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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 2.8667457550764093*${_u_distance}
variable latticeconst_converted equal 2.8667457550764093*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86674575507641
Lattice spacing in x,y,z = 2.8667458 2.8667458 2.8667458
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.667458 28.667458 28.667458)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.667458 28.667458 28.667458)
  create_atoms CPU = 0.001 seconds

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

kim_interactions Fe

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

kim interactions Fe
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000
pair_coeff * * Fe
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23559.5794763511    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23559.5794763511/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23559.5794763511/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23559.5794763511/(1*1*${_u_distance})
variable      V0_metal equal 23559.5794763511/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23559.5794763511*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23559.5794763511 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_036303866285_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8479.7199   -8479.7199    -8560.635    -8560.635       313.15       313.15    23559.579    23559.579    3668.4184    3668.4184 
    1000   -8397.6194   -8397.6194   -8474.9172   -8474.9172    299.15072    299.15072    23469.526    23469.526    787.48223    787.48223 
Loop time of 13.4349 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.431 ns/day, 3.732 hours/ns, 74.433 timesteps/s
96.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.187     | 13.187     | 13.187     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057927   | 0.057927   | 0.057927   |   0.0 |  0.43
Output  | 0.00024503 | 0.00024503 | 0.00024503 |   0.0 |  0.00
Modify  | 0.1618     | 0.1618     | 0.1618     |   0.0 |  1.20
Other   |            | 0.02796    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      336000.0 ave      336000 max      336000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336000
Ave neighs/atom = 168.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8397.6194   -8397.6194   -8474.9172   -8474.9172    299.15072    299.15072    23469.526    23469.526    787.48223    787.48223 
    2000   -8395.7905   -8395.7905   -8477.9517   -8477.9517    317.97233    317.97233     23508.15     23508.15   -1835.4371   -1835.4371 
Loop time of 12.7314 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.786 ns/day, 3.536 hours/ns, 78.546 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.52      | 12.52      | 12.52      |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042726   | 0.042726   | 0.042726   |   0.0 |  0.34
Output  | 0.00010936 | 0.00010936 | 0.00010936 |   0.0 |  0.00
Modify  | 0.14564    | 0.14564    | 0.14564    |   0.0 |  1.14
Other   |            | 0.02305    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335974.0 ave      335974 max      335974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335974
Ave neighs/atom = 167.98700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8395.7905   -8395.7905   -8477.9517   -8477.9517    317.97233    317.97233     23508.15     23508.15   -1835.4371   -1835.4371 
    3000   -8399.7772   -8399.7772   -8479.6792   -8479.6792     309.2292     309.2292    23500.303    23500.303   -1727.8474   -1727.8474 
Loop time of 12.7576 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.772 ns/day, 3.544 hours/ns, 78.385 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    | 12.547     | 12.547     | 12.547     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042076   | 0.042076   | 0.042076   |   0.0 |  0.33
Output  | 0.00010482 | 0.00010482 | 0.00010482 |   0.0 |  0.00
Modify  | 0.14586    | 0.14586    | 0.14586    |   0.0 |  1.14
Other   |            | 0.02246    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335982.0 ave      335982 max      335982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335982
Ave neighs/atom = 167.99100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8399.7772   -8399.7772   -8479.6792   -8479.6792     309.2292     309.2292    23500.303    23500.303   -1727.8474   -1727.8474 
    4000   -8394.7109   -8394.7109    -8477.428    -8477.428    320.12362    320.12362    23452.872    23452.872    3112.1618    3112.1618 
Loop time of 12.654 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.828 ns/day, 3.515 hours/ns, 79.026 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    | 12.447     | 12.447     | 12.447     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041555   | 0.041555   | 0.041555   |   0.0 |  0.33
Output  | 7.6779e-05 | 7.6779e-05 | 7.6779e-05 |   0.0 |  0.00
Modify  | 0.14263    | 0.14263    | 0.14263    |   0.0 |  1.13
Other   |            | 0.02226    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335976.0 ave      335976 max      335976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335976
Ave neighs/atom = 167.98800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8394.7109   -8394.7109    -8477.428    -8477.428    320.12362    320.12362    23452.872    23452.872    3112.1618    3112.1618 
    5000   -8400.0083   -8400.0083   -8479.4796   -8479.4796    307.56182    307.56182    23475.318    23475.318    1011.1786    1011.1786 
Loop time of 12.6437 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.833 ns/day, 3.512 hours/ns, 79.091 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    | 12.438     | 12.438     | 12.438     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041336   | 0.041336   | 0.041336   |   0.0 |  0.33
Output  | 8.1157e-05 | 8.1157e-05 | 8.1157e-05 |   0.0 |  0.00
Modify  | 0.14208    | 0.14208    | 0.14208    |   0.0 |  1.12
Other   |            | 0.02231    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335980.0 ave      335980 max      335980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335980
Ave neighs/atom = 167.99000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 307.654242007619, Press = -654.064170570065
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8400.0083   -8400.0083   -8479.4796   -8479.4796    307.56182    307.56182    23475.318    23475.318    1011.1786    1011.1786 
    6000   -8397.2163   -8397.2163    -8477.471    -8477.471    310.59412    310.59412    23516.621    23516.621   -3403.9972   -3403.9972 
Loop time of 12.7931 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.754 ns/day, 3.554 hours/ns, 78.167 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.578     | 12.578     | 12.578     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042259   | 0.042259   | 0.042259   |   0.0 |  0.33
Output  | 5.4324e-05 | 5.4324e-05 | 5.4324e-05 |   0.0 |  0.00
Modify  | 0.15017    | 0.15017    | 0.15017    |   0.0 |  1.17
Other   |            | 0.02312    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335990.0 ave      335990 max      335990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335990
Ave neighs/atom = 167.99500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 311.980380860059, Press = -52.5052922726495
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8397.2163   -8397.2163    -8477.471    -8477.471    310.59412    310.59412    23516.621    23516.621   -3403.9972   -3403.9972 
    7000   -8397.0703   -8397.0703    -8478.359    -8478.359    314.59566    314.59566    23474.898    23474.898    684.54431    684.54431 
Loop time of 12.9164 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.689 ns/day, 3.588 hours/ns, 77.421 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    | 12.697     | 12.697     | 12.697     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042634   | 0.042634   | 0.042634   |   0.0 |  0.33
Output  | 0.00015861 | 0.00015861 | 0.00015861 |   0.0 |  0.00
Modify  | 0.15313    | 0.15313    | 0.15313    |   0.0 |  1.19
Other   |            | 0.02305    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335982.0 ave      335982 max      335982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335982
Ave neighs/atom = 167.99100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 310.972201784752, Press = 10.7645239734286
