# 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 3.917386054992676*${_u_distance}
variable latticeconst_converted equal 3.917386054992676*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.91738605499268
Lattice spacing in x,y,z = 3.9173861 3.9173861 3.9173861
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 (39.173861 39.173861 39.173861)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (39.173861 39.173861 39.173861)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 195.078*${_u_mass}
variable mass_converted equal 195.078*1

kim_interactions Pt

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

kim interactions Pt
#=== BEGIN kim interactions ==================================
pair_style kim Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_004
pair_coeff * * Pt
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 195.078

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 60115.8675611102    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.8675611102/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.8675611102/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.8675611102/(1*1*${_u_distance})
variable      V0_metal equal 60115.8675611102/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60115.8675611102*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60115.8675611102 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_500121566391_004#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -22917.264   -22917.264   -23079.135   -23079.135       313.15       313.15    60115.868    60115.868    2876.1216    2876.1216 
    1000   -22762.118   -22762.118    -22932.08    -22932.08     328.8036     328.8036    60509.491    60509.491   -494.88768   -494.88768 
Loop time of 210.847 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.410 ns/day, 58.569 hours/ns, 4.743 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    | 210.43     | 210.43     | 210.43     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036998   | 0.036998   | 0.036998   |   0.0 |  0.02
Output  | 0.00027774 | 0.00027774 | 0.00027774 |   0.0 |  0.00
Modify  | 0.33582    | 0.33582    | 0.33582    |   0.0 |  0.16
Other   |            | 0.04247    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168000.0 ave      168000 max      168000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168000
Ave neighs/atom = 42.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -22762.118   -22762.118    -22932.08    -22932.08     328.8036     328.8036    60509.491    60509.491   -494.88768   -494.88768 
    2000   -22762.995   -22762.995   -22931.024   -22931.024    325.06275    325.06275     60491.14     60491.14    228.34008    228.34008 
Loop time of 213.796 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.404 ns/day, 59.388 hours/ns, 4.677 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    | 213.38     | 213.38     | 213.38     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036823   | 0.036823   | 0.036823   |   0.0 |  0.02
Output  | 0.00013684 | 0.00013684 | 0.00013684 |   0.0 |  0.00
Modify  | 0.33687    | 0.33687    | 0.33687    |   0.0 |  0.16
Other   |            | 0.0412     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168016.0 ave      168016 max      168016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168016
Ave neighs/atom = 42.004000
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -22762.995   -22762.995   -22931.024   -22931.024    325.06275    325.06275     60491.14     60491.14    228.34008    228.34008 
    3000   -22765.605   -22765.605   -22923.444   -22923.444    305.34934    305.34934     60478.14     60478.14    675.36111    675.36111 
Loop time of 213.896 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.404 ns/day, 59.416 hours/ns, 4.675 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    | 213.48     | 213.48     | 213.48     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036904   | 0.036904   | 0.036904   |   0.0 |  0.02
Output  | 0.00013692 | 0.00013692 | 0.00013692 |   0.0 |  0.00
Modify  | 0.33599    | 0.33599    | 0.33599    |   0.0 |  0.16
Other   |            | 0.04109    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168026.0 ave      168026 max      168026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168026
Ave neighs/atom = 42.006500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -22765.605   -22765.605   -22923.444   -22923.444    305.34934    305.34934     60478.14     60478.14    675.36111    675.36111 
    4000     -22768.5     -22768.5   -22927.253   -22927.253    307.11757    307.11757    60514.662    60514.662   -832.53626   -832.53626 
Loop time of 213.924 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.404 ns/day, 59.423 hours/ns, 4.675 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    | 213.51     | 213.51     | 213.51     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036575   | 0.036575   | 0.036575   |   0.0 |  0.02
Output  | 0.00013298 | 0.00013298 | 0.00013298 |   0.0 |  0.00
Modify  | 0.33672    | 0.33672    | 0.33672    |   0.0 |  0.16
Other   |            | 0.04135    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168034.0 ave      168034 max      168034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168034
Ave neighs/atom = 42.008500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000     -22768.5     -22768.5   -22927.253   -22927.253    307.11757    307.11757    60514.662    60514.662   -832.53626   -832.53626 
    5000   -22759.252   -22759.252   -22925.599   -22925.599    321.81006    321.81006    60523.922    60523.922   -1350.0499   -1350.0499 
Loop time of 214.113 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.404 ns/day, 59.476 hours/ns, 4.670 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    | 213.7      | 213.7      | 213.7      |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03663    | 0.03663    | 0.03663    |   0.0 |  0.02
Output  | 0.00011292 | 0.00011292 | 0.00011292 |   0.0 |  0.00
Modify  | 0.33704    | 0.33704    | 0.33704    |   0.0 |  0.16
Other   |            | 0.04159    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168038.0 ave      168038 max      168038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168038
Ave neighs/atom = 42.009500
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 = 316.914056289126, Press = 1.66549288884955
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -22759.252   -22759.252   -22925.599   -22925.599    321.81006    321.81006    60523.922    60523.922   -1350.0499   -1350.0499 
    6000    -22769.71    -22769.71   -22929.483   -22929.483    309.09015    309.09015    60557.994    60557.994   -3266.8346   -3266.8346 
Loop time of 214.15 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.403 ns/day, 59.486 hours/ns, 4.670 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    | 213.73     | 213.73     | 213.73     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03659    | 0.03659    | 0.03659    |   0.0 |  0.02
Output  | 0.0001043  | 0.0001043  | 0.0001043  |   0.0 |  0.00
Modify  | 0.34647    | 0.34647    | 0.34647    |   0.0 |  0.16
Other   |            | 0.04137    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168028.0 ave      168028 max      168028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168028
Ave neighs/atom = 42.007000
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 = 313.592508126379, Press = 11.5191238385385
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -22769.71    -22769.71   -22929.483   -22929.483    309.09015    309.09015    60557.994    60557.994   -3266.8346   -3266.8346 
    7000   -22762.958   -22762.958   -22927.309   -22927.309    317.94959    317.94959    60531.394    60531.394   -1701.0886   -1701.0886 
Loop time of 214.034 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.404 ns/day, 59.454 hours/ns, 4.672 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    | 213.61     | 213.61     | 213.61     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0363     | 0.0363     | 0.0363     |   0.0 |  0.02
Output  | 0.00010482 | 0.00010482 | 0.00010482 |   0.0 |  0.00
Modify  | 0.34447    | 0.34447    | 0.34447    |   0.0 |  0.16
Other   |            | 0.04128    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168026.0 ave      168026 max      168026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168026
Ave neighs/atom = 42.006500
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 = 313.303294878635, Press = 28.8618474973279
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -22762.958   -22762.958   -22927.309   -22927.309    317.94959    317.94959    60531.394    60531.394   -1701.0886   -1701.0886 
    8000   -22765.313   -22765.313   -22925.386   -22925.386    309.67257    309.67257    60514.318    60514.318   -603.79001   -603.79001 
Loop time of 212.067 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.407 ns/day, 58.908 hours/ns, 4.715 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    | 211.64     | 211.64     | 211.64     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037122   | 0.037122   | 0.037122   |   0.0 |  0.02
