# 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 3.082927376031875*${_u_distance}
variable latticeconst_converted equal 3.082927376031875*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.08292737603188
Lattice spacing in x,y,z = 3.0829274 3.0829274 3.0829274
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 (30.829274 30.829274 30.829274)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.829274 30.829274 30.829274)
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 95.94*${_u_mass}
variable mass_converted equal 95.94*1

kim_interactions Mo

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

kim interactions Mo
#=== BEGIN kim interactions ==================================
pair_style kim Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_000
pair_coeff * * Mo
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 95.94

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 29301.5019875139    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 29301.5019875139/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 29301.5019875139/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 29301.5019875139/(1*1*${_u_distance})
variable      V0_metal equal 29301.5019875139/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 29301.5019875139*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 29301.5019875139 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_152208847456_000#item-citation

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -12896.111   -12896.111   -12977.026   -12977.026       313.15       313.15    29301.502    29301.502    2949.6138    2949.6138 
    1000   -12880.347   -12880.347    -12962.16    -12962.16    316.62171    316.62171    29494.912    29494.912    -2536.396    -2536.396 
Loop time of 286.961 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.301 ns/day, 79.711 hours/ns, 3.485 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 286.84     | 286.84     | 286.84     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025132   | 0.025132   | 0.025132   |   0.0 |  0.01
Output  | 5.04e-05   | 5.04e-05   | 5.04e-05   |   0.0 |  0.00
Modify  | 0.084574   | 0.084574   | 0.084574   |   0.0 |  0.03
Other   |            | 0.01113    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128000.0 ave      128000 max      128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64.000000
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -12880.347   -12880.347    -12962.16    -12962.16    316.62171    316.62171    29494.912    29494.912    -2536.396    -2536.396 
    2000   -12876.649   -12876.649   -12958.661   -12958.661    317.39416    317.39416    29434.496    29434.496    1485.6522    1485.6522 
Loop time of 278.646 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.310 ns/day, 77.402 hours/ns, 3.589 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    | 278.53     | 278.53     | 278.53     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024462   | 0.024462   | 0.024462   |   0.0 |  0.01
Output  | 4.35e-05   | 4.35e-05   | 4.35e-05   |   0.0 |  0.00
Modify  | 0.082516   | 0.082516   | 0.082516   |   0.0 |  0.03
Other   |            | 0.0108     |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      152704.0 ave      152704 max      152704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152704
Ave neighs/atom = 76.352000
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -12876.649   -12876.649   -12958.661   -12958.661    317.39416    317.39416    29434.496    29434.496    1485.6522    1485.6522 
    3000    -12875.74    -12875.74   -12957.563   -12957.563    316.66203    316.66203    29490.433    29490.433   -753.72781   -753.72781 
Loop time of 277.317 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.312 ns/day, 77.032 hours/ns, 3.606 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    | 277.2      | 277.2      | 277.2      |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02436    | 0.02436    | 0.02436    |   0.0 |  0.01
Output  | 3.24e-05   | 3.24e-05   | 3.24e-05   |   0.0 |  0.00
Modify  | 0.082378   | 0.082378   | 0.082378   |   0.0 |  0.03
Other   |            | 0.01086    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      152194.0 ave      152194 max      152194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152194
Ave neighs/atom = 76.097000
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -12875.74    -12875.74   -12957.563   -12957.563    316.66203    316.66203    29490.433    29490.433   -753.72781   -753.72781 
    4000   -12876.425   -12876.425   -12956.266   -12956.266    308.99408    308.99408    29455.267    29455.267    1223.7826    1223.7826 
Loop time of 277.144 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.312 ns/day, 76.984 hours/ns, 3.608 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    | 277.03     | 277.03     | 277.03     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024493   | 0.024493   | 0.024493   |   0.0 |  0.01
Output  | 4.1e-05    | 4.1e-05    | 4.1e-05    |   0.0 |  0.00
Modify  | 0.082668   | 0.082668   | 0.082668   |   0.0 |  0.03
Other   |            | 0.01092    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      152374.0 ave      152374 max      152374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152374
Ave neighs/atom = 76.187000
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -12876.425   -12876.425   -12956.266   -12956.266    308.99408    308.99408    29455.267    29455.267    1223.7826    1223.7826 
    5000   -12875.859   -12875.859   -12956.704   -12956.704    312.88047    312.88047     29504.92     29504.92   -1772.4801   -1772.4801 
Loop time of 277.592 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.311 ns/day, 77.109 hours/ns, 3.602 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    | 277.47     | 277.47     | 277.47     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02463    | 0.02463    | 0.02463    |   0.0 |  0.01
Output  | 2.26e-05   | 2.26e-05   | 2.26e-05   |   0.0 |  0.00
Modify  | 0.083229   | 0.083229   | 0.083229   |   0.0 |  0.03
Other   |            | 0.01098    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      152454.0 ave      152454 max      152454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152454
Ave neighs/atom = 76.227000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.834451963433, Press = 1313.66966946586
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -12875.859   -12875.859   -12956.704   -12956.704    312.88047    312.88047     29504.92     29504.92   -1772.4801   -1772.4801 