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8397.0703   -8397.0703    -8478.359    -8478.359    314.59566    314.59566    23474.898    23474.898    684.54431    684.54431 
    8000   -8399.5896   -8399.5896    -8481.353    -8481.353    316.43313    316.43313    23483.778    23483.778    14.743034    14.743034 
Loop time of 12.9096 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.693 ns/day, 3.586 hours/ns, 77.462 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    | 12.691     | 12.691     | 12.691     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042683   | 0.042683   | 0.042683   |   0.0 |  0.33
Output  | 5.3937e-05 | 5.3937e-05 | 5.3937e-05 |   0.0 |  0.00
Modify  | 0.15301    | 0.15301    | 0.15301    |   0.0 |  1.19
Other   |            | 0.02323    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335984.0 ave      335984 max      335984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335984
Ave neighs/atom = 167.99200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 311.370261043178, Press = -11.9250613185083
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8399.5896   -8399.5896    -8481.353    -8481.353    316.43313    316.43313    23483.778    23483.778    14.743034    14.743034 
    9000   -8396.4453   -8396.4453   -8479.3495   -8479.3495    320.84792    320.84792    23485.439    23485.439  -0.13109625  -0.13109625 
Loop time of 12.7206 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.792 ns/day, 3.533 hours/ns, 78.613 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    | 12.508     | 12.508     | 12.508     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041727   | 0.041727   | 0.041727   |   0.0 |  0.33
Output  | 5.174e-05  | 5.174e-05  | 5.174e-05  |   0.0 |  0.00
Modify  | 0.14885    | 0.14885    | 0.14885    |   0.0 |  1.17
Other   |            | 0.0223     |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335984.0 ave      335984 max      335984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335984
Ave neighs/atom = 167.99200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 311.239786385053, Press = -3.47826026601455
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8396.4453   -8396.4453   -8479.3495   -8479.3495    320.84792    320.84792    23485.439    23485.439  -0.13109625  -0.13109625 
   10000   -8399.0443   -8399.0443   -8479.7516   -8479.7516     312.3458     312.3458    23479.428    23479.428   -45.877936   -45.877936 
Loop time of 12.914 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.690 ns/day, 3.587 hours/ns, 77.435 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    | 12.694     | 12.694     | 12.694     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042925   | 0.042925   | 0.042925   |   0.0 |  0.33
Output  | 9.0911e-05 | 9.0911e-05 | 9.0911e-05 |   0.0 |  0.00
Modify  | 0.15422    | 0.15422    | 0.15422    |   0.0 |  1.19
Other   |            | 0.02298    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335980.0 ave      335980 max      335980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335980
Ave neighs/atom = 167.99000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 311.732741927887, Press = -6.56422227154748
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8399.0443   -8399.0443   -8479.7516   -8479.7516     312.3458     312.3458    23479.428    23479.428   -45.877936   -45.877936 
   11000   -8395.8275   -8395.8275   -8478.2621   -8478.2621    319.03039    319.03039    23472.801    23472.801    570.28706    570.28706 
Loop time of 12.6502 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.830 ns/day, 3.514 hours/ns, 79.050 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    | 12.439     | 12.439     | 12.439     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041459   | 0.041459   | 0.041459   |   0.0 |  0.33
Output  | 8.1411e-05 | 8.1411e-05 | 8.1411e-05 |   0.0 |  0.00
Modify  | 0.14721    | 0.14721    | 0.14721    |   0.0 |  1.16
Other   |            | 0.0221     |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335990.0 ave      335990 max      335990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335990
Ave neighs/atom = 167.99500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 311.854755270606, Press = -11.3574355407995
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8395.8275   -8395.8275   -8478.2621   -8478.2621    319.03039    319.03039    23472.801    23472.801    570.28706    570.28706 
   12000   -8397.7848   -8397.7848   -8479.2816   -8479.2816    315.40125    315.40125    23505.091    23505.091   -1955.6929   -1955.6929 
Loop time of 12.8171 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.741 ns/day, 3.560 hours/ns, 78.020 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    | 12.602     | 12.602     | 12.602     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041877   | 0.041877   | 0.041877   |   0.0 |  0.33
Output  | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 |   0.0 |  0.00
Modify  | 0.15005    | 0.15005    | 0.15005    |   0.0 |  1.17
Other   |            | 0.02265    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335992.0 ave      335992 max      335992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335992
Ave neighs/atom = 167.99600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.211950482747, Press = -5.02879125531073
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8397.7848   -8397.7848   -8479.2816   -8479.2816    315.40125    315.40125    23505.091    23505.091   -1955.6929   -1955.6929 
   13000   -8394.2518   -8394.2518   -8476.1225   -8476.1225    316.84821    316.84821     23470.82     23470.82    1500.0997    1500.0997 
Loop time of 12.9407 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.677 ns/day, 3.595 hours/ns, 77.276 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    | 12.72      | 12.72      | 12.72      |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043075   | 0.043075   | 0.043075   |   0.0 |  0.33
Output  | 0.00010403 | 0.00010403 | 0.00010403 |   0.0 |  0.00
Modify  | 0.15448    | 0.15448    | 0.15448    |   0.0 |  1.19
Other   |            | 0.02333    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335978.0 ave      335978 max      335978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335978
Ave neighs/atom = 167.98900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.595701693071, Press = -1.54221365783762
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8394.2518   -8394.2518   -8476.1225   -8476.1225    316.84821    316.84821     23470.82     23470.82    1500.0997    1500.0997 
   14000    -8397.744    -8397.744   -8478.5397   -8478.5397    312.68764    312.68764    23462.536    23462.536    1784.7367    1784.7367 
Loop time of 12.9135 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.691 ns/day, 3.587 hours/ns, 77.439 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    | 12.694     | 12.694     | 12.694     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042741   | 0.042741   | 0.042741   |   0.0 |  0.33
Output  | 5.4465e-05 | 5.4465e-05 | 5.4465e-05 |   0.0 |  0.00
Modify  | 0.15373    | 0.15373    | 0.15373    |   0.0 |  1.19
Other   |            | 0.02279    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335960.0 ave      335960 max      335960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335960
Ave neighs/atom = 167.98000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.657571649268, Press = -1.90656398764443
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -8397.744    -8397.744   -8478.5397   -8478.5397    312.68764    312.68764    23462.536    23462.536    1784.7367    1784.7367 
   15000   -8401.5338   -8401.5338   -8480.1101   -8480.1101    304.09846    304.09846    23477.102    23477.102    230.14603    230.14603 
Loop time of 12.9701 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.661 ns/day, 3.603 hours/ns, 77.101 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    | 12.749     | 12.749     | 12.749     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043218   | 0.043218   | 0.043218   |   0.0 |  0.33
Output  | 7.8035e-05 | 7.8035e-05 | 7.8035e-05 |   0.0 |  0.00
Modify  | 0.15422    | 0.15422    | 0.15422    |   0.0 |  1.19
Other   |            | 0.02337    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335982.0 ave      335982 max      335982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335982
