435    |   0.0 |  0.07
Output  | 0.00018256 | 0.00018256 | 0.00018256 |   0.0 |  0.00
Modify  | 0.69121    | 0.69121    | 0.69121    |   0.0 |  0.34
Other   |            | 0.09749    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311462.0 ave      311462 max      311462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311462
Ave neighs/atom = 77.865500
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 = 333.668566829287, Press = -0.591319965248797
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13843.944   -13843.944    -14015.01    -14015.01     330.9393     330.9393    47810.835    47810.835    657.81753    657.81753 
   32000   -13841.672   -13841.672   -14014.334   -14014.334    334.02656    334.02656    47766.523    47766.523    1985.3611    1985.3611 
Loop time of 207.55 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.416 ns/day, 57.653 hours/ns, 4.818 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 206.6      | 206.6      | 206.6      |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1539     | 0.1539     | 0.1539     |   0.0 |  0.07
Output  | 0.0001819  | 0.0001819  | 0.0001819  |   0.0 |  0.00
Modify  | 0.69986    | 0.69986    | 0.69986    |   0.0 |  0.34
Other   |            | 0.09836    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311424.0 ave      311424 max      311424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311424
Ave neighs/atom = 77.856000
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 = 333.616008962974, Press = 0.951852392250876
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13841.672   -13841.672   -14014.334   -14014.334    334.02656    334.02656    47766.523    47766.523    1985.3611    1985.3611 
   33000   -13840.879   -13840.879   -14012.894   -14012.894    332.77493    332.77493    47791.485    47791.485    1238.0454    1238.0454 
Loop time of 206.534 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.418 ns/day, 57.370 hours/ns, 4.842 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    | 205.59     | 205.59     | 205.59     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15369    | 0.15369    | 0.15369    |   0.0 |  0.07
Output  | 0.00017529 | 0.00017529 | 0.00017529 |   0.0 |  0.00
Modify  | 0.69216    | 0.69216    | 0.69216    |   0.0 |  0.34
Other   |            | 0.09862    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311464.0 ave      311464 max      311464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311464
Ave neighs/atom = 77.866000
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 = 333.516060300631, Press = 3.1847814489105
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13840.879   -13840.879   -14012.894   -14012.894    332.77493    332.77493    47791.485    47791.485    1238.0454    1238.0454 
   34000     -13845.3     -13845.3   -14015.762   -14015.762    329.76938    329.76938    47873.457    47873.457   -1316.5216   -1316.5216 
Loop time of 204.868 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.422 ns/day, 56.908 hours/ns, 4.881 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    | 203.93     | 203.93     | 203.93     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15312    | 0.15312    | 0.15312    |   0.0 |  0.07
Output  | 0.00018406 | 0.00018406 | 0.00018406 |   0.0 |  0.00
Modify  | 0.68527    | 0.68527    | 0.68527    |   0.0 |  0.33
Other   |            | 0.0982     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311490.0 ave      311490 max      311490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311490
Ave neighs/atom = 77.872500
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 = 333.448323236778, Press = 0.772933613305938
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000     -13845.3     -13845.3   -14015.762   -14015.762    329.76938    329.76938    47873.457    47873.457   -1316.5216   -1316.5216 
   35000   -13842.645   -13842.645   -14013.472   -14013.472    330.47694    330.47694    47859.864    47859.864   -561.98031   -561.98031 
Loop time of 204.99 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.421 ns/day, 56.942 hours/ns, 4.878 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    | 204.05     | 204.05     | 204.05     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15257    | 0.15257    | 0.15257    |   0.0 |  0.07
Output  | 0.00022682 | 0.00022682 | 0.00022682 |   0.0 |  0.00
Modify  | 0.69116    | 0.69116    | 0.69116    |   0.0 |  0.34
Other   |            | 0.0982     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311364.0 ave      311364 max      311364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311364
Ave neighs/atom = 77.841000
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 = 333.441085105129, Press = -0.746315986283005