Output  | 9.7593e-05 | 9.7593e-05 | 9.7593e-05 |   0.0 |  0.00
Modify  | 0.34788    | 0.34788    | 0.34788    |   0.0 |  0.16
Other   |            | 0.04502    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168026.0 ave      168026 max      168026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168026
Ave neighs/atom = 42.006500
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 = 313.488022409378, Press = 30.8726999331021
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -22765.313   -22765.313   -22925.386   -22925.386    309.67257    309.67257    60514.318    60514.318   -603.79001   -603.79001 
    9000   -22763.626   -22763.626   -22926.272   -22926.272     314.6505     314.6505    60475.002    60475.002    1020.5168    1020.5168 
Loop time of 212.506 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.407 ns/day, 59.029 hours/ns, 4.706 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    | 212.08     | 212.08     | 212.08     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037159   | 0.037159   | 0.037159   |   0.0 |  0.02
Output  | 9.9682e-05 | 9.9682e-05 | 9.9682e-05 |   0.0 |  0.00
Modify  | 0.34548    | 0.34548    | 0.34548    |   0.0 |  0.16
Other   |            | 0.04311    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168032.0 ave      168032 max      168032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168032
Ave neighs/atom = 42.008000
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 = 313.812485611382, Press = 21.1325738394833
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -22763.626   -22763.626   -22926.272   -22926.272     314.6505     314.6505    60475.002    60475.002    1020.5168    1020.5168 
   10000   -22765.759   -22765.759   -22928.469   -22928.469    314.77443    314.77443    60441.349    60441.349    2724.3728    2724.3728 
Loop time of 208.578 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.414 ns/day, 57.938 hours/ns, 4.794 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    | 208.15     | 208.15     | 208.15     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037484   | 0.037484   | 0.037484   |   0.0 |  0.02
Output  | 0.00010374 | 0.00010374 | 0.00010374 |   0.0 |  0.00
Modify  | 0.34506    | 0.34506    | 0.34506    |   0.0 |  0.17
Other   |            | 0.04497    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168028.0 ave      168028 max      168028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168028
Ave neighs/atom = 42.007000
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 = 313.712881545977, Press = 11.7392279933671
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -22765.759   -22765.759   -22928.469   -22928.469    314.77443    314.77443    60441.349    60441.349    2724.3728    2724.3728 
   11000   -22765.069   -22765.069   -22925.095   -22925.095    309.57939    309.57939    60456.878    60456.878    1666.3922    1666.3922 
Loop time of 214.556 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.403 ns/day, 59.599 hours/ns, 4.661 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    | 214.12     | 214.12     | 214.12     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037984   | 0.037984   | 0.037984   |   0.0 |  0.02
Output  | 0.00010937 | 0.00010937 | 0.00010937 |   0.0 |  0.00
Modify  | 0.35343    | 0.35343    | 0.35343    |   0.0 |  0.16
Other   |            | 0.04593    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168034.0 ave      168034 max      168034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168034
Ave neighs/atom = 42.008500
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 = 313.935166805258, Press = 3.50174963264941
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -22765.069   -22765.069   -22925.095   -22925.095    309.57939    309.57939    60456.878    60456.878    1666.3922    1666.3922 
   12000   -22760.286   -22760.286   -22922.948   -22922.948    314.68099    314.68099    60507.865    60507.865   -310.21126   -310.21126 
Loop time of 212.96 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.406 ns/day, 59.156 hours/ns, 4.696 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    | 212.53     | 212.53     | 212.53     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037897   | 0.037897   | 0.037897   |   0.0 |  0.02
Output  | 9.6834e-05 | 9.6834e-05 | 9.6834e-05 |   0.0 |  0.00
Modify  | 0.35161    | 0.35161    | 0.35161    |   0.0 |  0.17
Other   |            | 0.04521    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168030.0 ave      168030 max      168030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168030
Ave neighs/atom = 42.007500
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 = 313.818873942777, Press = 3.69927576240601
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -22760.286   -22760.286   -22922.948   -22922.948    314.68099    314.68099    60507.865    60507.865   -310.21126   -310.21126 
   13000   -22769.974   -22769.974   -22930.208   -22930.208    309.98362    309.98362     60534.91     60534.91   -2276.7413   -2276.7413 
Loop time of 202.048 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.428 ns/day, 56.124 hours/ns, 4.949 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    | 201.63     | 201.63     | 201.63     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037075   | 0.037075   | 0.037075   |   0.0 |  0.02
Output  | 9.8356e-05 | 9.8356e-05 | 9.8356e-05 |   0.0 |  0.00
Modify  | 0.33434    | 0.33434    | 0.33434    |   0.0 |  0.17
Other   |            | 0.04347    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168030.0 ave      168030 max      168030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168030
Ave neighs/atom = 42.007500
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 = 313.861643455404, Press = 3.08735567349919
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -22769.974   -22769.974   -22930.208   -22930.208    309.98362    309.98362     60534.91     60534.91   -2276.7413   -2276.7413 
   14000   -22762.078   -22762.078   -22924.305   -22924.305    313.83854    313.83854    60565.086    60565.086   -3073.9547   -3073.9547 
Loop time of 202.59 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.426 ns/day, 56.275 hours/ns, 4.936 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202.18     | 202.18     | 202.18     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036219   | 0.036219   | 0.036219   |   0.0 |  0.02
Output  | 0.0001042  | 0.0001042  | 0.0001042  |   0.0 |  0.00
Modify  | 0.33174    | 0.33174    | 0.33174    |   0.0 |  0.16
Other   |            | 0.04205    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168026.0 ave      168026 max      168026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168026
Ave neighs/atom = 42.006500
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 = 313.658831639865, Press = 3.4367078787432
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -22762.078   -22762.078   -22924.305   -22924.305    313.83854    313.83854    60565.086    60565.086   -3073.9547   -3073.9547 
   15000   -22767.959   -22767.959    -22928.81    -22928.81    311.17728    311.17728    60549.252    60549.252   -2842.5608   -2842.5608 
Loop time of 201.985 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.428 ns/day, 56.107 hours/ns, 4.951 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    | 201.57     | 201.57     | 201.57     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037351   | 0.037351   | 0.037351   |   0.0 |  0.02
Output  | 0.0001154  | 0.0001154  | 0.0001154  |   0.0 |  0.00
Modify  | 0.33612    | 0.33612    | 0.33612    |   0.0 |  0.17
Other   |            | 0.04412    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168040.0 ave      168040 max      168040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168040
Ave neighs/atom = 42.010000
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 = 313.697212936269, Press = 10.2085460690237
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -22767.959   -22767.959    -22928.81    -22928.81    311.17728    311.17728    60549.252    60549.252   -2842.5608   -2842.5608 
   16000   -22760.675   -22760.675   -22923.721   -22923.721     315.4247     315.4247    60486.541    60486.541    537.67173    537.67173 
Loop time of 210.496 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.410 ns/day, 58.471 hours/ns, 4.751 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    | 210.06     | 210.06     | 210.06     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038006   | 0.038006   | 0.038006   |   0.0 |  0.02
Output  | 0.00011954 | 0.00011954 | 0.00011954 |   0.0 |  0.00
Modify  | 0.35184    | 0.35184    | 0.35184    |   0.0 |  0.17
Other   |            | 0.04982    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168018.0 ave      168018 max      168018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168018