Ave neighs/atom = 167.99100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.635386370735, Press = -7.07521795076784
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8401.5338   -8401.5338   -8480.1101   -8480.1101    304.09846    304.09846    23477.102    23477.102    230.14603    230.14603 
   16000   -8396.6734   -8396.6734   -8478.9074   -8478.9074     318.2544     318.2544     23501.18     23501.18    -1879.371    -1879.371 
Loop time of 12.7336 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.785 ns/day, 3.537 hours/ns, 78.532 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    | 12.52      | 12.52      | 12.52      |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041887   | 0.041887   | 0.041887   |   0.0 |  0.33
Output  | 5.794e-05  | 5.794e-05  | 5.794e-05  |   0.0 |  0.00
Modify  | 0.14933    | 0.14933    | 0.14933    |   0.0 |  1.17
Other   |            | 0.02248    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335986.0 ave      335986 max      335986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335986
Ave neighs/atom = 167.99300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.460382958887, Press = -1.84916661653301
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8396.6734   -8396.6734   -8478.9074   -8478.9074     318.2544     318.2544     23501.18     23501.18    -1879.371    -1879.371 
   17000   -8401.4689   -8401.4689   -8479.5192   -8479.5192    302.06251    302.06251    23480.827    23480.827   -114.10049   -114.10049 
Loop time of 12.8688 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.714 ns/day, 3.575 hours/ns, 77.707 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    | 12.651     | 12.651     | 12.651     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042622   | 0.042622   | 0.042622   |   0.0 |  0.33
Output  | 5.4546e-05 | 5.4546e-05 | 5.4546e-05 |   0.0 |  0.00
Modify  | 0.15229    | 0.15229    | 0.15229    |   0.0 |  1.18
Other   |            | 0.02267    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335980.0 ave      335980 max      335980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335980
Ave neighs/atom = 167.99000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.30894883257, Press = -1.90302314643989
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8401.4689   -8401.4689   -8479.5192   -8479.5192    302.06251    302.06251    23480.827    23480.827   -114.10049   -114.10049 
   18000   -8399.0073   -8399.0073   -8479.8897   -8479.8897      313.023      313.023    23487.006    23487.006   -162.40179   -162.40179 
Loop time of 12.7471 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.778 ns/day, 3.541 hours/ns, 78.449 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.534     | 12.534     | 12.534     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042151   | 0.042151   | 0.042151   |   0.0 |  0.33
Output  | 7.4161e-05 | 7.4161e-05 | 7.4161e-05 |   0.0 |  0.00
Modify  | 0.14903    | 0.14903    | 0.14903    |   0.0 |  1.17
Other   |            | 0.0223     |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335988.0 ave      335988 max      335988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335988
Ave neighs/atom = 167.99400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.354467591545, Press = -3.62280712693992
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8399.0073   -8399.0073   -8479.8897   -8479.8897      313.023      313.023    23487.006    23487.006   -162.40179   -162.40179 
   19000   -8398.5486   -8398.5486   -8478.8397   -8478.8397    310.73489    310.73489     23499.92     23499.92    -1723.644    -1723.644 
Loop time of 12.9035 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.696 ns/day, 3.584 hours/ns, 77.498 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    | 12.683     | 12.683     | 12.683     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043077   | 0.043077   | 0.043077   |   0.0 |  0.33
Output  | 6.3042e-05 | 6.3042e-05 | 6.3042e-05 |   0.0 |  0.00
Modify  | 0.1534     | 0.1534     | 0.1534     |   0.0 |  1.19
Other   |            | 0.02377    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335966.0 ave      335966 max      335966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335966
Ave neighs/atom = 167.98300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.595765129927, Press = -1.74244556160447
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8398.5486   -8398.5486   -8478.8397   -8478.8397    310.73489    310.73489     23499.92     23499.92    -1723.644    -1723.644 
   20000   -8394.8693   -8394.8693   -8475.0216   -8475.0216    310.19797    310.19797    23461.676    23461.676    1467.3283    1467.3283 
Loop time of 12.7228 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.791 ns/day, 3.534 hours/ns, 78.599 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    | 12.509     | 12.509     | 12.509     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041958   | 0.041958   | 0.041958   |   0.0 |  0.33
Output  | 5.6941e-05 | 5.6941e-05 | 5.6941e-05 |   0.0 |  0.00
Modify  | 0.14909    | 0.14909    | 0.14909    |   0.0 |  1.17
Other   |            | 0.02253    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335966.0 ave      335966 max      335966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335966
Ave neighs/atom = 167.98300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.723568611744, Press = 0.540716360663269
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8394.8693   -8394.8693   -8475.0216   -8475.0216    310.19797    310.19797    23461.676    23461.676    1467.3283    1467.3283 
   21000   -8398.5821   -8398.5821    -8480.219    -8480.219     315.9436     315.9436     23478.94     23478.94    618.00777    618.00777 
Loop time of 12.7255 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.790 ns/day, 3.535 hours/ns, 78.582 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    | 12.511     | 12.511     | 12.511     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042725   | 0.042725   | 0.042725   |   0.0 |  0.34
Output  | 5.7868e-05 | 5.7868e-05 | 5.7868e-05 |   0.0 |  0.00
Modify  | 0.14925    | 0.14925    | 0.14925    |   0.0 |  1.17
Other   |            | 0.02259    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335974.0 ave      335974 max      335974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335974
Ave neighs/atom = 167.98700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.715653652475, Press = -9.07536409388378
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8398.5821   -8398.5821    -8480.219    -8480.219     315.9436     315.9436     23478.94     23478.94    618.00777    618.00777 
   22000   -8396.2577   -8396.2577   -8477.6503   -8477.6503    314.99774    314.99774    23488.063    23488.063     -291.712     -291.712 
Loop time of 12.7753 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.763 ns/day, 3.549 hours/ns, 78.276 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    | 12.562     | 12.562     | 12.562     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041807   | 0.041807   | 0.041807   |   0.0 |  0.33
Output  | 5.8819e-05 | 5.8819e-05 | 5.8819e-05 |   0.0 |  0.00
Modify  | 0.14913    | 0.14913    | 0.14913    |   0.0 |  1.17
Other   |            | 0.02225    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335990.0 ave      335990 max      335990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335990
Ave neighs/atom = 167.99500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.729694283345, Press = -1.54291050883027
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8396.2577   -8396.2577   -8477.6503   -8477.6503    314.99774    314.99774    23488.063    23488.063     -291.712     -291.712 
   23000   -8398.8137   -8398.8137   -8478.9215   -8478.9215    310.02564    310.02564     23464.17     23464.17    1619.4809    1619.4809 
Loop time of 12.9359 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.679 ns/day, 3.593 hours/ns, 77.304 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    | 12.714     | 12.714     | 12.714     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043914   | 0.043914   | 0.043914   |   0.0 |  0.34
Output  | 8.9742e-05 | 8.9742e-05 | 8.9742e-05 |   0.0 |  0.00
Modify  | 0.15404    | 0.15404    | 0.15404    |   0.0 |  1.19