    6000   -12878.783   -12878.783   -12960.018   -12960.018    314.38636    314.38636    29471.741    29471.741   -180.44511   -180.44511 
Loop time of 276.537 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.312 ns/day, 76.816 hours/ns, 3.616 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    | 276.41     | 276.41     | 276.41     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024694   | 0.024694   | 0.024694   |   0.0 |  0.01
Output  | 3.09e-05   | 3.09e-05   | 3.09e-05   |   0.0 |  0.00
Modify  | 0.086257   | 0.086257   | 0.086257   |   0.0 |  0.03
Other   |            | 0.01091    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      152080.0 ave      152080 max      152080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152080
Ave neighs/atom = 76.040000
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 = 311.409850939761, Press = -16.0699122811332
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -12878.783   -12878.783   -12960.018   -12960.018    314.38636    314.38636    29471.741    29471.741   -180.44511   -180.44511 
    7000   -12877.771   -12877.771   -12957.682   -12957.682    309.26462    309.26462    29485.926    29485.926   -554.24622   -554.24622 
Loop time of 276.885 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.312 ns/day, 76.913 hours/ns, 3.612 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    | 276.76     | 276.76     | 276.76     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024653   | 0.024653   | 0.024653   |   0.0 |  0.01
Output  | 2.4e-05    | 2.4e-05    | 2.4e-05    |   0.0 |  0.00
Modify  | 0.086271   | 0.086271   | 0.086271   |   0.0 |  0.03
Other   |            | 0.01081    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      152150.0 ave      152150 max      152150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152150
Ave neighs/atom = 76.075000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.185946283851, Press = 48.4323933087757
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -12877.771   -12877.771   -12957.682   -12957.682    309.26462    309.26462    29485.926    29485.926   -554.24622   -554.24622 
    8000   -12873.514   -12873.514   -12955.421   -12955.421    316.98995    316.98995    29478.656    29478.656    17.773739    17.773739 
Loop time of 275.986 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.313 ns/day, 76.663 hours/ns, 3.623 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    | 275.86     | 275.86     | 275.86     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024992   | 0.024992   | 0.024992   |   0.0 |  0.01
Output  | 3.02e-05   | 3.02e-05   | 3.02e-05   |   0.0 |  0.00
Modify  | 0.086195   | 0.086195   | 0.086195   |   0.0 |  0.03
Other   |            | 0.01084    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      152288.0 ave      152288 max      152288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152288
Ave neighs/atom = 76.144000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.474086349465, Press = 6.60312616135294
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -12873.514   -12873.514   -12955.421   -12955.421    316.98995    316.98995    29478.656    29478.656    17.773739    17.773739 
    9000   -12878.564   -12878.564   -12960.127   -12960.127    315.65572    315.65572    29471.954    29471.954    247.02042    247.02042 
Loop time of 276.311 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.313 ns/day, 76.753 hours/ns, 3.619 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    | 276.19     | 276.19     | 276.19     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024549   | 0.024549   | 0.024549   |   0.0 |  0.01
Output  | 2.43e-05   | 2.43e-05   | 2.43e-05   |   0.0 |  0.00
Modify  | 0.08607    | 0.08607    | 0.08607    |   0.0 |  0.03
Other   |            | 0.01083    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      152102.0 ave      152102 max      152102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152102
Ave neighs/atom = 76.051000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.660583706918, Press = 26.1353662024042
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -12878.564   -12878.564   -12960.127   -12960.127    315.65572    315.65572    29471.954    29471.954    247.02042    247.02042 
   10000   -12874.022   -12874.022   -12956.121   -12956.121    317.72986    317.72986    29514.267    29514.267   -2546.8324   -2546.8324 
Loop time of 276.86 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.312 ns/day, 76.905 hours/ns, 3.612 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    | 276.74     | 276.74     | 276.74     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024411   | 0.024411   | 0.024411   |   0.0 |  0.01
Output  | 3.15e-05   | 3.15e-05   | 3.15e-05   |   0.0 |  0.00
Modify  | 0.0858     | 0.0858     | 0.0858     |   0.0 |  0.03
Other   |            | 0.01075    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      152154.0 ave      152154 max      152154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152154
Ave neighs/atom = 76.077000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.991159478405, Press = -10.6816083647103
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -12874.022   -12874.022   -12956.121   -12956.121    317.72986    317.72986    29514.267    29514.267   -2546.8324   -2546.8324 
   11000   -12879.103   -12879.103   -12961.347   -12961.347     318.2933     318.2933    29446.465    29446.465    1922.3767    1922.3767 
Loop time of 277.045 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.312 ns/day, 76.957 hours/ns, 3.610 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    | 276.92     | 276.92     | 276.92     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024444   | 0.024444   | 0.024444   |   0.0 |  0.01
Output  | 3.03e-05   | 3.03e-05   | 3.03e-05   |   0.0 |  0.00
Modify  | 0.085483   | 0.085483   | 0.085483   |   0.0 |  0.03
Other   |            | 0.01085    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      151730.0 ave      151730 max      151730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151730
Ave neighs/atom = 75.865000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.991057001454, Press = 15.8557869419717
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -12879.103   -12879.103   -12961.347   -12961.347     318.2933     318.2933    29446.465    29446.465    1922.3767    1922.3767 
   12000   -12876.724   -12876.724   -12958.867   -12958.867    317.90339    317.90339    29499.108    29499.108   -1729.0454   -1729.0454 
