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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.159998923540115*${_u_distance}
variable latticeconst_converted equal 3.159998923540115*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.15999892354011
Lattice spacing in x,y,z = 3.1599989 3.1599989 3.1599989
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 (31.599989 31.599989 31.599989)
  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 (31.599989 31.599989 31.599989)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 183.84*${_u_mass}
variable mass_converted equal 183.84*1

kim_interactions W

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

kim interactions W
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_Olsson_2009_W__MO_670013535154_000
pair_coeff * * W
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 183.84

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31554.4637527174    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31554.4637527174/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31554.4637527174/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31554.4637527174/(1*1*${_u_distance})
variable      V0_metal equal 31554.4637527174/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31554.4637527174*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31554.4637527174 Angstroms^3

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

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_670013535154_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17713.927   -17713.927    -17800.01    -17800.01       333.15       333.15    31554.464    31554.464    2913.9383    2913.9383 
    1000   -17623.067   -17623.067   -17708.383   -17708.383    330.18102    330.18102    31820.256    31820.256   -1135.1581   -1135.1581 
Loop time of 5.79532 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.909 ns/day, 1.610 hours/ns, 172.553 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.5766     | 5.5766     | 5.5766     |   0.0 | 96.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037037   | 0.037037   | 0.037037   |   0.0 |  0.64
Output  | 0.00027251 | 0.00027251 | 0.00027251 |   0.0 |  0.00
Modify  | 0.15708    | 0.15708    | 0.15708    |   0.0 |  2.71
Other   |            | 0.02435    |            |       |  0.42

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128000.0 ave      128000 max      128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17623.067   -17623.067   -17708.383   -17708.383    330.18102    330.18102    31820.256    31820.256   -1135.1581   -1135.1581 
    2000    -17625.06    -17625.06   -17710.024   -17710.024    328.81751    328.81751    31788.268    31788.268    933.31288    933.31288 
Loop time of 5.91834 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.599 ns/day, 1.644 hours/ns, 168.966 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    | 5.7175     | 5.7175     | 5.7175     |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034182   | 0.034182   | 0.034182   |   0.0 |  0.58
Output  | 0.00011864 | 0.00011864 | 0.00011864 |   0.0 |  0.00
Modify  | 0.14603    | 0.14603    | 0.14603    |   0.0 |  2.47
Other   |            | 0.02048    |            |       |  0.35

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128320.0 ave      128320 max      128320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128320
Ave neighs/atom = 64.160000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -17625.06    -17625.06   -17710.024   -17710.024    328.81751    328.81751    31788.268    31788.268    933.31288    933.31288 
    3000   -17625.874   -17625.874   -17713.036   -17713.036    337.32563    337.32563    31767.887    31767.887     2421.849     2421.849 
Loop time of 5.84879 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.772 ns/day, 1.625 hours/ns, 170.976 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    | 5.654      | 5.654      | 5.654      |   0.0 | 96.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03322    | 0.03322    | 0.03322    |   0.0 |  0.57
Output  | 0.00012713 | 0.00012713 | 0.00012713 |   0.0 |  0.00
Modify  | 0.14192    | 0.14192    | 0.14192    |   0.0 |  2.43
Other   |            | 0.01953    |            |       |  0.33

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128314.0 ave      128314 max      128314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128314
Ave neighs/atom = 64.157000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17625.874   -17625.874   -17713.036   -17713.036    337.32563    337.32563    31767.887    31767.887     2421.849     2421.849 
    4000   -17622.734   -17622.734   -17710.348   -17710.348    339.07374    339.07374    31816.274    31816.274   -1670.3954   -1670.3954 
Loop time of 6.02371 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.343 ns/day, 1.673 hours/ns, 166.011 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    | 5.813      | 5.813      | 5.813      |   0.0 | 96.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035641   | 0.035641   | 0.035641   |   0.0 |  0.59
Output  | 8.9772e-05 | 8.9772e-05 | 8.9772e-05 |   0.0 |  0.00
Modify  | 0.15231    | 0.15231    | 0.15231    |   0.0 |  2.53
Other   |            | 0.02264    |            |       |  0.38