Ave neighs/atom = 42.004500
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 = 313.750357615807, Press = 3.17580061855237
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -22760.675   -22760.675   -22923.721   -22923.721     315.4247     315.4247    60486.541    60486.541    537.67173    537.67173 
   17000    -22766.23    -22766.23   -22928.141   -22928.141    313.22768    313.22768    60505.558    60505.558   -488.77964   -488.77964 
Loop time of 210.168 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.411 ns/day, 58.380 hours/ns, 4.758 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    | 209.74     | 209.74     | 209.74     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037281   | 0.037281   | 0.037281   |   0.0 |  0.02
Output  | 0.00017931 | 0.00017931 | 0.00017931 |   0.0 |  0.00
Modify  | 0.34699    | 0.34699    | 0.34699    |   0.0 |  0.17
Other   |            | 0.04486    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168020.0 ave      168020 max      168020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168020
Ave neighs/atom = 42.005000
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 = 313.774458417565, Press = 1.3139268980919
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -22766.23    -22766.23   -22928.141   -22928.141    313.22768    313.22768    60505.558    60505.558   -488.77964   -488.77964 
   18000   -22760.215   -22760.215   -22922.783   -22922.783    314.49982    314.49982     60521.24     60521.24   -1209.0261   -1209.0261 
Loop time of 199.832 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.432 ns/day, 55.509 hours/ns, 5.004 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    | 199.42     | 199.42     | 199.42     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036366   | 0.036366   | 0.036366   |   0.0 |  0.02
Output  | 9.788e-05  | 9.788e-05  | 9.788e-05  |   0.0 |  0.00
Modify  | 0.33213    | 0.33213    | 0.33213    |   0.0 |  0.17
Other   |            | 0.04348    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168016.0 ave      168016 max      168016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168016
Ave neighs/atom = 42.004000
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 = 313.922697317651, Press = 0.204837059653949
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -22760.215   -22760.215   -22922.783   -22922.783    314.49982    314.49982     60521.24     60521.24   -1209.0261   -1209.0261 
   19000   -22763.326   -22763.326   -22928.015   -22928.015    318.60166    318.60166    60519.279    60519.279   -1003.9741   -1003.9741 
Loop time of 192.356 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.449 ns/day, 53.432 hours/ns, 5.199 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    | 191.97     | 191.97     | 191.97     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03479    | 0.03479    | 0.03479    |   0.0 |  0.02
Output  | 0.00010918 | 0.00010918 | 0.00010918 |   0.0 |  0.00
Modify  | 0.31229    | 0.31229    | 0.31229    |   0.0 |  0.16
Other   |            | 0.03942    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168028.0 ave      168028 max      168028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168028
Ave neighs/atom = 42.007000
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 = 313.816752394876, Press = 0.177499041606214
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -22763.326   -22763.326   -22928.015   -22928.015    318.60166    318.60166    60519.279    60519.279   -1003.9741   -1003.9741 
   20000   -22764.846   -22764.846   -22922.029   -22922.029    304.08232    304.08232    60574.958    60574.958   -3790.4575   -3790.4575 
Loop time of 201.308 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.429 ns/day, 55.919 hours/ns, 4.968 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    | 200.89     | 200.89     | 200.89     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03654    | 0.03654    | 0.03654    |   0.0 |  0.02
Output  | 0.00010436 | 0.00010436 | 0.00010436 |   0.0 |  0.00
Modify  | 0.33685    | 0.33685    | 0.33685    |   0.0 |  0.17
Other   |            | 0.04442    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168022.0 ave      168022 max      168022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168022
Ave neighs/atom = 42.005500
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 = 313.710185446567, Press = -1.40587569595794
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -22764.846   -22764.846   -22922.029   -22922.029    304.08232    304.08232    60574.958    60574.958   -3790.4575   -3790.4575 
   21000   -22770.326   -22770.326   -22929.277   -22929.277    307.50256    307.50256    60529.701    60529.701   -1991.8341   -1991.8341 
Loop time of 201.316 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.429 ns/day, 55.921 hours/ns, 4.967 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    | 200.9      | 200.9      | 200.9      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036801   | 0.036801   | 0.036801   |   0.0 |  0.02
Output  | 0.00011064 | 0.00011064 | 0.00011064 |   0.0 |  0.00
Modify  | 0.33759    | 0.33759    | 0.33759    |   0.0 |  0.17
Other   |            | 0.0444     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168018.0 ave      168018 max      168018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168018
Ave neighs/atom = 42.004500
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 = 313.702258580343, Press = 2.652820964744
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -22770.326   -22770.326   -22929.277   -22929.277    307.50256    307.50256    60529.701    60529.701   -1991.8341   -1991.8341 
   22000   -22763.763   -22763.763   -22926.463   -22926.463    314.75449    314.75449     60529.92     60529.92   -1514.2586   -1514.2586 
Loop time of 201.302 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.429 ns/day, 55.917 hours/ns, 4.968 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    | 200.88     | 200.88     | 200.88     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036616   | 0.036616   | 0.036616   |   0.0 |  0.02
Output  | 0.00011037 | 0.00011037 | 0.00011037 |   0.0 |  0.00
Modify  | 0.3361     | 0.3361     | 0.3361     |   0.0 |  0.17
Other   |            | 0.04448    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168022.0 ave      168022 max      168022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168022
Ave neighs/atom = 42.005500
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 = 313.56313577311, Press = 2.49493703848846
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -22763.763   -22763.763   -22926.463   -22926.463    314.75449    314.75449     60529.92     60529.92   -1514.2586   -1514.2586 
   23000   -22766.554   -22766.554   -22928.693   -22928.693    313.66801    313.66801    60502.222    60502.222   -361.04796   -361.04796 
Loop time of 201.346 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.429 ns/day, 55.930 hours/ns, 4.967 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    | 200.93     | 200.93     | 200.93     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036825   | 0.036825   | 0.036825   |   0.0 |  0.02
Output  | 0.00010776 | 0.00010776 | 0.00010776 |   0.0 |  0.00
Modify  | 0.33725    | 0.33725    | 0.33725    |   0.0 |  0.17
Other   |            | 0.04431    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168034.0 ave      168034 max      168034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168034
Ave neighs/atom = 42.008500
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 = 313.455889571263, Press = 3.90914944202673
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -22766.554   -22766.554   -22928.693   -22928.693    313.66801    313.66801    60502.222    60502.222   -361.04796   -361.04796 
   24000   -22768.256   -22768.256   -22931.927   -22931.927    316.63402    316.63402    60504.068    60504.068   -695.25401   -695.25401 
Loop time of 201.374 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.429 ns/day, 55.937 hours/ns, 4.966 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    | 200.96     | 200.96     | 200.96     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036823   | 0.036823   | 0.036823   |   0.0 |  0.02
Output  | 0.00011408 | 0.00011408 | 0.00011408 |   0.0 |  0.00
Modify  | 0.33679    | 0.33679    | 0.33679    |   0.0 |  0.17
Other   |            | 0.04459    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168020.0 ave      168020 max      168020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168020
Ave neighs/atom = 42.005000
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 = 313.505771517779, Press = 3.52934221827734
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -22768.256   -22768.256   -22931.927   -22931.927    316.63402    316.63402    60504.068    60504.068   -695.25401   -695.25401 
   25000   -22765.029   -22765.029   -22927.377   -22927.377    314.07426    314.07426    60533.347    60533.347   -2095.4882   -2095.4882 