Other   |            | 0.02419    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335988.0 ave      335988 max      335988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335988
Ave neighs/atom = 167.99400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.584383307701, Press = -3.55813796562295
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8398.8137   -8398.8137   -8478.9215   -8478.9215    310.02564    310.02564     23464.17     23464.17    1619.4809    1619.4809 
   24000   -8397.2564   -8397.2564    -8478.879    -8478.879    315.88779    315.88779    23473.192    23473.192    1120.6672    1120.6672 
Loop time of 12.9571 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.668 ns/day, 3.599 hours/ns, 77.178 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.736     | 12.736     | 12.736     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043362   | 0.043362   | 0.043362   |   0.0 |  0.33
Output  | 5.7589e-05 | 5.7589e-05 | 5.7589e-05 |   0.0 |  0.00
Modify  | 0.1539     | 0.1539     | 0.1539     |   0.0 |  1.19
Other   |            | 0.02338    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335988.0 ave      335988 max      335988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335988
Ave neighs/atom = 167.99400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.584369437196, Press = -5.64948820485049
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8397.2564   -8397.2564    -8478.879    -8478.879    315.88779    315.88779    23473.192    23473.192    1120.6672    1120.6672 
   25000   -8400.5027   -8400.5027    -8478.834    -8478.834    303.15028    303.15028    23503.844    23503.844    -1881.475    -1881.475 
Loop time of 12.9013 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.697 ns/day, 3.584 hours/ns, 77.512 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.683     | 12.683     | 12.683     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042615   | 0.042615   | 0.042615   |   0.0 |  0.33
Output  | 5.4223e-05 | 5.4223e-05 | 5.4223e-05 |   0.0 |  0.00
Modify  | 0.15308    | 0.15308    | 0.15308    |   0.0 |  1.19
Other   |            | 0.02298    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335976.0 ave      335976 max      335976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335976
Ave neighs/atom = 167.98800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.437411661127, Press = -4.13864826919577
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8400.5027   -8400.5027    -8478.834    -8478.834    303.15028    303.15028    23503.844    23503.844    -1881.475    -1881.475 
   26000   -8394.4435   -8394.4435   -8477.7916   -8477.7916    322.56564    322.56564    23487.594    23487.594   -311.79274   -311.79274 
Loop time of 12.8651 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.716 ns/day, 3.574 hours/ns, 77.730 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    | 12.647     | 12.647     | 12.647     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042578   | 0.042578   | 0.042578   |   0.0 |  0.33
Output  | 5.323e-05  | 5.323e-05  | 5.323e-05  |   0.0 |  0.00
Modify  | 0.15243    | 0.15243    | 0.15243    |   0.0 |  1.18
Other   |            | 0.02321    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335984.0 ave      335984 max      335984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335984
Ave neighs/atom = 167.99200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.434499594726, Press = -1.01635544059765
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8394.4435   -8394.4435   -8477.7916   -8477.7916    322.56564    322.56564    23487.594    23487.594   -311.79274   -311.79274 
   27000    -8397.444    -8397.444   -8478.3917   -8478.3917    313.27618    313.27618     23473.82     23473.82    1431.8647    1431.8647 
Loop time of 12.6645 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.822 ns/day, 3.518 hours/ns, 78.961 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    | 12.456     | 12.456     | 12.456     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041076   | 0.041076   | 0.041076   |   0.0 |  0.32
Output  | 5.3264e-05 | 5.3264e-05 | 5.3264e-05 |   0.0 |  0.00
Modify  | 0.14545    | 0.14545    | 0.14545    |   0.0 |  1.15
Other   |            | 0.02182    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335980.0 ave      335980 max      335980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335980
Ave neighs/atom = 167.99000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.410320797293, Press = -1.36725260128579
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    -8397.444    -8397.444   -8478.3917   -8478.3917    313.27618    313.27618     23473.82     23473.82    1431.8647    1431.8647 
   28000   -8400.1992   -8400.1992   -8481.0524   -8481.0524    312.91038    312.91038    23481.059    23481.059    441.49273    441.49273 
Loop time of 12.6007 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.857 ns/day, 3.500 hours/ns, 79.361 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    | 12.395     | 12.395     | 12.395     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0408     | 0.0408     | 0.0408     |   0.0 |  0.32
Output  | 8.932e-05  | 8.932e-05  | 8.932e-05  |   0.0 |  0.00
Modify  | 0.1432     | 0.1432     | 0.1432     |   0.0 |  1.14
Other   |            | 0.02144    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335980.0 ave      335980 max      335980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335980
Ave neighs/atom = 167.99000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.382433880191, Press = -3.52012997817255
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8400.1992   -8400.1992   -8481.0524   -8481.0524    312.91038    312.91038    23481.059    23481.059    441.49273    441.49273 
   29000   -8395.8263   -8395.8263   -8477.2086   -8477.2086    314.95785    314.95785    23496.594    23496.594   -1770.6203   -1770.6203 
Loop time of 12.5839 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.866 ns/day, 3.496 hours/ns, 79.467 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    | 12.378     | 12.378     | 12.378     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040847   | 0.040847   | 0.040847   |   0.0 |  0.32
Output  | 5.4662e-05 | 5.4662e-05 | 5.4662e-05 |   0.0 |  0.00
Modify  | 0.14319    | 0.14319    | 0.14319    |   0.0 |  1.14
Other   |            | 0.02139    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335984.0 ave      335984 max      335984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335984
Ave neighs/atom = 167.99200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.294878062997, Press = 0.881531164357455
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8395.8263   -8395.8263   -8477.2086   -8477.2086    314.95785    314.95785    23496.594    23496.594   -1770.6203   -1770.6203 
   30000   -8399.4755   -8399.4755   -8477.8744   -8477.8744    303.41158    303.41158    23480.763    23480.763   -330.68921   -330.68921 
Loop time of 12.5577 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.880 ns/day, 3.488 hours/ns, 79.633 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    | 12.352     | 12.352     | 12.352     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040714   | 0.040714   | 0.040714   |   0.0 |  0.32
Output  | 5.4402e-05 | 5.4402e-05 | 5.4402e-05 |   0.0 |  0.00
Modify  | 0.14318    | 0.14318    | 0.14318    |   0.0 |  1.14
Other   |            | 0.02134    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335972.0 ave      335972 max      335972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335972
Ave neighs/atom = 167.98600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.30009066524, Press = -1.20981238629715
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8399.4755   -8399.4755   -8477.8744   -8477.8744    303.41158    303.41158    23480.763    23480.763   -330.68921   -330.68921 
   31000   -8393.1403   -8393.1403   -8476.2678   -8476.2678    321.71196    321.71196    23428.378    23428.378    4921.2183    4921.2183 
Loop time of 12.4673 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.930 ns/day, 3.463 hours/ns, 80.210 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    | 12.265     | 12.265     | 12.265     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040321   | 0.040321   | 0.040321   |   0.0 |  0.32
Output  | 5.3814e-05 | 5.3814e-05 | 5.3814e-05 |   0.0 |  0.00
Modify  | 0.14084    | 0.14084    | 0.14084    |   0.0 |  1.13