Loop time of 276.2 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.313 ns/day, 76.722 hours/ns, 3.621 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    | 276.08     | 276.08     | 276.08     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024499   | 0.024499   | 0.024499   |   0.0 |  0.01
Output  | 3.43e-05   | 3.43e-05   | 3.43e-05   |   0.0 |  0.00
Modify  | 0.08623    | 0.08623    | 0.08623    |   0.0 |  0.03
Other   |            | 0.01082    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      152532.0 ave      152532 max      152532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152532
Ave neighs/atom = 76.266000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.639431313619, Press = 5.12614127680701
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -12876.724   -12876.724   -12958.867   -12958.867    317.90339    317.90339    29499.108    29499.108   -1729.0454   -1729.0454 
   13000   -12877.605   -12877.605   -12958.807   -12958.807    314.25891    314.25891    29450.631    29450.631    1864.3569    1864.3569 
Loop time of 282.692 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.306 ns/day, 78.526 hours/ns, 3.537 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 282.57     | 282.57     | 282.57     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024979   | 0.024979   | 0.024979   |   0.0 |  0.01
Output  | 2.36e-05   | 2.36e-05   | 2.36e-05   |   0.0 |  0.00
Modify  | 0.087212   | 0.087212   | 0.087212   |   0.0 |  0.03
Other   |            | 0.01099    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      151776.0 ave      151776 max      151776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151776
Ave neighs/atom = 75.888000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.40457889028, Press = 7.41796216643157
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -12877.605   -12877.605   -12958.807   -12958.807    314.25891    314.25891    29450.631    29450.631    1864.3569    1864.3569 
   14000    -12873.78    -12873.78     -12954.9     -12954.9    313.94549    313.94549    29503.805    29503.805   -1559.5518   -1559.5518 
Loop time of 277.648 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.311 ns/day, 77.124 hours/ns, 3.602 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    | 277.53     | 277.53     | 277.53     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024458   | 0.024458   | 0.024458   |   0.0 |  0.01
Output  | 3.08e-05   | 3.08e-05   | 3.08e-05   |   0.0 |  0.00
Modify  | 0.086391   | 0.086391   | 0.086391   |   0.0 |  0.03
Other   |            | 0.01087    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      152402.0 ave      152402 max      152402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152402
Ave neighs/atom = 76.201000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.27732654456, Press = 8.1357376821649
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -12873.78    -12873.78     -12954.9     -12954.9    313.94549    313.94549    29503.805    29503.805   -1559.5518   -1559.5518 
   15000   -12876.904   -12876.904    -12958.17    -12958.17    314.51029    314.51029    29433.514    29433.514    3199.9914    3199.9914 
Loop time of 276.492 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.312 ns/day, 76.803 hours/ns, 3.617 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    | 276.37     | 276.37     | 276.37     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024472   | 0.024472   | 0.024472   |   0.0 |  0.01
Output  | 3.12e-05   | 3.12e-05   | 3.12e-05   |   0.0 |  0.00
Modify  | 0.085792   | 0.085792   | 0.085792   |   0.0 |  0.03
Other   |            | 0.01089    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      152164.0 ave      152164 max      152164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152164
Ave neighs/atom = 76.082000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.333654932315, Press = -0.368477503444622
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -12876.904   -12876.904    -12958.17    -12958.17    314.51029    314.51029    29433.514    29433.514    3199.9914    3199.9914 
   16000    -12879.09    -12879.09   -12959.167   -12959.167    309.90524    309.90524    29489.084    29489.084   -1166.9589   -1166.9589 
Loop time of 277.512 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.311 ns/day, 77.087 hours/ns, 3.603 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    | 277.39     | 277.39     | 277.39     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024566   | 0.024566   | 0.024566   |   0.0 |  0.01
Output  | 2.5e-05    | 2.5e-05    | 2.5e-05    |   0.0 |  0.00
Modify  | 0.086123   | 0.086123   | 0.086123   |   0.0 |  0.03
Other   |            | 0.01089    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      152660.0 ave      152660 max      152660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152660
Ave neighs/atom = 76.330000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.366788801715, Press = 11.9993541811905
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -12879.09    -12879.09   -12959.167   -12959.167    309.90524    309.90524    29489.084    29489.084   -1166.9589   -1166.9589 
   17000   -12874.129   -12874.129   -12956.629   -12956.629    319.28535    319.28535    29472.954    29472.954    762.27898    762.27898 
Loop time of 276.264 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.313 ns/day, 76.740 hours/ns, 3.620 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    | 276.14     | 276.14     | 276.14     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024485   | 0.024485   | 0.024485   |   0.0 |  0.01
Output  | 3.17e-05   | 3.17e-05   | 3.17e-05   |   0.0 |  0.00
Modify  | 0.085883   | 0.085883   | 0.085883   |   0.0 |  0.03
Other   |            | 0.01075    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      152006.0 ave      152006 max      152006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152006
Ave neighs/atom = 76.003000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.505152720557, Press = 1.29517276089717
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -12874.129   -12874.129   -12956.629   -12956.629    319.28535    319.28535    29472.954    29472.954    762.27898    762.27898 
   18000   -12877.242   -12877.242   -12958.128   -12958.128    313.03687    313.03687    29474.139    29474.139     39.14404     39.14404 