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128344.0 ave      128344 max      128344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128344
Ave neighs/atom = 64.172000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17622.734   -17622.734   -17710.348   -17710.348    339.07374    339.07374    31816.274    31816.274   -1670.3954   -1670.3954 
    5000   -17625.588   -17625.588   -17713.276   -17713.276    339.35902    339.35902    31800.647    31800.647   -807.37217   -807.37217 
Loop time of 6.14734 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.055 ns/day, 1.708 hours/ns, 162.672 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.9275     | 5.9275     | 5.9275     |   0.0 | 96.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036867   | 0.036867   | 0.036867   |   0.0 |  0.60
Output  | 0.00010253 | 0.00010253 | 0.00010253 |   0.0 |  0.00
Modify  | 0.15858    | 0.15858    | 0.15858    |   0.0 |  2.58
Other   |            | 0.02434    |            |       |  0.40

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128256.0 ave      128256 max      128256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128256
Ave neighs/atom = 64.128000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 329.237168406261, Press = -238.402413882708
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17625.588   -17625.588   -17713.276   -17713.276    339.35902    339.35902    31800.647    31800.647   -807.37217   -807.37217 
    6000   -17624.787   -17624.787   -17709.315   -17709.315    327.13146    327.13146    31793.904    31793.904    750.15902    750.15902 
Loop time of 5.94235 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.540 ns/day, 1.651 hours/ns, 168.284 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.7303     | 5.7303     | 5.7303     |   0.0 | 96.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034825   | 0.034825   | 0.034825   |   0.0 |  0.59
Output  | 6.2575e-05 | 6.2575e-05 | 6.2575e-05 |   0.0 |  0.00
Modify  | 0.15503    | 0.15503    | 0.15503    |   0.0 |  2.61
Other   |            | 0.02212    |            |       |  0.37

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128240.0 ave      128240 max      128240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128240
Ave neighs/atom = 64.120000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 331.640710905284, Press = 52.8480095663898
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17624.787   -17624.787   -17709.315   -17709.315    327.13146    327.13146    31793.904    31793.904    750.15902    750.15902 
    7000   -17627.494   -17627.494   -17710.287   -17710.287    320.41668    320.41668    31813.189    31813.189   -1438.3533   -1438.3533 
Loop time of 5.85893 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.747 ns/day, 1.627 hours/ns, 170.680 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    | 5.6539     | 5.6539     | 5.6539     |   0.0 | 96.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033935   | 0.033935   | 0.033935   |   0.0 |  0.58
Output  | 8.953e-05  | 8.953e-05  | 8.953e-05  |   0.0 |  0.00
Modify  | 0.15014    | 0.15014    | 0.15014    |   0.0 |  2.56
Other   |            | 0.02085    |            |       |  0.36

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128336.0 ave      128336 max      128336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128336
Ave neighs/atom = 64.168000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 331.631472874102, Press = -6.50456620252709
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17627.494   -17627.494   -17710.287   -17710.287    320.41668    320.41668    31813.189    31813.189   -1438.3533   -1438.3533 
    8000   -17622.984   -17622.984   -17710.883   -17710.883    340.18115    340.18115    31811.203    31811.203   -1101.4166   -1101.4166 
Loop time of 5.69716 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.165 ns/day, 1.583 hours/ns, 175.526 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    | 5.5024     | 5.5024     | 5.5024     |   0.0 | 96.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032554   | 0.032554   | 0.032554   |   0.0 |  0.57
Output  | 6.219e-05  | 6.219e-05  | 6.219e-05  |   0.0 |  0.00
Modify  | 0.14299    | 0.14299    | 0.14299    |   0.0 |  2.51
Other   |            | 0.01914    |            |       |  0.34