Other   |            | 0.02098    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335988.0 ave      335988 max      335988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335988
Ave neighs/atom = 167.99400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.412696304117, Press = -1.87062757477774
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -8393.1403   -8393.1403   -8476.2678   -8476.2678    321.71196    321.71196    23428.378    23428.378    4921.2183    4921.2183 
   32000   -8397.5077   -8397.5077   -8477.9667   -8477.9667    311.38451    311.38451    23474.345    23474.345    741.92567    741.92567 
Loop time of 12.5062 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.909 ns/day, 3.474 hours/ns, 79.961 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    | 12.303     | 12.303     | 12.303     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040497   | 0.040497   | 0.040497   |   0.0 |  0.32
Output  | 5.454e-05  | 5.454e-05  | 5.454e-05  |   0.0 |  0.00
Modify  | 0.14192    | 0.14192    | 0.14192    |   0.0 |  1.13
Other   |            | 0.02118    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335980.0 ave      335980 max      335980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335980
Ave neighs/atom = 167.99000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.484371538037, Press = -2.58652105317859
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -8397.5077   -8397.5077   -8477.9667   -8477.9667    311.38451    311.38451    23474.345    23474.345    741.92567    741.92567 
   33000   -8400.1404   -8400.1404   -8479.3978   -8479.3978    306.73427    306.73427    23485.171    23485.171   -1215.7072   -1215.7072 
Loop time of 12.4685 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.929 ns/day, 3.463 hours/ns, 80.202 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    | 12.267     | 12.267     | 12.267     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040369   | 0.040369   | 0.040369   |   0.0 |  0.32
Output  | 8.1809e-05 | 8.1809e-05 | 8.1809e-05 |   0.0 |  0.00
Modify  | 0.14042    | 0.14042    | 0.14042    |   0.0 |  1.13
Other   |            | 0.02099    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335982.0 ave      335982 max      335982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335982
Ave neighs/atom = 167.99100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.52534700522, Press = -2.23426300083872
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -8400.1404   -8400.1404   -8479.3978   -8479.3978    306.73427    306.73427    23485.171    23485.171   -1215.7072   -1215.7072 
   34000   -8395.1391   -8395.1391   -8476.7604   -8476.7604    315.88294    315.88294    23472.944    23472.944    536.67108    536.67108 
Loop time of 12.6231 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.845 ns/day, 3.506 hours/ns, 79.220 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    | 12.416     | 12.416     | 12.416     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040918   | 0.040918   | 0.040918   |   0.0 |  0.32
Output  | 5.8658e-05 | 5.8658e-05 | 5.8658e-05 |   0.0 |  0.00
Modify  | 0.14474    | 0.14474    | 0.14474    |   0.0 |  1.15
Other   |            | 0.02176    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335980.0 ave      335980 max      335980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335980
Ave neighs/atom = 167.99000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.57366767557, Press = -0.28212665020445
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -8395.1391   -8395.1391   -8476.7604   -8476.7604    315.88294    315.88294    23472.944    23472.944    536.67108    536.67108 
   35000   -8394.0645   -8394.0645   -8477.0584   -8477.0584    321.19488    321.19488    23460.416    23460.416    2111.8311    2111.8311 
Loop time of 12.5474 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.886 ns/day, 3.485 hours/ns, 79.698 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    | 12.342     | 12.342     | 12.342     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04073    | 0.04073    | 0.04073    |   0.0 |  0.32
Output  | 5.4397e-05 | 5.4397e-05 | 5.4397e-05 |   0.0 |  0.00
Modify  | 0.14288    | 0.14288    | 0.14288    |   0.0 |  1.14
Other   |            | 0.02127    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335984.0 ave      335984 max      335984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335984
Ave neighs/atom = 167.99200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.582225995378, Press = -3.50286289608252
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -8394.0645   -8394.0645   -8477.0584   -8477.0584    321.19488    321.19488    23460.416    23460.416    2111.8311    2111.8311 
   36000   -8397.8766   -8397.8766   -8476.4482   -8476.4482    304.08011    304.08011    23497.272    23497.272    -1356.252    -1356.252 
Loop time of 12.5308 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.895 ns/day, 3.481 hours/ns, 79.803 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    | 12.327     | 12.327     | 12.327     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040547   | 0.040547   | 0.040547   |   0.0 |  0.32
Output  | 5.7985e-05 | 5.7985e-05 | 5.7985e-05 |   0.0 |  0.00
Modify  | 0.14244    | 0.14244    | 0.14244    |   0.0 |  1.14
Other   |            | 0.02117    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335988.0 ave      335988 max      335988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335988
Ave neighs/atom = 167.99400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.674774250663, Press = -2.78104164675143
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -8397.8766   -8397.8766   -8476.4482   -8476.4482    304.08011    304.08011    23497.272    23497.272    -1356.252    -1356.252 
   37000   -8389.7245   -8389.7245   -8473.4143   -8473.4143    323.88854    323.88854     23504.71     23504.71   -2056.3007   -2056.3007 
Loop time of 12.4829 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.921 ns/day, 3.467 hours/ns, 80.110 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    | 12.281     | 12.281     | 12.281     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040106   | 0.040106   | 0.040106   |   0.0 |  0.32
Output  | 0.00060572 | 0.00060572 | 0.00060572 |   0.0 |  0.00
Modify  | 0.14055    | 0.14055    | 0.14055    |   0.0 |  1.13
Other   |            | 0.02094    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335960.0 ave      335960 max      335960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335960
Ave neighs/atom = 167.98000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.769651053804, Press = -0.0157669427762012
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -8389.7245   -8389.7245   -8473.4143   -8473.4143    323.88854    323.88854     23504.71     23504.71   -2056.3007   -2056.3007 
   38000   -8398.1263   -8398.1263   -8476.8543   -8476.8543    304.68553    304.68553    23470.686    23470.686    1168.2966    1168.2966 
Loop time of 12.4925 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.916 ns/day, 3.470 hours/ns, 80.048 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    | 12.29      | 12.29      | 12.29      |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040296   | 0.040296   | 0.040296   |   0.0 |  0.32
Output  | 5.434e-05  | 5.434e-05  | 5.434e-05  |   0.0 |  0.00
Modify  | 0.14115    | 0.14115    | 0.14115    |   0.0 |  1.13
Other   |            | 0.02116    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335990.0 ave      335990 max      335990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335990
Ave neighs/atom = 167.99500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.836608433321, Press = -0.420773976499401
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -8398.1263   -8398.1263   -8476.8543   -8476.8543    304.68553    304.68553    23470.686    23470.686    1168.2966    1168.2966 
   39000   -8395.4943   -8395.4943   -8477.8465   -8477.8465    318.71141    318.71141    23476.346    23476.346    149.85275    149.85275 
Loop time of 12.5893 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.863 ns/day, 3.497 hours/ns, 79.433 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    | 12.383     | 12.383     | 12.383     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040845   | 0.040845   | 0.040845   |   0.0 |  0.32