Loop time of 190.848 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.453 ns/day, 53.013 hours/ns, 5.240 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    | 190.47     | 190.47     | 190.47     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03439    | 0.03439    | 0.03439    |   0.0 |  0.02
Output  | 8.7715e-05 | 8.7715e-05 | 8.7715e-05 |   0.0 |  0.00
Modify  | 0.30872    | 0.30872    | 0.30872    |   0.0 |  0.16
Other   |            | 0.03848    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168032.0 ave      168032 max      168032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168032
Ave neighs/atom = 42.008000
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 = 313.455207211666, Press = 1.98484328778607
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -22765.029   -22765.029   -22927.377   -22927.377    314.07426    314.07426    60533.347    60533.347   -2095.4882   -2095.4882 
   26000   -22767.533   -22767.533   -22931.486   -22931.486    317.17808    317.17808    60490.587    60490.587   -122.03191   -122.03191 
Loop time of 183.597 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.471 ns/day, 50.999 hours/ns, 5.447 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    | 183.24     | 183.24     | 183.24     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032729   | 0.032729   | 0.032729   |   0.0 |  0.02
Output  | 9.0225e-05 | 9.0225e-05 | 9.0225e-05 |   0.0 |  0.00
Modify  | 0.28983    | 0.28983    | 0.28983    |   0.0 |  0.16
Other   |            | 0.03453    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168022.0 ave      168022 max      168022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168022
Ave neighs/atom = 42.005500
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 = 313.324595822467, Press = 3.79732494299435
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -22767.533   -22767.533   -22931.486   -22931.486    317.17808    317.17808    60490.587    60490.587   -122.03191   -122.03191 
   27000   -22770.972   -22770.972   -22930.706   -22930.706    309.01651    309.01651    60489.968    60489.968   -123.46734   -123.46734 
Loop time of 183.358 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.471 ns/day, 50.933 hours/ns, 5.454 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    | 183        | 183        | 183        |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032677   | 0.032677   | 0.032677   |   0.0 |  0.02
Output  | 9.6108e-05 | 9.6108e-05 | 9.6108e-05 |   0.0 |  0.00
Modify  | 0.29044    | 0.29044    | 0.29044    |   0.0 |  0.16
Other   |            | 0.03494    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168036.0 ave      168036 max      168036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168036
Ave neighs/atom = 42.009000
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 = 313.310531393557, Press = 3.06544254638975
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -22770.972   -22770.972   -22930.706   -22930.706    309.01651    309.01651    60489.968    60489.968   -123.46734   -123.46734 
   28000   -22766.674   -22766.674   -22928.952   -22928.952    313.93787    313.93787    60521.139    60521.139   -1408.6615   -1408.6615 
Loop time of 183.552 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.471 ns/day, 50.987 hours/ns, 5.448 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 183.19     | 183.19     | 183.19     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032909   | 0.032909   | 0.032909   |   0.0 |  0.02
Output  | 9.1377e-05 | 9.1377e-05 | 9.1377e-05 |   0.0 |  0.00
Modify  | 0.28994    | 0.28994    | 0.28994    |   0.0 |  0.16
Other   |            | 0.03438    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168022.0 ave      168022 max      168022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168022
Ave neighs/atom = 42.005500
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 = 313.164058157567, Press = 2.85582421436733
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -22766.674   -22766.674   -22928.952   -22928.952    313.93787    313.93787    60521.139    60521.139   -1408.6615   -1408.6615 
   29000   -22768.117   -22768.117   -22926.478   -22926.478    306.36025    306.36025    60479.455    60479.455    677.86025    677.86025 
Loop time of 190.282 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.454 ns/day, 52.856 hours/ns, 5.255 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    | 189.9      | 189.9      | 189.9      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034395   | 0.034395   | 0.034395   |   0.0 |  0.02
Output  | 0.000105   | 0.000105   | 0.000105   |   0.0 |  0.00
Modify  | 0.30844    | 0.30844    | 0.30844    |   0.0 |  0.16
Other   |            | 0.03861    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168022.0 ave      168022 max      168022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168022
Ave neighs/atom = 42.005500
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 = 313.181797763618, Press = 4.21774316481465
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -22768.117   -22768.117   -22926.478   -22926.478    306.36025    306.36025    60479.455    60479.455    677.86025    677.86025 
   30000   -22755.964   -22755.964   -22923.109   -22923.109    323.35219    323.35219     60447.46     60447.46    2573.2576    2573.2576 
Loop time of 195.946 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.441 ns/day, 54.429 hours/ns, 5.103 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    | 195.55     | 195.55     | 195.55     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035562   | 0.035562   | 0.035562   |   0.0 |  0.02
Output  | 0.00010864 | 0.00010864 | 0.00010864 |   0.0 |  0.00
Modify  | 0.32216    | 0.32216    | 0.32216    |   0.0 |  0.16
Other   |            | 0.04131    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168024.0 ave      168024 max      168024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168024
Ave neighs/atom = 42.006000
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 = 313.254760574159, Press = 3.58252162640433
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -22755.964   -22755.964   -22923.109   -22923.109    323.35219    323.35219     60447.46     60447.46    2573.2576    2573.2576 
   31000   -22768.845   -22768.845     -22928.6     -22928.6    309.05706    309.05706    60447.977    60447.977    2043.8919    2043.8919 
Loop time of 192.01 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.450 ns/day, 53.336 hours/ns, 5.208 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    | 191.62     | 191.62     | 191.62     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035134   | 0.035134   | 0.035134   |   0.0 |  0.02
Output  | 0.00010411 | 0.00010411 | 0.00010411 |   0.0 |  0.00
Modify  | 0.31647    | 0.31647    | 0.31647    |   0.0 |  0.16
Other   |            | 0.04163    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168034.0 ave      168034 max      168034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168034
Ave neighs/atom = 42.008500
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 = 313.295937572611, Press = 2.16137678504528
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -22768.845   -22768.845     -22928.6     -22928.6    309.05706    309.05706    60447.977    60447.977    2043.8919    2043.8919 
   32000    -22765.47    -22765.47   -22927.454   -22927.454    313.36991    313.36991    60457.774    60457.774    1746.3034    1746.3034 
Loop time of 194.534 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.444 ns/day, 54.037 hours/ns, 5.140 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    | 194.12     | 194.12     | 194.12     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036469   | 0.036469   | 0.036469   |   0.0 |  0.02
Output  | 0.00013424 | 0.00013424 | 0.00013424 |   0.0 |  0.00
Modify  | 0.32884    | 0.32884    | 0.32884    |   0.0 |  0.17
Other   |            | 0.04463    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168038.0 ave      168038 max      168038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168038
Ave neighs/atom = 42.009500
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 = 313.278123048654, Press = 1.0349242368439
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000    -22765.47    -22765.47   -22927.454   -22927.454    313.36991    313.36991    60457.774    60457.774    1746.3034    1746.3034 
   33000   -22768.713   -22768.713   -22929.908   -22929.908    311.84285    311.84285    60502.928    60502.928   -359.41013   -359.41013 
Loop time of 194.797 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.444 ns/day, 54.110 hours/ns, 5.134 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    | 194.39     | 194.39     | 194.39     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036378   | 0.036378   | 0.036378   |   0.0 |  0.02
Output  | 9.5981e-05 | 9.5981e-05 | 9.5981e-05 |   0.0 |  0.00