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128290.0 ave      128290 max      128290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128290
Ave neighs/atom = 64.145000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.017498583657, Press = 26.418975289431
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17622.984   -17622.984   -17710.883   -17710.883    340.18115    340.18115    31811.203    31811.203   -1101.4166   -1101.4166 
    9000   -17625.119   -17625.119   -17708.026   -17708.026    320.85639    320.85639    31796.609    31796.609    629.34356    629.34356 
Loop time of 5.68417 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.200 ns/day, 1.579 hours/ns, 175.927 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    | 5.4904     | 5.4904     | 5.4904     |   0.0 | 96.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03262    | 0.03262    | 0.03262    |   0.0 |  0.57
Output  | 6.3545e-05 | 6.3545e-05 | 6.3545e-05 |   0.0 |  0.00
Modify  | 0.14211    | 0.14211    | 0.14211    |   0.0 |  2.50
Other   |            | 0.01894    |            |       |  0.33

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128310.0 ave      128310 max      128310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128310
Ave neighs/atom = 64.155000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.396072977584, Press = 8.11146046003625
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17625.119   -17625.119   -17708.026   -17708.026    320.85639    320.85639    31796.609    31796.609    629.34356    629.34356 
   10000   -17621.552   -17621.552   -17707.987   -17707.987    334.50994    334.50994    31764.847    31764.847    3717.7278    3717.7278 
Loop time of 5.69459 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.172 ns/day, 1.582 hours/ns, 175.605 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    | 5.5011     | 5.5011     | 5.5011     |   0.0 | 96.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032426   | 0.032426   | 0.032426   |   0.0 |  0.57
Output  | 6.1803e-05 | 6.1803e-05 | 6.1803e-05 |   0.0 |  0.00
Modify  | 0.14201    | 0.14201    | 0.14201    |   0.0 |  2.49
Other   |            | 0.01894    |            |       |  0.33

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128338.0 ave      128338 max      128338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128338
Ave neighs/atom = 64.169000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.002092047704, Press = 8.67806919599879
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17621.552   -17621.552   -17707.987   -17707.987    334.50994    334.50994    31764.847    31764.847    3717.7278    3717.7278 
   11000   -17625.059   -17625.059   -17709.482   -17709.482    326.72487    326.72487    31792.334    31792.334    539.57523    539.57523 
Loop time of 5.66926 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.240 ns/day, 1.575 hours/ns, 176.390 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    | 5.4776     | 5.4776     | 5.4776     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032132   | 0.032132   | 0.032132   |   0.0 |  0.57
Output  | 8.9845e-05 | 8.9845e-05 | 8.9845e-05 |   0.0 |  0.00
Modify  | 0.14102    | 0.14102    | 0.14102    |   0.0 |  2.49
Other   |            | 0.01845    |            |       |  0.33

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128384.0 ave      128384 max      128384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128384
Ave neighs/atom = 64.192000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.066504433642, Press = -5.00264550558224
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17625.059   -17625.059   -17709.482   -17709.482    326.72487    326.72487    31792.334    31792.334    539.57523    539.57523 
   12000   -17625.383   -17625.383   -17710.604   -17710.604    329.81322    329.81322    31821.527    31821.527   -2021.6743   -2021.6743 
Loop time of 5.6615 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.261 ns/day, 1.573 hours/ns, 176.632 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    | 5.4686     | 5.4686     | 5.4686     |   0.0 | 96.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032311   | 0.032311   | 0.032311   |   0.0 |  0.57
Output  | 7.0081e-05 | 7.0081e-05 | 7.0081e-05 |   0.0 |  0.00
Modify  | 0.14171    | 0.14171    | 0.14171    |   0.0 |  2.50
Other   |            | 0.01882    |            |       |  0.33

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128354.0 ave      128354 max      128354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128354
Ave neighs/atom = 64.177000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.060336049322, Press = 9.91662147488015
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17625.383   -17625.383   -17710.604   -17710.604    329.81322    329.81322    31821.527    31821.527   -2021.6743   -2021.6743 
   13000   -17624.248   -17624.248   -17710.547   -17710.547    333.98375    333.98375     31782.33     31782.33    1731.4631    1731.4631 
Loop time of 5.63165 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.342 ns/day, 1.564 hours/ns, 177.568 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    | 5.4403     | 5.4403     | 5.4403     |   0.0 | 96.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031953   | 0.031953   | 0.031953   |   0.0 |  0.57
Output  | 6.3164e-05 | 6.3164e-05 | 6.3164e-05 |   0.0 |  0.00
Modify  | 0.14084    | 0.14084    | 0.14084    |   0.0 |  2.50
Other   |            | 0.01852    |            |       |  0.33