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -13842.645   -13842.645   -14013.472   -14013.472    330.47694    330.47694    47859.864    47859.864   -561.98031   -561.98031 
   36000   -13839.507   -13839.507   -14012.893   -14012.893    335.42775    335.42775    47813.382    47813.382    605.93466    605.93466 
Loop time of 205.99 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.419 ns/day, 57.219 hours/ns, 4.855 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    | 205.04     | 205.04     | 205.04     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15339    | 0.15339    | 0.15339    |   0.0 |  0.07
Output  | 0.0001791  | 0.0001791  | 0.0001791  |   0.0 |  0.00
Modify  | 0.69504    | 0.69504    | 0.69504    |   0.0 |  0.34
Other   |            | 0.09805    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311388.0 ave      311388 max      311388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311388
Ave neighs/atom = 77.847000
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 = 333.410073187685, Press = -1.0306913805447
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -13839.507   -13839.507   -14012.893   -14012.893    335.42775    335.42775    47813.382    47813.382    605.93466    605.93466 
   37000   -13841.618   -13841.618   -14014.937   -14014.937    335.29735    335.29735    47748.036    47748.036    2363.1552    2363.1552 
Loop time of 204.914 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.422 ns/day, 56.921 hours/ns, 4.880 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    | 203.98     | 203.98     | 203.98     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1534     | 0.1534     | 0.1534     |   0.0 |  0.07
Output  | 0.0001825  | 0.0001825  | 0.0001825  |   0.0 |  0.00
Modify  | 0.68721    | 0.68721    | 0.68721    |   0.0 |  0.34
Other   |            | 0.09784    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311450.0 ave      311450 max      311450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311450
Ave neighs/atom = 77.862500
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 = 333.416314298351, Press = -1.45590369479319
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -13841.618   -13841.618   -14014.937   -14014.937    335.29735    335.29735    47748.036    47748.036    2363.1552    2363.1552 
   38000   -13843.696   -13843.696    -14012.02    -14012.02    325.63427    325.63427    47740.744    47740.744    2558.6576    2558.6576 
Loop time of 207.458 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.416 ns/day, 57.627 hours/ns, 4.820 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    | 206.5      | 206.5      | 206.5      |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15287    | 0.15287    | 0.15287    |   0.0 |  0.07
Output  | 0.00017752 | 0.00017752 | 0.00017752 |   0.0 |  0.00
Modify  | 0.70171    | 0.70171    | 0.70171    |   0.0 |  0.34
Other   |            | 0.09933    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311522.0 ave      311522 max      311522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311522
Ave neighs/atom = 77.880500
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 = 333.478852137386, Press = -0.341170724570319
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -13843.696   -13843.696    -14012.02    -14012.02    325.63427    325.63427    47740.744    47740.744    2558.6576    2558.6576 
   39000   -13846.802   -13846.802   -14013.845   -14013.845    323.15603    323.15603    47793.693    47793.693    1119.7569    1119.7569 
Loop time of 207.513 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.416 ns/day, 57.643 hours/ns, 4.819 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    | 206.56     | 206.56     | 206.56     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15328    | 0.15328    | 0.15328    |   0.0 |  0.07
Output  | 0.00018206 | 0.00018206 | 0.00018206 |   0.0 |  0.00
Modify  | 0.70001    | 0.70001    | 0.70001    |   0.0 |  0.34
Other   |            | 0.09871    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311468.0 ave      311468 max      311468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311468
Ave neighs/atom = 77.867000
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 = 333.4897295537, Press = 0.321222153813763
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -13846.802   -13846.802   -14013.845   -14013.845    323.15603    323.15603    47793.693    47793.693    1119.7569    1119.7569 
   40000    -13839.46    -13839.46   -14015.739   -14015.739    341.02317    341.02317    47816.948    47816.948     644.6668     644.6668 
Loop time of 205.969 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.419 ns/day, 57.213 hours/ns, 4.855 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    | 205.03     | 205.03     | 205.03     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15313    | 0.15313    | 0.15313    |   0.0 |  0.07