Modify  | 0.32855    | 0.32855    | 0.32855    |   0.0 |  0.17
Other   |            | 0.04537    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168024.0 ave      168024 max      168024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168024
Ave neighs/atom = 42.006000
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 = 313.247017886129, Press = 0.713646354549216
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -22768.713   -22768.713   -22929.908   -22929.908    311.84285    311.84285    60502.928    60502.928   -359.41013   -359.41013 
   34000   -22764.574   -22764.574   -22927.236   -22927.236    314.68011    314.68011    60506.188    60506.188   -430.90254   -430.90254 
Loop time of 192.231 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.449 ns/day, 53.398 hours/ns, 5.202 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    | 191.84     | 191.84     | 191.84     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034986   | 0.034986   | 0.034986   |   0.0 |  0.02
Output  | 8.7144e-05 | 8.7144e-05 | 8.7144e-05 |   0.0 |  0.00
Modify  | 0.31796    | 0.31796    | 0.31796    |   0.0 |  0.17
Other   |            | 0.0402     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168026.0 ave      168026 max      168026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168026
Ave neighs/atom = 42.006500
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 = 313.212873609096, Press = 1.6098435578719
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -22764.574   -22764.574   -22927.236   -22927.236    314.68011    314.68011    60506.188    60506.188   -430.90254   -430.90254 
   35000   -22761.279   -22761.279   -22927.044   -22927.044    320.68379    320.68379    60478.281    60478.281    1027.0244    1027.0244 
Loop time of 194.063 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.445 ns/day, 53.906 hours/ns, 5.153 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    | 193.67     | 193.67     | 193.67     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035288   | 0.035288   | 0.035288   |   0.0 |  0.02
Output  | 9.5648e-05 | 9.5648e-05 | 9.5648e-05 |   0.0 |  0.00
Modify  | 0.32057    | 0.32057    | 0.32057    |   0.0 |  0.17
Other   |            | 0.04084    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168028.0 ave      168028 max      168028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168028
Ave neighs/atom = 42.007000
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 = 313.188996893133, Press = 1.67052229744815
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -22761.279   -22761.279   -22927.044   -22927.044    320.68379    320.68379    60478.281    60478.281    1027.0244    1027.0244 
   36000   -22766.453   -22766.453   -22927.851   -22927.851    312.23429    312.23429    60478.328    60478.328    734.81352    734.81352 
Loop time of 193.259 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.447 ns/day, 53.683 hours/ns, 5.174 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    | 192.85     | 192.85     | 192.85     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036619   | 0.036619   | 0.036619   |   0.0 |  0.02
Output  | 0.0002217  | 0.0002217  | 0.0002217  |   0.0 |  0.00
Modify  | 0.32499    | 0.32499    | 0.32499    |   0.0 |  0.17
Other   |            | 0.04426    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168042.0 ave      168042 max      168042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168042
Ave neighs/atom = 42.010500
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 = 313.250485966849, Press = 1.08928677415687
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -22766.453   -22766.453   -22927.851   -22927.851    312.23429    312.23429    60478.328    60478.328    734.81352    734.81352 
   37000   -22758.901   -22758.901   -22923.929   -22923.929    319.25888    319.25888     60471.19     60471.19    1362.0461    1362.0461 
Loop time of 190.931 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.453 ns/day, 53.036 hours/ns, 5.238 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    | 190.53     | 190.53     | 190.53     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035857   | 0.035857   | 0.035857   |   0.0 |  0.02
Output  | 9.2542e-05 | 9.2542e-05 | 9.2542e-05 |   0.0 |  0.00
Modify  | 0.32099    | 0.32099    | 0.32099    |   0.0 |  0.17
Other   |            | 0.04369    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168028.0 ave      168028 max      168028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168028
Ave neighs/atom = 42.007000
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 = 313.260847184704, Press = 0.909601507075158
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -22758.901   -22758.901   -22923.929   -22923.929    319.25888    319.25888     60471.19     60471.19    1362.0461    1362.0461 
   38000   -22766.429   -22766.429   -22926.488   -22926.488    309.64576    309.64576    60490.297    60490.297    28.498842    28.498842 
Loop time of 188.664 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.458 ns/day, 52.407 hours/ns, 5.300 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    | 188.28     | 188.28     | 188.28     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03455    | 0.03455    | 0.03455    |   0.0 |  0.02
Output  | 9.3042e-05 | 9.3042e-05 | 9.3042e-05 |   0.0 |  0.00
Modify  | 0.30873    | 0.30873    | 0.30873    |   0.0 |  0.16
Other   |            | 0.03947    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168042.0 ave      168042 max      168042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168042
Ave neighs/atom = 42.010500
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 = 313.299634766031, Press = 1.33688894650703
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -22766.429   -22766.429   -22926.488   -22926.488    309.64576    309.64576    60490.297    60490.297    28.498842    28.498842 
   39000   -22757.843   -22757.843   -22923.907   -22923.907    321.26192    321.26192    60528.124    60528.124   -1367.9778   -1367.9778 
Loop time of 190.646 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.453 ns/day, 52.957 hours/ns, 5.245 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    | 190.25     | 190.25     | 190.25     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034885   | 0.034885   | 0.034885   |   0.0 |  0.02
Output  | 8.955e-05  | 8.955e-05  | 8.955e-05  |   0.0 |  0.00
Modify  | 0.31505    | 0.31505    | 0.31505    |   0.0 |  0.17
Other   |            | 0.04086    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168030.0 ave      168030 max      168030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168030
Ave neighs/atom = 42.007500
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 = 313.360157881865, Press = 0.907661025857084
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -22757.843   -22757.843   -22923.907   -22923.907    321.26192    321.26192    60528.124    60528.124   -1367.9778   -1367.9778 
   40000   -22769.968   -22769.968   -22932.402   -22932.402    314.23957    314.23957    60533.656    60533.656   -2052.6361   -2052.6361 
Loop time of 188.304 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.459 ns/day, 52.307 hours/ns, 5.311 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    | 187.92     | 187.92     | 187.92     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035052   | 0.035052   | 0.035052   |   0.0 |  0.02
Output  | 8.7408e-05 | 8.7408e-05 | 8.7408e-05 |   0.0 |  0.00
Modify  | 0.3111     | 0.3111     | 0.3111     |   0.0 |  0.17
Other   |            | 0.04053    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168046.0 ave      168046 max      168046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168046
Ave neighs/atom = 42.011500
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 = 313.369614541612, Press = 1.98782730556177
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -22769.968   -22769.968   -22932.402   -22932.402    314.23957    314.23957    60533.656    60533.656   -2052.6361   -2052.6361 
   41000   -22762.698   -22762.698   -22926.979   -22926.979    317.81392    317.81392    60510.408    60510.408   -952.40837   -952.40837 
Loop time of 186.868 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.462 ns/day, 51.908 hours/ns, 5.351 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    | 186.49     | 186.49     | 186.49     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034204   | 0.034204   | 0.034204   |   0.0 |  0.02
Output  | 0.00010297 | 0.00010297 | 0.00010297 |   0.0 |  0.00
Modify  | 0.30558    | 0.30558    | 0.30558    |   0.0 |  0.16
Other   |            | 0.03894    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168036.0 ave      168036 max      168036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168036
Ave neighs/atom = 42.009000
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 = 313.338117352387, Press = 2.70817199953702