Loop time of 276.202 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.313 ns/day, 76.723 hours/ns, 3.621 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    | 276.08     | 276.08     | 276.08     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024556   | 0.024556   | 0.024556   |   0.0 |  0.01
Output  | 2.4e-05    | 2.4e-05    | 2.4e-05    |   0.0 |  0.00
Modify  | 0.08602    | 0.08602    | 0.08602    |   0.0 |  0.03
Other   |            | 0.01075    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      152216.0 ave      152216 max      152216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152216
Ave neighs/atom = 76.108000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.578861568547, Press = 8.58640789755701
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -12877.242   -12877.242   -12958.128   -12958.128    313.03687    313.03687    29474.139    29474.139     39.14404     39.14404 
   19000    -12880.05    -12880.05   -12958.557   -12958.557    303.83105    303.83105    29495.884    29495.884   -1355.2489   -1355.2489 
Loop time of 276.914 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.312 ns/day, 76.921 hours/ns, 3.611 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 276.79     | 276.79     | 276.79     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024334   | 0.024334   | 0.024334   |   0.0 |  0.01
Output  | 3.18e-05   | 3.18e-05   | 3.18e-05   |   0.0 |  0.00
Modify  | 0.08531    | 0.08531    | 0.08531    |   0.0 |  0.03
Other   |            | 0.01078    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      152118.0 ave      152118 max      152118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152118
Ave neighs/atom = 76.059000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.564848814381, Press = 0.311238824662846
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -12880.05    -12880.05   -12958.557   -12958.557    303.83105    303.83105    29495.884    29495.884   -1355.2489   -1355.2489 
   20000   -12876.516   -12876.516   -12956.479   -12956.479    309.46513    309.46513    29464.063    29464.063    1011.3609    1011.3609 
Loop time of 275.969 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.313 ns/day, 76.658 hours/ns, 3.624 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    | 275.85     | 275.85     | 275.85     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024419   | 0.024419   | 0.024419   |   0.0 |  0.01
Output  | 3.14e-05   | 3.14e-05   | 3.14e-05   |   0.0 |  0.00
Modify  | 0.08557    | 0.08557    | 0.08557    |   0.0 |  0.03
Other   |            | 0.01085    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      152008.0 ave      152008 max      152008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152008
Ave neighs/atom = 76.004000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.525761319522, Press = 5.84032361552165
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -12876.516   -12876.516   -12956.479   -12956.479    309.46513    309.46513    29464.063    29464.063    1011.3609    1011.3609 
   21000   -12872.751   -12872.751   -12954.763   -12954.763    317.39657    317.39657    29488.451    29488.451   -295.74505   -295.74505 
Loop time of 277.702 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.311 ns/day, 77.139 hours/ns, 3.601 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    | 277.58     | 277.58     | 277.58     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024751   | 0.024751   | 0.024751   |   0.0 |  0.01
Output  | 2.35e-05   | 2.35e-05   | 2.35e-05   |   0.0 |  0.00
Modify  | 0.086733   | 0.086733   | 0.086733   |   0.0 |  0.03
Other   |            | 0.01092    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      152306.0 ave      152306 max      152306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152306
Ave neighs/atom = 76.153000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.512902448875, Press = 3.35289379666272
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -12872.751   -12872.751   -12954.763   -12954.763    317.39657    317.39657    29488.451    29488.451   -295.74505   -295.74505 
   22000    -12877.72    -12877.72   -12958.878   -12958.878    314.08822    314.08822     29461.08     29461.08     1118.752     1118.752 
Loop time of 277.476 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.311 ns/day, 77.077 hours/ns, 3.604 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    | 277.36     | 277.36     | 277.36     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024436   | 0.024436   | 0.024436   |   0.0 |  0.01
Output  | 3.08e-05   | 3.08e-05   | 3.08e-05   |   0.0 |  0.00
Modify  | 0.085811   | 0.085811   | 0.085811   |   0.0 |  0.03
Other   |            | 0.01078    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      152148.0 ave      152148 max      152148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152148
Ave neighs/atom = 76.074000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.614063337345, Press = 4.08526182298645
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -12877.72    -12877.72   -12958.878   -12958.878    314.08822    314.08822     29461.08     29461.08     1118.752     1118.752 
   23000   -12879.635   -12879.635   -12959.529   -12959.529     309.2002     309.2002    29500.086    29500.086   -2119.1688   -2119.1688 
Loop time of 276.595 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.312 ns/day, 76.832 hours/ns, 3.615 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    | 276.47     | 276.47     | 276.47     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024478   | 0.024478   | 0.024478   |   0.0 |  0.01
Output  | 2.31e-05   | 2.31e-05   | 2.31e-05   |   0.0 |  0.00
Modify  | 0.08574    | 0.08574    | 0.08574    |   0.0 |  0.03
Other   |            | 0.01085    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      152276.0 ave      152276 max      152276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152276
Ave neighs/atom = 76.138000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.667309352919, Press = 2.03431230053345
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -12879.635   -12879.635   -12959.529   -12959.529     309.2002     309.2002    29500.086    29500.086   -2119.1688   -2119.1688 
   24000   -12875.197   -12875.197    -12956.23    -12956.23    313.60481    313.60481    29410.562    29410.562    5241.0198    5241.0198 
Loop time of 266.598 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.324 ns/day, 74.055 hours/ns, 3.751 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    | 266.48     | 266.48     | 266.48     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024138   | 0.024138   | 0.024138   |   0.0 |  0.01