Output  | 5.4631e-05 | 5.4631e-05 | 5.4631e-05 |   0.0 |  0.00
Modify  | 0.14344    | 0.14344    | 0.14344    |   0.0 |  1.14
Other   |            | 0.02185    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335966.0 ave      335966 max      335966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335966
Ave neighs/atom = 167.98300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.880823753256, Press = 0.997995572865638
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -8395.4943   -8395.4943   -8477.8465   -8477.8465    318.71141    318.71141    23476.346    23476.346    149.85275    149.85275 
   40000   -8394.1284   -8394.1284   -8477.3847   -8477.3847    322.21052    322.21052    23417.858    23417.858     5782.559     5782.559 
Loop time of 12.5122 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.905 ns/day, 3.476 hours/ns, 79.922 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    | 12.309     | 12.309     | 12.309     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040391   | 0.040391   | 0.040391   |   0.0 |  0.32
Output  | 5.4812e-05 | 5.4812e-05 | 5.4812e-05 |   0.0 |  0.00
Modify  | 0.14177    | 0.14177    | 0.14177    |   0.0 |  1.13
Other   |            | 0.02124    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335982.0 ave      335982 max      335982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335982
Ave neighs/atom = 167.99100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.837723835382, Press = -2.46188302024323
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -8394.1284   -8394.1284   -8477.3847   -8477.3847    322.21052    322.21052    23417.858    23417.858     5782.559     5782.559 
   41000   -8398.0377   -8398.0377   -8478.0459   -8478.0459    309.63991    309.63991    23500.992    23500.992    -1796.489    -1796.489 
Loop time of 12.6321 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.840 ns/day, 3.509 hours/ns, 79.163 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    | 12.424     | 12.424     | 12.424     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041105   | 0.041105   | 0.041105   |   0.0 |  0.33
Output  | 5.4562e-05 | 5.4562e-05 | 5.4562e-05 |   0.0 |  0.00
Modify  | 0.14486    | 0.14486    | 0.14486    |   0.0 |  1.15
Other   |            | 0.02158    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335990.0 ave      335990 max      335990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335990
Ave neighs/atom = 167.99500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.894469153277, Press = -3.55590852238973
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -8398.0377   -8398.0377   -8478.0459   -8478.0459    309.63991    309.63991    23500.992    23500.992    -1796.489    -1796.489 
   42000   -8395.6508   -8395.6508   -8474.3494   -8474.3494    304.57169    304.57169    23499.509    23499.509   -1834.4335   -1834.4335 
Loop time of 12.4242 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.954 ns/day, 3.451 hours/ns, 80.488 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    | 12.225     | 12.225     | 12.225     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040059   | 0.040059   | 0.040059   |   0.0 |  0.32
Output  | 7.969e-05  | 7.969e-05  | 7.969e-05  |   0.0 |  0.00
Modify  | 0.13864    | 0.13864    | 0.13864    |   0.0 |  1.12
Other   |            | 0.02087    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335960.0 ave      335960 max      335960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335960
Ave neighs/atom = 167.98000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.982306920619, Press = -0.746103614636648
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -8395.6508   -8395.6508   -8474.3494   -8474.3494    304.57169    304.57169    23499.509    23499.509   -1834.4335   -1834.4335 
   43000   -8394.8421   -8394.8421   -8476.2144   -8476.2144    314.91909    314.91909     23477.73     23477.73    463.82874    463.82874 
Loop time of 12.414 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.960 ns/day, 3.448 hours/ns, 80.555 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.215     | 12.215     | 12.215     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039948   | 0.039948   | 0.039948   |   0.0 |  0.32
Output  | 5.7749e-05 | 5.7749e-05 | 5.7749e-05 |   0.0 |  0.00
Modify  | 0.13856    | 0.13856    | 0.13856    |   0.0 |  1.12
Other   |            | 0.02078    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335972.0 ave      335972 max      335972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335972
Ave neighs/atom = 167.98600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.999061490781, Press = 0.379977899512893
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -8394.8421   -8394.8421   -8476.2144   -8476.2144    314.91909    314.91909     23477.73     23477.73    463.82874    463.82874 
   44000    -8398.601    -8398.601   -8478.6226   -8478.6226    309.69156    309.69156    23479.486    23479.486   -148.29062   -148.29062 
Loop time of 12.4221 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.955 ns/day, 3.451 hours/ns, 80.502 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    | 12.223     | 12.223     | 12.223     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039989   | 0.039989   | 0.039989   |   0.0 |  0.32
Output  | 5.3855e-05 | 5.3855e-05 | 5.3855e-05 |   0.0 |  0.00
Modify  | 0.13863    | 0.13863    | 0.13863    |   0.0 |  1.12
Other   |            | 0.0208     |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335980.0 ave      335980 max      335980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335980
Ave neighs/atom = 167.99000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.987123961687, Press = -1.22749807216606
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000    -8398.601    -8398.601   -8478.6226   -8478.6226    309.69156    309.69156    23479.486    23479.486   -148.29062   -148.29062 
   45000   -8396.8165   -8396.8165   -8479.8887   -8479.8887    321.49807    321.49807    23490.545    23490.545    -740.1151    -740.1151 
Loop time of 12.4134 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.960 ns/day, 3.448 hours/ns, 80.558 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    | 12.213     | 12.213     | 12.213     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03997    | 0.03997    | 0.03997    |   0.0 |  0.32
Output  | 5.4661e-05 | 5.4661e-05 | 5.4661e-05 |   0.0 |  0.00
Modify  | 0.13894    | 0.13894    | 0.13894    |   0.0 |  1.12
Other   |            | 0.02098    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335974.0 ave      335974 max      335974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335974
Ave neighs/atom = 167.98700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.952008134835, Press = -1.44181868869954
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -8396.8165   -8396.8165   -8479.8887   -8479.8887    321.49807    321.49807    23490.545    23490.545    -740.1151    -740.1151 
   46000   -8397.5549   -8397.5549   -8476.4679   -8476.4679    305.40157    305.40157    23512.809    23512.809   -2998.6626   -2998.6626 
Loop time of 12.4228 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.955 ns/day, 3.451 hours/ns, 80.497 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.223     | 12.223     | 12.223     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04014    | 0.04014    | 0.04014    |   0.0 |  0.32
Output  | 5.4003e-05 | 5.4003e-05 | 5.4003e-05 |   0.0 |  0.00
Modify  | 0.13863    | 0.13863    | 0.13863    |   0.0 |  1.12
Other   |            | 0.02076    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335978.0 ave      335978 max      335978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335978
Ave neighs/atom = 167.98900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.948186864866, Press = -0.312718209926947
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -8397.5549   -8397.5549   -8476.4679   -8476.4679    305.40157    305.40157    23512.809    23512.809   -2998.6626   -2998.6626 
   47000   -8394.1955   -8394.1955   -8475.4083   -8475.4083    314.30192    314.30192    23467.392    23467.392    1637.4679    1637.4679 
Loop time of 12.4315 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.950 ns/day, 3.453 hours/ns, 80.441 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    | 12.232     | 12.232     | 12.232     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040005   | 0.040005   | 0.040005   |   0.0 |  0.32