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -22762.698   -22762.698   -22926.979   -22926.979    317.81392    317.81392    60510.408    60510.408   -952.40837   -952.40837 
   42000   -22768.795   -22768.795   -22927.634   -22927.634    307.28497    307.28497    60503.298    60503.298   -480.59463   -480.59463 
Loop time of 188.399 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.459 ns/day, 52.333 hours/ns, 5.308 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    | 188.01     | 188.01     | 188.01     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035019   | 0.035019   | 0.035019   |   0.0 |  0.02
Output  | 7.587e-05  | 7.587e-05  | 7.587e-05  |   0.0 |  0.00
Modify  | 0.31122    | 0.31122    | 0.31122    |   0.0 |  0.17
Other   |            | 0.04009    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168026.0 ave      168026 max      168026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168026
Ave neighs/atom = 42.006500
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 = 313.279844613547, Press = 2.07022892617516
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -22768.795   -22768.795   -22927.634   -22927.634    307.28497    307.28497    60503.298    60503.298   -480.59463   -480.59463 
   43000   -22768.392   -22768.392   -22928.908   -22928.908    310.52954    310.52954    60473.619    60473.619     826.4999     826.4999 
Loop time of 185 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.467 ns/day, 51.389 hours/ns, 5.405 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    | 184.62     | 184.62     | 184.62     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034542   | 0.034542   | 0.034542   |   0.0 |  0.02
Output  | 8.6561e-05 | 8.6561e-05 | 8.6561e-05 |   0.0 |  0.00
Modify  | 0.30216    | 0.30216    | 0.30216    |   0.0 |  0.16
Other   |            | 0.03839    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168024.0 ave      168024 max      168024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168024
Ave neighs/atom = 42.006000
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 = 313.270097905475, Press = 0.951961769484631
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -22768.392   -22768.392   -22928.908   -22928.908    310.52954    310.52954    60473.619    60473.619     826.4999     826.4999 
   44000   -22765.061   -22765.061   -22926.102   -22926.102     311.5441     311.5441    60495.205    60495.205    194.26128    194.26128 
Loop time of 187.766 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.460 ns/day, 52.157 hours/ns, 5.326 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    | 187.38     | 187.38     | 187.38     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035151   | 0.035151   | 0.035151   |   0.0 |  0.02
Output  | 8.8702e-05 | 8.8702e-05 | 8.8702e-05 |   0.0 |  0.00
Modify  | 0.30882    | 0.30882    | 0.30882    |   0.0 |  0.16
Other   |            | 0.03966    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168020.0 ave      168020 max      168020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168020
Ave neighs/atom = 42.005000
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 = 313.28852822537, Press = 1.28321710853093
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -22765.061   -22765.061   -22926.102   -22926.102     311.5441     311.5441    60495.205    60495.205    194.26128    194.26128 
   45000   -22762.005   -22762.005   -22926.242   -22926.242    317.72626    317.72626    60493.815    60493.815   -138.42127   -138.42127 
Loop time of 188.886 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.457 ns/day, 52.468 hours/ns, 5.294 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    | 188.5      | 188.5      | 188.5      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034942   | 0.034942   | 0.034942   |   0.0 |  0.02
Output  | 9.0717e-05 | 9.0717e-05 | 9.0717e-05 |   0.0 |  0.00
Modify  | 0.31232    | 0.31232    | 0.31232    |   0.0 |  0.17
Other   |            | 0.04041    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168034.0 ave      168034 max      168034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168034
Ave neighs/atom = 42.008500
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 = 313.292259168542, Press = 1.8826856235637
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -22762.005   -22762.005   -22926.242   -22926.242    317.72626    317.72626    60493.815    60493.815   -138.42127   -138.42127 
   46000   -22768.238   -22768.238   -22931.575   -22931.575    315.98609    315.98609    60456.086    60456.086    1458.7111    1458.7111 
Loop time of 185.936 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.465 ns/day, 51.649 hours/ns, 5.378 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    | 185.56     | 185.56     | 185.56     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034071   | 0.034071   | 0.034071   |   0.0 |  0.02
Output  | 9.3994e-05 | 9.3994e-05 | 9.3994e-05 |   0.0 |  0.00
Modify  | 0.30332    | 0.30332    | 0.30332    |   0.0 |  0.16
Other   |            | 0.03803    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168032.0 ave      168032 max      168032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168032
Ave neighs/atom = 42.008000
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 = 313.340091810632, Press = 1.13929855499037
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -22768.238   -22768.238   -22931.575   -22931.575    315.98609    315.98609    60456.086    60456.086    1458.7111    1458.7111 
   47000   -22768.755   -22768.755   -22929.857   -22929.857    311.66264    311.66264     60474.06     60474.06    950.70419    950.70419 
Loop time of 185.052 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.467 ns/day, 51.403 hours/ns, 5.404 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    | 184.68     | 184.68     | 184.68     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034312   | 0.034312   | 0.034312   |   0.0 |  0.02
Output  | 0.00020075 | 0.00020075 | 0.00020075 |   0.0 |  0.00
Modify  | 0.30348    | 0.30348    | 0.30348    |   0.0 |  0.16
Other   |            | 0.03865    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168026.0 ave      168026 max      168026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168026
Ave neighs/atom = 42.006500
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 = 313.334796075155, Press = 0.671184451718473
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -22768.755   -22768.755   -22929.857   -22929.857    311.66264    311.66264     60474.06     60474.06    950.70419    950.70419 
   48000   -22764.919   -22764.919   -22926.503   -22926.503    312.59527    312.59527    60548.112    60548.112   -2742.4618   -2742.4618 
Loop time of 186.819 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.462 ns/day, 51.894 hours/ns, 5.353 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    | 186.44     | 186.44     | 186.44     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034239   | 0.034239   | 0.034239   |   0.0 |  0.02
Output  | 8.9165e-05 | 8.9165e-05 | 8.9165e-05 |   0.0 |  0.00
Modify  | 0.30469    | 0.30469    | 0.30469    |   0.0 |  0.16
Other   |            | 0.03875    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168024.0 ave      168024 max      168024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168024
Ave neighs/atom = 42.006000
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 = 313.296828307673, Press = 0.540043494228388
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -22764.919   -22764.919   -22926.503   -22926.503    312.59527    312.59527    60548.112    60548.112   -2742.4618   -2742.4618 
   49000   -22762.646   -22762.646   -22924.114   -22924.114    312.36979    312.36979    60537.153    60537.153    -1683.179    -1683.179 
Loop time of 186.81 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.463 ns/day, 51.892 hours/ns, 5.353 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    | 186.43     | 186.43     | 186.43     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034298   | 0.034298   | 0.034298   |   0.0 |  0.02
Output  | 0.00021036 | 0.00021036 | 0.00021036 |   0.0 |  0.00
Modify  | 0.30608    | 0.30608    | 0.30608    |   0.0 |  0.16
Other   |            | 0.03865    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168014.0 ave      168014 max      168014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168014
Ave neighs/atom = 42.003500
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 = 313.315605739617, Press = 0.58260327124836
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -22762.646   -22762.646   -22924.114   -22924.114    312.36979    312.36979    60537.153    60537.153    -1683.179    -1683.179 
   50000   -22763.888   -22763.888   -22925.721   -22925.721    313.07671    313.07671    60531.201    60531.201   -1399.6739   -1399.6739 