Output  | 2.33e-05   | 2.33e-05   | 2.33e-05   |   0.0 |  0.00
Modify  | 0.084152   | 0.084152   | 0.084152   |   0.0 |  0.03
Other   |            | 0.01049    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      151850.0 ave      151850 max      151850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151850
Ave neighs/atom = 75.925000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.58008931938, Press = 4.57647264111241
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -12875.197   -12875.197    -12956.23    -12956.23    313.60481    313.60481    29410.562    29410.562    5241.0198    5241.0198 
   25000   -12876.083   -12876.083    -12956.54    -12956.54    311.37772    311.37772    29516.582    29516.582    -2940.632    -2940.632 
Loop time of 265.637 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.325 ns/day, 73.788 hours/ns, 3.765 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    | 265.52     | 265.52     | 265.52     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023898   | 0.023898   | 0.023898   |   0.0 |  0.01
Output  | 3.07e-05   | 3.07e-05   | 3.07e-05   |   0.0 |  0.00
Modify  | 0.083946   | 0.083946   | 0.083946   |   0.0 |  0.03
Other   |            | 0.01043    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      152862.0 ave      152862 max      152862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152862
Ave neighs/atom = 76.431000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.464440791741, Press = 3.32754735686618
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -12876.083   -12876.083    -12956.54    -12956.54    311.37772    311.37772    29516.582    29516.582    -2940.632    -2940.632 
   26000   -12877.788   -12877.788   -12957.983   -12957.983    310.35966    310.35966    29467.466    29467.466    701.49764    701.49764 
Loop time of 253.934 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.340 ns/day, 70.537 hours/ns, 3.938 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 253.82     | 253.82     | 253.82     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023513   | 0.023513   | 0.023513   |   0.0 |  0.01
Output  | 4.54e-05   | 4.54e-05   | 4.54e-05   |   0.0 |  0.00
Modify  | 0.082398   | 0.082398   | 0.082398   |   0.0 |  0.03
Other   |            | 0.01026    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      151806.0 ave      151806 max      151806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151806
Ave neighs/atom = 75.903000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.390901981675, Press = 2.67690744604841
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -12877.788   -12877.788   -12957.983   -12957.983    310.35966    310.35966    29467.466    29467.466    701.49764    701.49764 
   27000   -12875.375   -12875.375   -12958.701   -12958.701    322.47773    322.47773    29495.186    29495.186   -1318.0137   -1318.0137 
Loop time of 252.846 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.342 ns/day, 70.235 hours/ns, 3.955 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    | 252.73     | 252.73     | 252.73     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023203   | 0.023203   | 0.023203   |   0.0 |  0.01
Output  | 3.1e-05    | 3.1e-05    | 3.1e-05    |   0.0 |  0.00
Modify  | 0.081152   | 0.081152   | 0.081152   |   0.0 |  0.03
Other   |            | 0.0102     |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      152374.0 ave      152374 max      152374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152374
Ave neighs/atom = 76.187000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.345902954698, Press = 2.15878392107055
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -12875.375   -12875.375   -12958.701   -12958.701    322.47773    322.47773    29495.186    29495.186   -1318.0137   -1318.0137 
   28000   -12882.154   -12882.154   -12963.016   -12963.016    312.94227    312.94227    29436.882    29436.882    2359.9431    2359.9431 
Loop time of 241.206 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.358 ns/day, 67.002 hours/ns, 4.146 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    | 241.09     | 241.09     | 241.09     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022846   | 0.022846   | 0.022846   |   0.0 |  0.01
Output  | 2.33e-05   | 2.33e-05   | 2.33e-05   |   0.0 |  0.00
Modify  | 0.079973   | 0.079973   | 0.079973   |   0.0 |  0.03
Other   |            | 0.00996    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      151788.0 ave      151788 max      151788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151788
Ave neighs/atom = 75.894000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.262952742573, Press = 3.53543863922076
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -12882.154   -12882.154   -12963.016   -12963.016    312.94227    312.94227    29436.882    29436.882    2359.9431    2359.9431 
   29000   -12874.686   -12874.686   -12957.066   -12957.066    318.81982    318.81982    29524.888    29524.888   -3493.7858   -3493.7858 
Loop time of 242.965 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.356 ns/day, 67.490 hours/ns, 4.116 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    | 242.85     | 242.85     | 242.85     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022807   | 0.022807   | 0.022807   |   0.0 |  0.01
Output  | 3.13e-05   | 3.13e-05   | 3.13e-05   |   0.0 |  0.00
Modify  | 0.080027   | 0.080027   | 0.080027   |   0.0 |  0.03
Other   |            | 0.009948   |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      152124.0 ave      152124 max      152124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152124
Ave neighs/atom = 76.062000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.201850800328, Press = 2.35615799952817
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -12874.686   -12874.686   -12957.066   -12957.066    318.81982    318.81982    29524.888    29524.888   -3493.7858   -3493.7858 
   30000   -12876.722   -12876.722   -12960.101   -12960.101    322.68248    322.68248    29433.584    29433.584    3020.2899    3020.2899 
Loop time of 243.213 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.355 ns/day, 67.559 hours/ns, 4.112 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    | 243.1      | 243.1      | 243.1      |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022829   | 0.022829   | 0.022829   |   0.0 |  0.01
Output  | 3.09e-05   | 3.09e-05   | 3.09e-05   |   0.0 |  0.00