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128286.0 ave      128286 max      128286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128286
Ave neighs/atom = 64.143000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.571137376434, Press = 5.16650586622711
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17624.248   -17624.248   -17710.547   -17710.547    333.98375    333.98375     31782.33     31782.33    1731.4631    1731.4631 
   14000   -17623.972   -17623.972   -17712.055   -17712.055    340.89067    340.89067    31796.874    31796.874   -132.10443   -132.10443 
Loop time of 5.64126 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.316 ns/day, 1.567 hours/ns, 177.265 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    | 5.4499     | 5.4499     | 5.4499     |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032102   | 0.032102   | 0.032102   |   0.0 |  0.57
Output  | 6.1336e-05 | 6.1336e-05 | 6.1336e-05 |   0.0 |  0.00
Modify  | 0.14075    | 0.14075    | 0.14075    |   0.0 |  2.50
Other   |            | 0.01844    |            |       |  0.33

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128314.0 ave      128314 max      128314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128314
Ave neighs/atom = 64.157000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.547349955606, Press = 1.14024603116785
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17623.972   -17623.972   -17712.055   -17712.055    340.89067    340.89067    31796.874    31796.874   -132.10443   -132.10443 
   15000   -17624.727   -17624.727   -17712.256   -17712.256    338.74541    338.74541    31813.467    31813.467   -1807.5087   -1807.5087 
Loop time of 5.63714 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.327 ns/day, 1.566 hours/ns, 177.395 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    | 5.4461     | 5.4461     | 5.4461     |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032301   | 0.032301   | 0.032301   |   0.0 |  0.57
Output  | 0.00034887 | 0.00034887 | 0.00034887 |   0.0 |  0.01
Modify  | 0.13992    | 0.13992    | 0.13992    |   0.0 |  2.48
Other   |            | 0.01845    |            |       |  0.33

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128298.0 ave      128298 max      128298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128298
Ave neighs/atom = 64.149000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.630287296081, Press = 0.166461938516731
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17624.727   -17624.727   -17712.256   -17712.256    338.74541    338.74541    31813.467    31813.467   -1807.5087   -1807.5087 
   16000   -17623.911   -17623.911   -17710.541   -17710.541     335.2658     335.2658    31808.257    31808.257   -816.74128   -816.74128 
Loop time of 5.62871 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.350 ns/day, 1.564 hours/ns, 177.660 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    | 5.4373     | 5.4373     | 5.4373     |   0.0 | 96.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032247   | 0.032247   | 0.032247   |   0.0 |  0.57
Output  | 6.2473e-05 | 6.2473e-05 | 6.2473e-05 |   0.0 |  0.00
Modify  | 0.14065    | 0.14065    | 0.14065    |   0.0 |  2.50
Other   |            | 0.01845    |            |       |  0.33

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128242.0 ave      128242 max      128242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128242
Ave neighs/atom = 64.121000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.652054517319, Press = 1.23102470970162
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17623.911   -17623.911   -17710.541   -17710.541     335.2658     335.2658    31808.257    31808.257   -816.74128   -816.74128 
   17000   -17628.808   -17628.808   -17711.981   -17711.981    321.88741    321.88741    31803.134    31803.134   -625.88894   -625.88894 
Loop time of 5.63188 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.341 ns/day, 1.564 hours/ns, 177.561 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    | 5.4408     | 5.4408     | 5.4408     |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032156   | 0.032156   | 0.032156   |   0.0 |  0.57
Output  | 8.879e-05  | 8.879e-05  | 8.879e-05  |   0.0 |  0.00
Modify  | 0.14043    | 0.14043    | 0.14043    |   0.0 |  2.49
Other   |            | 0.0184     |            |       |  0.33