Output  | 7.9711e-05 | 7.9711e-05 | 7.9711e-05 |   0.0 |  0.00
Modify  | 0.13888    | 0.13888    | 0.13888    |   0.0 |  1.12
Other   |            | 0.02087    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335984.0 ave      335984 max      335984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335984
Ave neighs/atom = 167.99200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 313.023776047069, Press = 0.360566438463437
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -8394.1955   -8394.1955   -8475.4083   -8475.4083    314.30192    314.30192    23467.392    23467.392    1637.4679    1637.4679 
   48000    -8397.771    -8397.771    -8478.763    -8478.763    313.44733    313.44733    23436.017    23436.017     5223.835     5223.835 
Loop time of 12.3898 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.973 ns/day, 3.442 hours/ns, 80.712 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    | 12.191     | 12.191     | 12.191     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039771   | 0.039771   | 0.039771   |   0.0 |  0.32
Output  | 5.5257e-05 | 5.5257e-05 | 5.5257e-05 |   0.0 |  0.00
Modify  | 0.13816    | 0.13816    | 0.13816    |   0.0 |  1.12
Other   |            | 0.02081    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335972.0 ave      335972 max      335972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335972
Ave neighs/atom = 167.98600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 313.045806686169, Press = -0.436369801684256
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000    -8397.771    -8397.771    -8478.763    -8478.763    313.44733    313.44733    23436.017    23436.017     5223.835     5223.835 
   49000   -8395.5022   -8395.5022   -8475.6554   -8475.6554    310.20124    310.20124    23479.644    23479.644    9.2793419    9.2793419 
Loop time of 12.4481 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.941 ns/day, 3.458 hours/ns, 80.334 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    | 12.247     | 12.247     | 12.247     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040114   | 0.040114   | 0.040114   |   0.0 |  0.32
Output  | 5.3152e-05 | 5.3152e-05 | 5.3152e-05 |   0.0 |  0.00
Modify  | 0.13978    | 0.13978    | 0.13978    |   0.0 |  1.12
Other   |            | 0.02095    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335976.0 ave      335976 max      335976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335976
Ave neighs/atom = 167.98800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 313.086662741216, Press = -2.94458509402216
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -8395.5022   -8395.5022   -8475.6554   -8475.6554    310.20124    310.20124    23479.644    23479.644    9.2793419    9.2793419 
   50000   -8396.0721   -8396.0721   -8478.2685   -8478.2685    318.10863    318.10863    23526.954    23526.954   -4174.7486   -4174.7486 
Loop time of 12.445 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.943 ns/day, 3.457 hours/ns, 80.354 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    | 12.245     | 12.245     | 12.245     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04006    | 0.04006    | 0.04006    |   0.0 |  0.32
Output  | 5.415e-05  | 5.415e-05  | 5.415e-05  |   0.0 |  0.00
Modify  | 0.1389     | 0.1389     | 0.1389     |   0.0 |  1.12
Other   |            | 0.02089    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335974.0 ave      335974 max      335974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335974
Ave neighs/atom = 167.98700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 313.108882678762, Press = -2.0092753144357
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   50000   -8396.0721   -8396.0721   -8478.2685   -8478.2685    318.10863    318.10863    23526.954    23526.954   -4174.7486   -4174.7486 
   51000   -8398.7146   -8398.7146   -8478.9486   -8478.9486      310.514      310.514     23490.68     23490.68   -718.18465   -718.18465 
Loop time of 12.4172 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.958 ns/day, 3.449 hours/ns, 80.533 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    | 12.218     | 12.218     | 12.218     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039796   | 0.039796   | 0.039796   |   0.0 |  0.32
Output  | 5.4005e-05 | 5.4005e-05 | 5.4005e-05 |   0.0 |  0.00
Modify  | 0.13858    | 0.13858    | 0.13858    |   0.0 |  1.12
Other   |            | 0.02087    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335976.0 ave      335976 max      335976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335976
Ave neighs/atom = 167.98800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 313.178039982859, Press = 1.09222367442791
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   51000   -8398.7146   -8398.7146   -8478.9486   -8478.9486      310.514      310.514     23490.68     23490.68   -718.18465   -718.18465 
   52000   -8396.6437   -8396.6437   -8477.4957   -8477.4957    312.90565    312.90565    23444.524    23444.524    3868.9054    3868.9054 
Loop time of 12.4679 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.930 ns/day, 3.463 hours/ns, 80.206 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    | 12.265     | 12.265     | 12.265     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040321   | 0.040321   | 0.040321   |   0.0 |  0.32
Output  | 8.1395e-05 | 8.1395e-05 | 8.1395e-05 |   0.0 |  0.00
Modify  | 0.14109    | 0.14109    | 0.14109    |   0.0 |  1.13
Other   |            | 0.02134    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335978.0 ave      335978 max      335978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335978
Ave neighs/atom = 167.98900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 313.168982731935, Press = -0.446949604007773
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   52000   -8396.6437   -8396.6437   -8477.4957   -8477.4957    312.90565    312.90565    23444.524    23444.524    3868.9054    3868.9054 
   53000    -8400.141    -8400.141   -8479.4117   -8479.4117    306.78577    306.78577    23479.262    23479.262   -281.32033   -281.32033 
Loop time of 12.3953 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.970 ns/day, 3.443 hours/ns, 80.676 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    | 12.196     | 12.196     | 12.196     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03977    | 0.03977    | 0.03977    |   0.0 |  0.32
Output  | 5.4168e-05 | 5.4168e-05 | 5.4168e-05 |   0.0 |  0.00
Modify  | 0.13845    | 0.13845    | 0.13845    |   0.0 |  1.12
Other   |            | 0.02086    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335984.0 ave      335984 max      335984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335984
Ave neighs/atom = 167.99200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 313.115639842426, Press = -1.60866890383425
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   53000    -8400.141    -8400.141   -8479.4117   -8479.4117    306.78577    306.78577    23479.262    23479.262   -281.32033   -281.32033 
   54000   -8395.1417   -8395.1417   -8477.0329   -8477.0329    316.92717    316.92717     23508.64     23508.64   -2810.9086   -2810.9086 
Loop time of 12.4363 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.947 ns/day, 3.455 hours/ns, 80.410 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    | 12.236     | 12.236     | 12.236     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040038   | 0.040038   | 0.040038   |   0.0 |  0.32
Output  | 5.7999e-05 | 5.7999e-05 | 5.7999e-05 |   0.0 |  0.00
Modify  | 0.13884    | 0.13884    | 0.13884    |   0.0 |  1.12
Other   |            | 0.0209     |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335976.0 ave      335976 max      335976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335976
Ave neighs/atom = 167.98800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 313.140361362088, Press = -0.502893994677213
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   54000   -8395.1417   -8395.1417   -8477.0329   -8477.0329    316.92717    316.92717     23508.64     23508.64   -2810.9086   -2810.9086 
   55000   -8399.3195   -8399.3195   -8478.3608   -8478.3608    305.89825    305.89825     23472.76     23472.76    672.35311    672.35311 