Modify  | 0.081518   | 0.081518   | 0.081518   |   0.0 |  0.03
Other   |            | 0.01006    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      151710.0 ave      151710 max      151710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151710
Ave neighs/atom = 75.855000
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 = 313.26805567091, Press = 2.04169171142388
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -12876.722   -12876.722   -12960.101   -12960.101    322.68248    322.68248    29433.584    29433.584    3020.2899    3020.2899 
   31000   -12873.197   -12873.197   -12956.831   -12956.831    323.66905    323.66905    29495.589    29495.589   -982.80632   -982.80632 
Loop time of 242.039 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.357 ns/day, 67.233 hours/ns, 4.132 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    | 241.93     | 241.93     | 241.93     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022822   | 0.022822   | 0.022822   |   0.0 |  0.01
Output  | 2.39e-05   | 2.39e-05   | 2.39e-05   |   0.0 |  0.00
Modify  | 0.080225   | 0.080225   | 0.080225   |   0.0 |  0.03
Other   |            | 0.009932   |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      152372.0 ave      152372 max      152372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152372
Ave neighs/atom = 76.186000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.317346635997, Press = 3.17530312551673
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -12873.197   -12873.197   -12956.831   -12956.831    323.66905    323.66905    29495.589    29495.589   -982.80632   -982.80632 
   32000   -12876.629   -12876.629   -12958.797   -12958.797    318.00115    318.00115     29473.89     29473.89    57.385645    57.385645 
Loop time of 242.367 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.356 ns/day, 67.324 hours/ns, 4.126 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    | 242.26     | 242.26     | 242.26     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022595   | 0.022595   | 0.022595   |   0.0 |  0.01
Output  | 2.45e-05   | 2.45e-05   | 2.45e-05   |   0.0 |  0.00
Modify  | 0.079728   | 0.079728   | 0.079728   |   0.0 |  0.03
Other   |            | 0.009815   |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      152044.0 ave      152044 max      152044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152044
Ave neighs/atom = 76.022000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.310818506733, Press = 1.55651639083505
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -12876.629   -12876.629   -12958.797   -12958.797    318.00115    318.00115     29473.89     29473.89    57.385645    57.385645 
   33000    -12878.11    -12878.11   -12958.816   -12958.816    312.34061    312.34061      29473.4      29473.4    266.61354    266.61354 
Loop time of 241.735 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.357 ns/day, 67.149 hours/ns, 4.137 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    | 241.62     | 241.62     | 241.62     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022731   | 0.022731   | 0.022731   |   0.0 |  0.01
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.080036   | 0.080036   | 0.080036   |   0.0 |  0.03
Other   |            | 0.009925   |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      152026.0 ave      152026 max      152026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152026
Ave neighs/atom = 76.013000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.381643540696, Press = 2.46907301486206
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000    -12878.11    -12878.11   -12958.816   -12958.816    312.34061    312.34061      29473.4      29473.4    266.61354    266.61354 
   34000   -12873.265   -12873.265   -12956.712   -12956.712    322.94605    322.94605    29474.991    29474.991     500.5175     500.5175 
Loop time of 242.597 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.356 ns/day, 67.388 hours/ns, 4.122 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    | 242.48     | 242.48     | 242.48     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02298    | 0.02298    | 0.02298    |   0.0 |  0.01
Output  | 2.44e-05   | 2.44e-05   | 2.44e-05   |   0.0 |  0.00
Modify  | 0.080371   | 0.080371   | 0.080371   |   0.0 |  0.03
Other   |            | 0.01003    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      152242.0 ave      152242 max      152242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152242
Ave neighs/atom = 76.121000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.439116465816, Press = 2.1300677944272
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -12873.265   -12873.265   -12956.712   -12956.712    322.94605    322.94605    29474.991    29474.991     500.5175     500.5175 
   35000   -12878.328   -12878.328   -12959.981   -12959.981    316.00368    316.00368    29484.251    29484.251   -678.05336   -678.05336 
Loop time of 243.036 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.356 ns/day, 67.510 hours/ns, 4.115 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    | 242.92     | 242.92     | 242.92     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022733   | 0.022733   | 0.022733   |   0.0 |  0.01
Output  | 2.33e-05   | 2.33e-05   | 2.33e-05   |   0.0 |  0.00
Modify  | 0.080037   | 0.080037   | 0.080037   |   0.0 |  0.03
Other   |            | 0.009926   |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      152254.0 ave      152254 max      152254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152254
Ave neighs/atom = 76.127000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.49183618025, Press = 2.05518179841688
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -12878.328   -12878.328   -12959.981   -12959.981    316.00368    316.00368    29484.251    29484.251   -678.05336   -678.05336 
   36000    -12877.69    -12877.69   -12957.467   -12957.467    308.74851    308.74851     29464.07     29464.07    860.06971    860.06971 
Loop time of 240.012 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.360 ns/day, 66.670 hours/ns, 4.166 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    | 239.9      | 239.9      | 239.9      |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022747   | 0.022747   | 0.022747   |   0.0 |  0.01
Output  | 3.08e-05   | 3.08e-05   | 3.08e-05   |   0.0 |  0.00
Modify  | 0.079699   | 0.079699   | 0.079699   |   0.0 |  0.03