Loop time of 186.995 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.462 ns/day, 51.943 hours/ns, 5.348 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    | 186.62     | 186.62     | 186.62     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033999   | 0.033999   | 0.033999   |   0.0 |  0.02
Output  | 9.1645e-05 | 9.1645e-05 | 9.1645e-05 |   0.0 |  0.00
Modify  | 0.30618    | 0.30618    | 0.30618    |   0.0 |  0.16
Other   |            | 0.03881    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168030.0 ave      168030 max      168030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168030
Ave neighs/atom = 42.007500
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 = 313.318834960623, Press = 0.997082841603973
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   50000   -22763.888   -22763.888   -22925.721   -22925.721    313.07671    313.07671    60531.201    60531.201   -1399.6739   -1399.6739 
   51000    -22765.62    -22765.62   -22929.279   -22929.279    316.61015    316.61015    60502.262    60502.262   -299.13885   -299.13885 
Loop time of 187.142 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.462 ns/day, 51.984 hours/ns, 5.344 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    | 186.76     | 186.76     | 186.76     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034309   | 0.034309   | 0.034309   |   0.0 |  0.02
Output  | 7.863e-05  | 7.863e-05  | 7.863e-05  |   0.0 |  0.00
Modify  | 0.30658    | 0.30658    | 0.30658    |   0.0 |  0.16
Other   |            | 0.03917    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168036.0 ave      168036 max      168036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168036
Ave neighs/atom = 42.009000
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 = 313.358542627949, Press = 1.77585743905815
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   51000    -22765.62    -22765.62   -22929.279   -22929.279    316.61015    316.61015    60502.262    60502.262   -299.13885   -299.13885 
   52000   -22762.146   -22762.146   -22924.511   -22924.511    314.10648    314.10648     60502.82     60502.82   -4.4855988   -4.4855988 
Loop time of 185.871 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.465 ns/day, 51.631 hours/ns, 5.380 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    | 185.49     | 185.49     | 185.49     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033969   | 0.033969   | 0.033969   |   0.0 |  0.02
Output  | 9.7484e-05 | 9.7484e-05 | 9.7484e-05 |   0.0 |  0.00
Modify  | 0.30395    | 0.30395    | 0.30395    |   0.0 |  0.16
Other   |            | 0.03827    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168018.0 ave      168018 max      168018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168018
Ave neighs/atom = 42.004500
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 = 313.376258418182, Press = 1.23375647363099
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   52000   -22762.146   -22762.146   -22924.511   -22924.511    314.10648    314.10648     60502.82     60502.82   -4.4855988   -4.4855988 
   53000    -22768.49    -22768.49   -22926.421   -22926.421     305.5279     305.5279    60489.785    60489.785    113.90476    113.90476 
Loop time of 188.067 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.459 ns/day, 52.241 hours/ns, 5.317 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    | 187.68     | 187.68     | 187.68     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035163   | 0.035163   | 0.035163   |   0.0 |  0.02
Output  | 0.00020452 | 0.00020452 | 0.00020452 |   0.0 |  0.00
Modify  | 0.31117    | 0.31117    | 0.31117    |   0.0 |  0.17
Other   |            | 0.04015    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168036.0 ave      168036 max      168036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168036
Ave neighs/atom = 42.009000
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 = 313.398747986984, Press = 1.6824690893616
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   53000    -22768.49    -22768.49   -22926.421   -22926.421     305.5279     305.5279    60489.785    60489.785    113.90476    113.90476 
   54000   -22763.118   -22763.118   -22927.874   -22927.874    318.73257    318.73257    60441.479    60441.479    2512.0333    2512.0333 
Loop time of 186.982 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.462 ns/day, 51.939 hours/ns, 5.348 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    | 186.6      | 186.6      | 186.6      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034738   | 0.034738   | 0.034738   |   0.0 |  0.02
Output  | 9.5139e-05 | 9.5139e-05 | 9.5139e-05 |   0.0 |  0.00
Modify  | 0.30834    | 0.30834    | 0.30834    |   0.0 |  0.16
Other   |            | 0.0392     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168036.0 ave      168036 max      168036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168036
Ave neighs/atom = 42.009000
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 = 313.371070345707, Press = 1.88375286539031
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   54000   -22763.118   -22763.118   -22927.874   -22927.874    318.73257    318.73257    60441.479    60441.479    2512.0333    2512.0333 
   55000    -22770.41    -22770.41   -22929.226   -22929.226    307.24024    307.24024    60411.321    60411.321    4085.0215    4085.0215 
Loop time of 186.205 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.464 ns/day, 51.724 hours/ns, 5.370 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    | 185.83     | 185.83     | 185.83     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034355   | 0.034355   | 0.034355   |   0.0 |  0.02
Output  | 9.0121e-05 | 9.0121e-05 | 9.0121e-05 |   0.0 |  0.00
Modify  | 0.30474    | 0.30474    | 0.30474    |   0.0 |  0.16
Other   |            | 0.03873    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168040.0 ave      168040 max      168040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168040
Ave neighs/atom = 42.010000
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 = 313.323331191283, Press = 1.84505771436309
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   55000    -22770.41    -22770.41   -22929.226   -22929.226    307.24024    307.24024    60411.321    60411.321    4085.0215    4085.0215 
   56000   -22766.315   -22766.315   -22928.275   -22928.275    313.32266    313.32266     60442.37     60442.37    2286.4409    2286.4409 
Loop time of 186.613 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.463 ns/day, 51.837 hours/ns, 5.359 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    | 186.23     | 186.23     | 186.23     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034472   | 0.034472   | 0.034472   |   0.0 |  0.02
Output  | 0.00021387 | 0.00021387 | 0.00021387 |   0.0 |  0.00
Modify  | 0.30553    | 0.30553    | 0.30553    |   0.0 |  0.16
Other   |            | 0.03865    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168020.0 ave      168020 max      168020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168020
Ave neighs/atom = 42.005000
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 = 313.326961734008, Press = 1.10457193902232
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   56000   -22766.315   -22766.315   -22928.275   -22928.275    313.32266    313.32266     60442.37     60442.37    2286.4409    2286.4409 
   57000    -22762.38    -22762.38   -22924.942   -22924.942    314.48804    314.48804    60485.365    60485.365    682.68336    682.68336 
Loop time of 182.593 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.473 ns/day, 50.720 hours/ns, 5.477 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    | 182.23     | 182.23     | 182.23     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033505   | 0.033505   | 0.033505   |   0.0 |  0.02
Output  | 8.368e-05  | 8.368e-05  | 8.368e-05  |   0.0 |  0.00
Modify  | 0.29511    | 0.29511    | 0.29511    |   0.0 |  0.16
Other   |            | 0.03643    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168038.0 ave      168038 max      168038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168038
Ave neighs/atom = 42.009500
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 = 313.334720164045, Press = 1.05574554505069
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   57000    -22762.38    -22762.38   -22924.942   -22924.942    314.48804    314.48804    60485.365    60485.365    682.68336    682.68336 
   58000   -22762.093   -22762.093   -22924.575   -22924.575    314.33263    314.33263    60451.985    60451.985    2344.9681    2344.9681 
Loop time of 177.156 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.488 ns/day, 49.210 hours/ns, 5.645 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    | 176.8      | 176.8      | 176.8      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032798   | 0.032798   | 0.032798   |   0.0 |  0.02
Output  | 9.7611e-05 | 9.7611e-05 | 9.7611e-05 |   0.0 |  0.00
Modify  | 0.29029    | 0.29029    | 0.29029    |   0.0 |  0.16