Loop time of 12.4367 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.947 ns/day, 3.455 hours/ns, 80.407 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    | 12.237     | 12.237     | 12.237     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039919   | 0.039919   | 0.039919   |   0.0 |  0.32
Output  | 5.3996e-05 | 5.3996e-05 | 5.3996e-05 |   0.0 |  0.00
Modify  | 0.13886    | 0.13886    | 0.13886    |   0.0 |  1.12
Other   |            | 0.02085    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335970.0 ave      335970 max      335970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335970
Ave neighs/atom = 167.98500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 313.165781462991, Press = -0.467395158159312
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   55000   -8399.3195   -8399.3195   -8478.3608   -8478.3608    305.89825    305.89825     23472.76     23472.76    672.35311    672.35311 
   56000   -8394.4039   -8394.4039   -8475.4055   -8475.4055    313.48478    313.48478    23441.534    23441.534    3142.2818    3142.2818 
Loop time of 12.4265 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.953 ns/day, 3.452 hours/ns, 80.473 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    | 12.226     | 12.226     | 12.226     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040139   | 0.040139   | 0.040139   |   0.0 |  0.32
Output  | 5.4196e-05 | 5.4196e-05 | 5.4196e-05 |   0.0 |  0.00
Modify  | 0.13915    | 0.13915    | 0.13915    |   0.0 |  1.12
Other   |            | 0.02093    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335978.0 ave      335978 max      335978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335978
Ave neighs/atom = 167.98900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 313.202227020672, Press = -1.5331436346403
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   56000   -8394.4039   -8394.4039   -8475.4055   -8475.4055    313.48478    313.48478    23441.534    23441.534    3142.2818    3142.2818 
   57000   -8397.6297   -8397.6297   -8479.7457   -8479.7457    317.79753    317.79753    23524.203    23524.203   -4142.4342   -4142.4342 
Loop time of 12.4162 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.959 ns/day, 3.449 hours/ns, 80.540 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    | 12.217     | 12.217     | 12.217     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039938   | 0.039938   | 0.039938   |   0.0 |  0.32
Output  | 8.0048e-05 | 8.0048e-05 | 8.0048e-05 |   0.0 |  0.00
Modify  | 0.13839    | 0.13839    | 0.13839    |   0.0 |  1.11
Other   |            | 0.02077    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335976.0 ave      335976 max      335976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335976
Ave neighs/atom = 167.98800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 313.185727419314, Press = -1.16841671158906
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   57000   -8397.6297   -8397.6297   -8479.7457   -8479.7457    317.79753    317.79753    23524.203    23524.203   -4142.4342   -4142.4342 
   58000   -8395.1619   -8395.1619   -8477.9109   -8477.9109    320.24738    320.24738    23500.701    23500.701   -2212.0332   -2212.0332 
Loop time of 12.4263 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.953 ns/day, 3.452 hours/ns, 80.475 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    | 12.227     | 12.227     | 12.227     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040024   | 0.040024   | 0.040024   |   0.0 |  0.32
Output  | 5.4239e-05 | 5.4239e-05 | 5.4239e-05 |   0.0 |  0.00
Modify  | 0.13881    | 0.13881    | 0.13881    |   0.0 |  1.12
Other   |            | 0.02082    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335974.0 ave      335974 max      335974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335974
Ave neighs/atom = 167.98700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 313.137892994233, Press = 0.339203640995426
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   58000   -8395.1619   -8395.1619   -8477.9109   -8477.9109    320.24738    320.24738    23500.701    23500.701   -2212.0332   -2212.0332 
   59000   -8400.4445   -8400.4445   -8478.8588   -8478.8588    303.47165    303.47165     23473.32     23473.32    481.62028    481.62028 
Loop time of 12.4156 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.959 ns/day, 3.449 hours/ns, 80.544 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    | 12.216     | 12.216     | 12.216     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039937   | 0.039937   | 0.039937   |   0.0 |  0.32
Output  | 5.3776e-05 | 5.3776e-05 | 5.3776e-05 |   0.0 |  0.00
Modify  | 0.13904    | 0.13904    | 0.13904    |   0.0 |  1.12
Other   |            | 0.02079    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335980.0 ave      335980 max      335980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335980
Ave neighs/atom = 167.99000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 313.106295122881, Press = -0.718986864641429
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   59000   -8400.4445   -8400.4445   -8478.8588   -8478.8588    303.47165    303.47165     23473.32     23473.32    481.62028    481.62028 
   60000   -8395.7231   -8395.7231   -8480.6383   -8480.6383    328.63066    328.63066    23482.602    23482.602    161.84588    161.84588 
Loop time of 12.414 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.960 ns/day, 3.448 hours/ns, 80.554 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    | 12.215     | 12.215     | 12.215     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040004   | 0.040004   | 0.040004   |   0.0 |  0.32
Output  | 5.629e-05  | 5.629e-05  | 5.629e-05  |   0.0 |  0.00
Modify  | 0.13828    | 0.13828    | 0.13828    |   0.0 |  1.11
Other   |            | 0.02071    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335988.0 ave      335988 max      335988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335988
Ave neighs/atom = 167.99400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 313.071729534318, Press = -0.580473931204797
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   60000   -8395.7231   -8395.7231   -8480.6383   -8480.6383    328.63066    328.63066    23482.602    23482.602    161.84588    161.84588 
   61000   -8398.6757   -8398.6757   -8479.1008   -8479.1008    311.25336    311.25336    23497.732    23497.732   -1908.2028   -1908.2028 
Loop time of 12.4335 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.949 ns/day, 3.454 hours/ns, 80.428 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.233     | 12.233     | 12.233     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040032   | 0.040032   | 0.040032   |   0.0 |  0.32
Output  | 9.5771e-05 | 9.5771e-05 | 9.5771e-05 |   0.0 |  0.00
Modify  | 0.13924    | 0.13924    | 0.13924    |   0.0 |  1.12
Other   |            | 0.02088    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335986.0 ave      335986 max      335986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335986
Ave neighs/atom = 167.99300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 313.05422848386, Press = -1.13194644791511
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   61000   -8398.6757   -8398.6757   -8479.1008   -8479.1008    311.25336    311.25336    23497.732    23497.732   -1908.2028   -1908.2028 
   62000   -8395.7797   -8395.7797   -8478.3536   -8478.3536     319.5697     319.5697    23493.716    23493.716   -1395.1944   -1395.1944 
Loop time of 12.3962 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.970 ns/day, 3.443 hours/ns, 80.670 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    | 12.197     | 12.197     | 12.197     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039999   | 0.039999   | 0.039999   |   0.0 |  0.32
Output  | 5.4287e-05 | 5.4287e-05 | 5.4287e-05 |   0.0 |  0.00
Modify  | 0.13819    | 0.13819    | 0.13819    |   0.0 |  1.11
Other   |            | 0.0207     |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      335984.0 ave      335984 max      335984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335984
Ave neighs/atom = 167.99200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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
23481.5523481423

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0