Other   |            | 0.009845   |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      151884.0 ave      151884 max      151884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151884
Ave neighs/atom = 75.942000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.528632766284, Press = 1.53812716333841
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000    -12877.69    -12877.69   -12957.467   -12957.467    308.74851    308.74851     29464.07     29464.07    860.06971    860.06971 
   37000   -12874.368   -12874.368   -12956.202   -12956.202     316.7061     316.7061    29521.536    29521.536   -2757.3917   -2757.3917 
Loop time of 239.552 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.361 ns/day, 66.542 hours/ns, 4.174 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    | 239.44     | 239.44     | 239.44     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022553   | 0.022553   | 0.022553   |   0.0 |  0.01
Output  | 3.09e-05   | 3.09e-05   | 3.09e-05   |   0.0 |  0.00
Modify  | 0.079402   | 0.079402   | 0.079402   |   0.0 |  0.03
Other   |            | 0.01002    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      152288.0 ave      152288 max      152288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152288
Ave neighs/atom = 76.144000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.514104941395, Press = 2.27859608523443
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -12874.368   -12874.368   -12956.202   -12956.202     316.7061     316.7061    29521.536    29521.536   -2757.3917   -2757.3917 
   38000   -12879.048   -12879.048   -12959.213   -12959.213    310.24504    310.24504    29443.499    29443.499      2002.84      2002.84 
Loop time of 240.712 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.359 ns/day, 66.864 hours/ns, 4.154 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    | 240.6      | 240.6      | 240.6      |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022708   | 0.022708   | 0.022708   |   0.0 |  0.01
Output  | 2.4e-05    | 2.4e-05    | 2.4e-05    |   0.0 |  0.00
Modify  | 0.079327   | 0.079327   | 0.079327   |   0.0 |  0.03
Other   |            | 0.00993    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      151952.0 ave      151952 max      151952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151952
Ave neighs/atom = 75.976000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.544208657513, Press = 0.0288334225960613
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -12879.048   -12879.048   -12959.213   -12959.213    310.24504    310.24504    29443.499    29443.499      2002.84      2002.84 
   39000   -12875.822   -12875.822   -12957.111   -12957.111    314.59815    314.59815    29498.052    29498.052   -1157.9837   -1157.9837 
Loop time of 241.988 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.357 ns/day, 67.219 hours/ns, 4.132 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    | 241.88     | 241.88     | 241.88     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022725   | 0.022725   | 0.022725   |   0.0 |  0.01
Output  | 2.46e-05   | 2.46e-05   | 2.46e-05   |   0.0 |  0.00
Modify  | 0.080112   | 0.080112   | 0.080112   |   0.0 |  0.03
Other   |            | 0.009925   |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      152268.0 ave      152268 max      152268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152268
Ave neighs/atom = 76.134000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.515946684898, Press = 3.50166029452336
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -12875.822   -12875.822   -12957.111   -12957.111    314.59815    314.59815    29498.052    29498.052   -1157.9837   -1157.9837 
   40000   -12878.191   -12878.191   -12958.818   -12958.818    312.03571    312.03571    29470.842    29470.842     240.7319     240.7319 
Loop time of 239.325 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.361 ns/day, 66.479 hours/ns, 4.178 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    | 239.21     | 239.21     | 239.21     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022646   | 0.022646   | 0.022646   |   0.0 |  0.01
Output  | 2.41e-05   | 2.41e-05   | 2.41e-05   |   0.0 |  0.00
Modify  | 0.079379   | 0.079379   | 0.079379   |   0.0 |  0.03
Other   |            | 0.009886   |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      152088.0 ave      152088 max      152088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152088
Ave neighs/atom = 76.044000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.435035962493, Press = 1.05008243590926
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -12878.191   -12878.191   -12958.818   -12958.818    312.03571    312.03571    29470.842    29470.842     240.7319     240.7319 
   41000   -12876.411   -12876.411   -12958.107   -12958.107    316.17468    316.17468    29479.305    29479.305   -11.604074   -11.604074 
Loop time of 243.623 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.355 ns/day, 67.673 hours/ns, 4.105 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    | 243.51     | 243.51     | 243.51     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02282    | 0.02282    | 0.02282    |   0.0 |  0.01
Output  | 3.06e-05   | 3.06e-05   | 3.06e-05   |   0.0 |  0.00
Modify  | 0.080202   | 0.080202   | 0.080202   |   0.0 |  0.03
Other   |            | 0.01008    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      152172.0 ave      152172 max      152172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152172
Ave neighs/atom = 76.086000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.395058097643, Press = 2.09076675331425
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -12876.411   -12876.411   -12958.107   -12958.107    316.17468    316.17468    29479.305    29479.305   -11.604074   -11.604074 
   42000   -12879.147   -12879.147   -12958.486   -12958.486    307.05277    307.05277    29472.156    29472.156    141.54621    141.54621 
Loop time of 242.567 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.356 ns/day, 67.380 hours/ns, 4.123 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    | 242.45     | 242.45     | 242.45     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022904   | 0.022904   | 0.022904   |   0.0 |  0.01
Output  | 2.19e-05   | 2.19e-05   | 2.19e-05   |   0.0 |  0.00
Modify  | 0.080332   | 0.080332   | 0.080332   |   0.0 |  0.03
Other   |            | 0.01003    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      152194.0 ave      152194 max      152194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152194