Output  | 0.00017977 | 0.00017977 | 0.00017977 |   0.0 |  0.00
Modify  | 0.68992    | 0.68992    | 0.68992    |   0.0 |  0.33
Other   |            | 0.09789    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311526.0 ave      311526 max      311526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311526
Ave neighs/atom = 77.881500
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 = 333.419658706934, Press = 0.0617653548001349
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000    -13839.46    -13839.46   -14015.739   -14015.739    341.02317    341.02317    47816.948    47816.948     644.6668     644.6668 
   41000   -13835.973   -13835.973   -14011.899   -14011.899     340.3406     340.3406    47849.818    47849.818   -216.34705   -216.34705 
Loop time of 204.871 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.422 ns/day, 56.909 hours/ns, 4.881 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    | 203.94     | 203.94     | 203.94     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15187    | 0.15187    | 0.15187    |   0.0 |  0.07
Output  | 0.00017601 | 0.00017601 | 0.00017601 |   0.0 |  0.00
Modify  | 0.68618    | 0.68618    | 0.68618    |   0.0 |  0.33
Other   |            | 0.09765    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311506.0 ave      311506 max      311506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311506
Ave neighs/atom = 77.876500
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 = 333.410214327403, Press = 0.266101498774284
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -13835.973   -13835.973   -14011.899   -14011.899     340.3406     340.3406    47849.818    47849.818   -216.34705   -216.34705 
   42000   -13843.495   -13843.495   -14015.831   -14015.831      333.395      333.395    47866.594    47866.594   -717.36244   -717.36244 
Loop time of 206.431 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.419 ns/day, 57.342 hours/ns, 4.844 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    | 205.48     | 205.48     | 205.48     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15281    | 0.15281    | 0.15281    |   0.0 |  0.07
Output  | 0.00017727 | 0.00017727 | 0.00017727 |   0.0 |  0.00
Modify  | 0.69684    | 0.69684    | 0.69684    |   0.0 |  0.34
Other   |            | 0.09855    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311402.0 ave      311402 max      311402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311402
Ave neighs/atom = 77.850500
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 = 333.424000599358, Press = 1.04263828767227
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -13843.495   -13843.495   -14015.831   -14015.831      333.395      333.395    47866.594    47866.594   -717.36244   -717.36244 
   43000   -13839.809   -13839.809   -14017.572   -14017.572    343.89598    343.89598    47915.324    47915.324   -2252.1231   -2252.1231 
Loop time of 206.296 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.419 ns/day, 57.305 hours/ns, 4.847 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    | 205.35     | 205.35     | 205.35     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15454    | 0.15454    | 0.15454    |   0.0 |  0.07
Output  | 0.00017931 | 0.00017931 | 0.00017931 |   0.0 |  0.00
Modify  | 0.69365    | 0.69365    | 0.69365    |   0.0 |  0.34
Other   |            | 0.09917    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311544.0 ave      311544 max      311544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311544
Ave neighs/atom = 77.886000
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 = 333.40145729504, Press = 0.707028088715835
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -13839.809   -13839.809   -14017.572   -14017.572    343.89598    343.89598    47915.324    47915.324   -2252.1231   -2252.1231 
   44000   -13841.056   -13841.056   -14014.944   -14014.944    336.39856    336.39856    47879.731    47879.731   -1181.5998   -1181.5998 
Loop time of 203.766 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.424 ns/day, 56.602 hours/ns, 4.908 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    | 202.83     | 202.83     | 202.83     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14985    | 0.14985    | 0.14985    |   0.0 |  0.07
Output  | 0.00017941 | 0.00017941 | 0.00017941 |   0.0 |  0.00
Modify  | 0.68365    | 0.68365    | 0.68365    |   0.0 |  0.34
Other   |            | 0.09792    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311388.0 ave      311388 max      311388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311388
Ave neighs/atom = 77.847000
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 = 333.341735402221, Press = -0.588569649988736