Other   |            | 0.03691    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168016.0 ave      168016 max      168016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168016
Ave neighs/atom = 42.004000
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 = 313.308724985435, Press = 1.29323387212587
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   58000   -22762.093   -22762.093   -22924.575   -22924.575    314.33263    314.33263    60451.985    60451.985    2344.9681    2344.9681 
   59000   -22767.782   -22767.782   -22930.345   -22930.345    314.49086    314.49086    60461.668    60461.668    1566.2623    1566.2623 
Loop time of 177.159 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.488 ns/day, 49.211 hours/ns, 5.645 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    | 176.8      | 176.8      | 176.8      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032914   | 0.032914   | 0.032914   |   0.0 |  0.02
Output  | 0.00019558 | 0.00019558 | 0.00019558 |   0.0 |  0.00
Modify  | 0.29051    | 0.29051    | 0.29051    |   0.0 |  0.16
Other   |            | 0.0369     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168032.0 ave      168032 max      168032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168032
Ave neighs/atom = 42.008000
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 = 313.307006281399, Press = 0.818111932261751
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   59000   -22767.782   -22767.782   -22930.345   -22930.345    314.49086    314.49086    60461.668    60461.668    1566.2623    1566.2623 
   60000   -22768.664   -22768.664   -22929.808   -22929.808      311.743      311.743    60469.851    60469.851    1170.8179    1170.8179 
Loop time of 177.069 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.488 ns/day, 49.186 hours/ns, 5.648 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    | 176.71     | 176.71     | 176.71     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032605   | 0.032605   | 0.032605   |   0.0 |  0.02
Output  | 0.00056836 | 0.00056836 | 0.00056836 |   0.0 |  0.00
Modify  | 0.28912    | 0.28912    | 0.28912    |   0.0 |  0.16
Other   |            | 0.03664    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168042.0 ave      168042 max      168042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168042
Ave neighs/atom = 42.010500
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 = 313.300344065789, Press = 0.472485624601934
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   60000   -22768.664   -22768.664   -22929.808   -22929.808      311.743      311.743    60469.851    60469.851    1170.8179    1170.8179 
   61000   -22762.293   -22762.293   -22925.607   -22925.607    315.94344    315.94344    60490.197    60490.197    142.79477    142.79477 
Loop time of 177.102 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.488 ns/day, 49.195 hours/ns, 5.646 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    | 176.75     | 176.75     | 176.75     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032233   | 0.032233   | 0.032233   |   0.0 |  0.02
Output  | 9.7656e-05 | 9.7656e-05 | 9.7656e-05 |   0.0 |  0.00
Modify  | 0.28725    | 0.28725    | 0.28725    |   0.0 |  0.16
Other   |            | 0.03536    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168016.0 ave      168016 max      168016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168016
Ave neighs/atom = 42.004000
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 = 313.32141725657, Press = 0.425249506646836
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   61000   -22762.293   -22762.293   -22925.607   -22925.607    315.94344    315.94344    60490.197    60490.197    142.79477    142.79477 
   62000    -22771.33    -22771.33   -22931.418   -22931.418    309.70072    309.70072    60508.451    60508.451     -1336.28     -1336.28 
Loop time of 176.975 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.488 ns/day, 49.160 hours/ns, 5.651 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    | 176.61     | 176.61     | 176.61     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032868   | 0.032868   | 0.032868   |   0.0 |  0.02
Output  | 8.7922e-05 | 8.7922e-05 | 8.7922e-05 |   0.0 |  0.00
Modify  | 0.29079    | 0.29079    | 0.29079    |   0.0 |  0.16
Other   |            | 0.03703    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168038.0 ave      168038 max      168038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168038
Ave neighs/atom = 42.009500
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 = 313.294425320726, Press = 0.574159335326135
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   62000    -22771.33    -22771.33   -22931.418   -22931.418    309.70072    309.70072    60508.451    60508.451     -1336.28     -1336.28 
   63000   -22765.619   -22765.619   -22927.539   -22927.539    313.24525    313.24525    60500.652    60500.652   -196.17091   -196.17091 
Loop time of 177.036 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.488 ns/day, 49.177 hours/ns, 5.649 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    | 176.66     | 176.66     | 176.66     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033208   | 0.033208   | 0.033208   |   0.0 |  0.02
Output  | 0.0002081  | 0.0002081  | 0.0002081  |   0.0 |  0.00
Modify  | 0.29934    | 0.29934    | 0.29934    |   0.0 |  0.17
Other   |            | 0.04146    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168022.0 ave      168022 max      168022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168022
Ave neighs/atom = 42.005500
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 = 313.277803736842, Press = 0.898043736779824
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   63000   -22765.619   -22765.619   -22927.539   -22927.539    313.24525    313.24525    60500.652    60500.652   -196.17091   -196.17091 
   64000   -22761.252   -22761.252   -22924.836   -22924.836    316.46417    316.46417    60479.856    60479.856    940.03495    940.03495 
Loop time of 177.244 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.487 ns/day, 49.234 hours/ns, 5.642 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    | 176.89     | 176.89     | 176.89     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032216   | 0.032216   | 0.032216   |   0.0 |  0.02
Output  | 0.00019569 | 0.00019569 | 0.00019569 |   0.0 |  0.00
Modify  | 0.28787    | 0.28787    | 0.28787    |   0.0 |  0.16
Other   |            | 0.0361     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168050.0 ave      168050 max      168050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168050
Ave neighs/atom = 42.012500
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 = 313.306634541308, Press = 0.941127123938314
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   64000   -22761.252   -22761.252   -22924.836   -22924.836    316.46417    316.46417    60479.856    60479.856    940.03495    940.03495 
   65000   -22762.428   -22762.428   -22926.524   -22926.524    317.45524    317.45524    60447.946    60447.946    2353.6253    2353.6253 
Loop time of 177.263 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.487 ns/day, 49.240 hours/ns, 5.641 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    | 176.91     | 176.91     | 176.91     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031942   | 0.031942   | 0.031942   |   0.0 |  0.02
Output  | 0.00020306 | 0.00020306 | 0.00020306 |   0.0 |  0.00
Modify  | 0.28575    | 0.28575    | 0.28575    |   0.0 |  0.16
Other   |            | 0.03489    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168028.0 ave      168028 max      168028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168028
Ave neighs/atom = 42.007000
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 = 313.294709180591, Press = 0.774081419222246
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   65000   -22762.428   -22762.428   -22926.524   -22926.524    317.45524    317.45524    60447.946    60447.946    2353.6253    2353.6253 
   66000   -22762.863   -22762.863   -22923.831   -22923.831    311.40341    311.40341    60484.058    60484.058    981.46931    981.46931 
Loop time of 177.062 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.488 ns/day, 49.184 hours/ns, 5.648 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    | 176.71     | 176.71     | 176.71     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032412   | 0.032412   | 0.032412   |   0.0 |  0.02
Output  | 0.00022026 | 0.00022026 | 0.00022026 |   0.0 |  0.00
Modify  | 0.28801    | 0.28801    | 0.28801    |   0.0 |  0.16
Other   |            | 0.03542    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168028.0 ave      168028 max      168028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168028
Ave neighs/atom = 42.007000
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
60494.8545498746

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0