Ave neighs/atom = 76.097000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.335744423996, Press = 0.4125162119501
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -12879.147   -12879.147   -12958.486   -12958.486    307.05277    307.05277    29472.156    29472.156    141.54621    141.54621 
   43000   -12875.752   -12875.752   -12957.742   -12957.742    317.30751    317.30751    29481.256    29481.256   -79.069506   -79.069506 
Loop time of 239.981 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.360 ns/day, 66.661 hours/ns, 4.167 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    | 239.87     | 239.87     | 239.87     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022513   | 0.022513   | 0.022513   |   0.0 |  0.01
Output  | 3.07e-05   | 3.07e-05   | 3.07e-05   |   0.0 |  0.00
Modify  | 0.079904   | 0.079904   | 0.079904   |   0.0 |  0.03
Other   |            | 0.009876   |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      152040.0 ave      152040 max      152040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152040
Ave neighs/atom = 76.020000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.289735682086, Press = 2.98796409636394
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -12875.752   -12875.752   -12957.742   -12957.742    317.30751    317.30751    29481.256    29481.256   -79.069506   -79.069506 
   44000   -12880.439   -12880.439   -12958.993   -12958.993      304.012      304.012     29467.92     29467.92    264.44775    264.44775 
Loop time of 239.231 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.361 ns/day, 66.453 hours/ns, 4.180 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    | 239.12     | 239.12     | 239.12     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022563   | 0.022563   | 0.022563   |   0.0 |  0.01
Output  | 2.54e-05   | 2.54e-05   | 2.54e-05   |   0.0 |  0.00
Modify  | 0.079546   | 0.079546   | 0.079546   |   0.0 |  0.03
Other   |            | 0.00993    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      152154.0 ave      152154 max      152154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152154
Ave neighs/atom = 76.077000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.243487297066, Press = -0.718667331835206
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -12880.439   -12880.439   -12958.993   -12958.993      304.012      304.012     29467.92     29467.92    264.44775    264.44775 
   45000   -12877.676   -12877.676   -12958.199   -12958.199     311.6312     311.6312    29463.551    29463.551    955.78494    955.78494 
Loop time of 243.44 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.355 ns/day, 67.622 hours/ns, 4.108 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    | 243.33     | 243.33     | 243.33     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022817   | 0.022817   | 0.022817   |   0.0 |  0.01
Output  | 2.38e-05   | 2.38e-05   | 2.38e-05   |   0.0 |  0.00
Modify  | 0.080169   | 0.080169   | 0.080169   |   0.0 |  0.03
Other   |            | 0.01002    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      152258.0 ave      152258 max      152258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152258
Ave neighs/atom = 76.129000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.251654423227, Press = 3.24632970633678
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -12877.676   -12877.676   -12958.199   -12958.199     311.6312     311.6312    29463.551    29463.551    955.78494    955.78494 
   46000   -12875.532   -12875.532   -12956.938   -12956.938    315.05107    315.05107    29492.944    29492.944   -1024.5818   -1024.5818 
Loop time of 243.619 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.355 ns/day, 67.672 hours/ns, 4.105 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    | 243.51     | 243.51     | 243.51     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022714   | 0.022714   | 0.022714   |   0.0 |  0.01
Output  | 3.04e-05   | 3.04e-05   | 3.04e-05   |   0.0 |  0.00
Modify  | 0.079714   | 0.079714   | 0.079714   |   0.0 |  0.03
Other   |            | 0.009895   |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      152500.0 ave      152500 max      152500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152500
Ave neighs/atom = 76.250000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.226637533882, Press = 0.404582400396717
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -12875.532   -12875.532   -12956.938   -12956.938    315.05107    315.05107    29492.944    29492.944   -1024.5818   -1024.5818 
   47000   -12880.058   -12880.058   -12959.382   -12959.382    306.99283    306.99283    29452.699    29452.699    1554.1655    1554.1655 
Loop time of 244.47 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.353 ns/day, 67.908 hours/ns, 4.090 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    | 244.36     | 244.36     | 244.36     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022857   | 0.022857   | 0.022857   |   0.0 |  0.01
Output  | 2.43e-05   | 2.43e-05   | 2.43e-05   |   0.0 |  0.00
Modify  | 0.080027   | 0.080027   | 0.080027   |   0.0 |  0.03
Other   |            | 0.01       |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      152104.0 ave      152104 max      152104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152104
Ave neighs/atom = 76.052000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.182793175371, Press = 2.62333959312838
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -12880.058   -12880.058   -12959.382   -12959.382    306.99283    306.99283    29452.699    29452.699    1554.1655    1554.1655 
   48000   -12875.994   -12875.994   -12955.672   -12955.672    308.35991    308.35991    29508.447    29508.447   -1957.3612   -1957.3612 
Loop time of 241.799 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.357 ns/day, 67.166 hours/ns, 4.136 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    | 241.69     | 241.69     | 241.69     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022852   | 0.022852   | 0.022852   |   0.0 |  0.01
Output  | 2.31e-05   | 2.31e-05   | 2.31e-05   |   0.0 |  0.00
Modify  | 0.079865   | 0.079865   | 0.079865   |   0.0 |  0.03
Other   |            | 0.009904   |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      152220.0 ave      152220 max      152220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152220
Ave neighs/atom = 76.110000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
29477.299170034

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0