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -13841.056   -13841.056   -14014.944   -14014.944    336.39856    336.39856    47879.731    47879.731   -1181.5998   -1181.5998 
   45000   -13843.931   -13843.931    -14011.56    -14011.56    324.28972    324.28972    47859.518    47859.518   -941.02562   -941.02562 
Loop time of 205.463 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.421 ns/day, 57.073 hours/ns, 4.867 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    | 204.52     | 204.52     | 204.52     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15033    | 0.15033    | 0.15033    |   0.0 |  0.07
Output  | 0.00018    | 0.00018    | 0.00018    |   0.0 |  0.00
Modify  | 0.69128    | 0.69128    | 0.69128    |   0.0 |  0.34
Other   |            | 0.09876    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311372.0 ave      311372 max      311372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311372
Ave neighs/atom = 77.843000
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 = 333.3029767417, Press = -0.744536850168513
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -13843.931   -13843.931    -14011.56    -14011.56    324.28972    324.28972    47859.518    47859.518   -941.02562   -941.02562 
   46000   -13843.002   -13843.002    -14011.85    -14011.85    326.64701    326.64701    47852.981    47852.981   -457.10915   -457.10915 
Loop time of 205.853 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.420 ns/day, 57.181 hours/ns, 4.858 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    | 204.92     | 204.92     | 204.92     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14945    | 0.14945    | 0.14945    |   0.0 |  0.07
Output  | 0.00018061 | 0.00018061 | 0.00018061 |   0.0 |  0.00
Modify  | 0.68787    | 0.68787    | 0.68787    |   0.0 |  0.33
Other   |            | 0.09882    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311372.0 ave      311372 max      311372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311372
Ave neighs/atom = 77.843000
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 = 333.342654170044, Press = -0.220839472395247
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -13843.002   -13843.002    -14011.85    -14011.85    326.64701    326.64701    47852.981    47852.981   -457.10915   -457.10915 
   47000    -13845.58    -13845.58   -14014.576   -14014.576    326.93478    326.93478    47850.027    47850.027   -413.52063   -413.52063 
Loop time of 204.6 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.422 ns/day, 56.833 hours/ns, 4.888 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    | 203.67     | 203.67     | 203.67     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15028    | 0.15028    | 0.15028    |   0.0 |  0.07
Output  | 0.00018556 | 0.00018556 | 0.00018556 |   0.0 |  0.00
Modify  | 0.68342    | 0.68342    | 0.68342    |   0.0 |  0.33
Other   |            | 0.09899    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311468.0 ave      311468 max      311468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311468
Ave neighs/atom = 77.867000
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 = 333.371051253845, Press = -0.601568776304409
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000    -13845.58    -13845.58   -14014.576   -14014.576    326.93478    326.93478    47850.027    47850.027   -413.52063   -413.52063 
   48000   -13837.085   -13837.085    -14012.83    -14012.83    339.99034    339.99034    47848.383    47848.383    -291.4521    -291.4521 
Loop time of 204.522 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.422 ns/day, 56.812 hours/ns, 4.889 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    | 203.59     | 203.59     | 203.59     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14996    | 0.14996    | 0.14996    |   0.0 |  0.07
Output  | 0.00017803 | 0.00017803 | 0.00017803 |   0.0 |  0.00
Modify  | 0.68304    | 0.68304    | 0.68304    |   0.0 |  0.33
Other   |            | 0.09792    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311394.0 ave      311394 max      311394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311394
Ave neighs/atom = 77.848500
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 = 333.385979654479, Press = -0.484613486338493
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -13837.085   -13837.085    -14012.83    -14012.83    339.99034    339.99034    47848.383    47848.383    -291.4521    -291.4521 
   49000   -13839.986   -13839.986   -14011.558   -14011.558    331.91846    331.91846    47800.542    47800.542    1019.8662    1019.8662 
Loop time of 205.779 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.420 ns/day, 57.161 hours/ns, 4.860 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    | 204.84     | 204.84     | 204.84     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15231    | 0.15231    | 0.15231    |   0.0 |  0.07
Output  | 0.00017868 | 0.00017868 | 0.00017868 |   0.0 |  0.00
Modify  | 0.68976    | 0.68976    | 0.68976    |   0.0 |  0.34
Other   |            | 0.09882    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311442.0 ave      311442 max      311442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311442
Ave neighs/atom = 77.860500
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 = 333.360626723567, Press = -0.386152539220733
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -13839.986   -13839.986   -14011.558   -14011.558    331.91846    331.91846    47800.542    47800.542    1019.8662    1019.8662 
   50000   -13841.458   -13841.458   -14014.619   -14014.619    334.99223    334.99223     47782.14     47782.14    1337.3221    1337.3221 
Loop time of 205.04 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.421 ns/day, 56.956 hours/ns, 4.877 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    | 204.11     | 204.11     | 204.11     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14962    | 0.14962    | 0.14962    |   0.0 |  0.07
Output  | 0.00017909 | 0.00017909 | 0.00017909 |   0.0 |  0.00
Modify  | 0.68635    | 0.68635    | 0.68635    |   0.0 |  0.33
Other   |            | 0.09874    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311366.0 ave      311366 max      311366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311366
Ave neighs/atom = 77.841500
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 = 333.317309821105, Press = 0.647407019273903
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   50000   -13841.458   -13841.458   -14014.619   -14014.619    334.99223    334.99223     47782.14     47782.14    1337.3221    1337.3221 
   51000   -13844.864   -13844.864   -14015.466   -14015.466    330.04097    330.04097    47811.199    47811.199    686.69564    686.69564 
Loop time of 206.201 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.419 ns/day, 57.278 hours/ns, 4.850 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    | 205.25     | 205.25     | 205.25     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15235    | 0.15235    | 0.15235    |   0.0 |  0.07
Output  | 0.00017958 | 0.00017958 | 0.00017958 |   0.0 |  0.00
Modify  | 0.69653    | 0.69653    | 0.69653    |   0.0 |  0.34
Other   |            | 0.09923    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311516.0 ave      311516 max      311516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311516
Ave neighs/atom = 77.879000
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 = 333.303523678517, Press = 1.06404655976043
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   51000   -13844.864   -13844.864   -14015.466   -14015.466    330.04097    330.04097    47811.199    47811.199    686.69564    686.69564 
   52000   -13844.592   -13844.592   -14015.459   -14015.459    330.55321    330.55321    47848.583    47848.583   -252.22346   -252.22346 
Loop time of 204.48 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.423 ns/day, 56.800 hours/ns, 4.890 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    | 203.54     | 203.54     | 203.54     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15045    | 0.15045    | 0.15045    |   0.0 |  0.07
Output  | 0.00017548 | 0.00017548 | 0.00017548 |   0.0 |  0.00
Modify  | 0.6882     | 0.6882     | 0.6882     |   0.0 |  0.34
Other   |            | 0.0983     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311472.0 ave      311472 max      311472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311472
Ave neighs/atom = 77.868000
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 = 333.313068937167, Press = 0.649054109328754
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   52000   -13844.592   -13844.592   -14015.459   -14015.459    330.55321    330.55321    47848.583    47848.583   -252.22346   -252.22346 
   53000   -13838.034   -13838.034   -14012.518   -14012.518    337.55258    337.55258    47867.116    47867.116   -923.36181   -923.36181 
Loop time of 205.888 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.420 ns/day, 57.191 hours/ns, 4.857 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    | 204.95     | 204.95     | 204.95     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15064    | 0.15064    | 0.15064    |   0.0 |  0.07
Output  | 0.00018173 | 0.00018173 | 0.00018173 |   0.0 |  0.00
Modify  | 0.68872    | 0.68872    | 0.68872    |   0.0 |  0.33
Other   |            | 0.09882    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311442.0 ave      311442 max      311442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311442
Ave neighs/atom = 77.860500
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
47836.1717603818

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0