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128244.0 ave      128244 max      128244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128244
Ave neighs/atom = 64.122000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.691525587433, Press = 2.7787774031787
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17628.808   -17628.808   -17711.981   -17711.981    321.88741    321.88741    31803.134    31803.134   -625.88894   -625.88894 
   18000   -17624.202   -17624.202    -17712.12    -17712.12    340.25213    340.25213    31781.314    31781.314    1555.9173    1555.9173 
Loop time of 5.62926 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.348 ns/day, 1.564 hours/ns, 177.643 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    | 5.4387     | 5.4387     | 5.4387     |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032061   | 0.032061   | 0.032061   |   0.0 |  0.57
Output  | 6.1589e-05 | 6.1589e-05 | 6.1589e-05 |   0.0 |  0.00
Modify  | 0.14013    | 0.14013    | 0.14013    |   0.0 |  2.49
Other   |            | 0.01834    |            |       |  0.33

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128258.0 ave      128258 max      128258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128258
Ave neighs/atom = 64.129000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.468552914042, Press = 1.64676831814342
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17624.202   -17624.202    -17712.12    -17712.12    340.25213    340.25213    31781.314    31781.314    1555.9173    1555.9173 
   19000   -17626.577   -17626.577   -17711.933   -17711.933    330.34004    330.34004    31782.962    31782.962    924.93679    924.93679 
Loop time of 5.64246 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.312 ns/day, 1.567 hours/ns, 177.228 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    | 5.4522     | 5.4522     | 5.4522     |   0.0 | 96.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03189    | 0.03189    | 0.03189    |   0.0 |  0.57
Output  | 6.5045e-05 | 6.5045e-05 | 6.5045e-05 |   0.0 |  0.00
Modify  | 0.13995    | 0.13995    | 0.13995    |   0.0 |  2.48
Other   |            | 0.0183     |            |       |  0.32

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128274.0 ave      128274 max      128274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128274
Ave neighs/atom = 64.137000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.467641827057, Press = -1.74005335970038
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17626.577   -17626.577   -17711.933   -17711.933    330.34004    330.34004    31782.962    31782.962    924.93679    924.93679 
   20000   -17628.477   -17628.477   -17711.859   -17711.859    322.69437    322.69437    31801.565    31801.565   -756.62422   -756.62422 
Loop time of 5.64559 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.304 ns/day, 1.568 hours/ns, 177.129 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    | 5.4548     | 5.4548     | 5.4548     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032112   | 0.032112   | 0.032112   |   0.0 |  0.57
Output  | 6.7465e-05 | 6.7465e-05 | 6.7465e-05 |   0.0 |  0.00
Modify  | 0.1403     | 0.1403     | 0.1403     |   0.0 |  2.49
Other   |            | 0.01833    |            |       |  0.32

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128328.0 ave      128328 max      128328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128328
Ave neighs/atom = 64.164000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.234712415462, Press = -2.10820716299109
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17628.477   -17628.477   -17711.859   -17711.859    322.69437    322.69437    31801.565    31801.565   -756.62422   -756.62422 
   21000    -17625.92    -17625.92   -17710.991   -17710.991    329.23254    329.23254    31784.541    31784.541    1140.6116    1140.6116 
Loop time of 5.62028 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.373 ns/day, 1.561 hours/ns, 177.927 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    | 5.4299     | 5.4299     | 5.4299     |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031958   | 0.031958   | 0.031958   |   0.0 |  0.57
Output  | 6.322e-05  | 6.322e-05  | 6.322e-05  |   0.0 |  0.00
Modify  | 0.14005    | 0.14005    | 0.14005    |   0.0 |  2.49
Other   |            | 0.0183     |            |       |  0.33

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128286.0 ave      128286 max      128286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128286
Ave neighs/atom = 64.143000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.313406319451, Press = 3.34116097566841
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -17625.92    -17625.92   -17710.991   -17710.991    329.23254    329.23254    31784.541    31784.541    1140.6116    1140.6116 
   22000   -17626.218   -17626.218    -17712.68    -17712.68    334.61563    334.61563    31789.035    31789.035    454.48848    454.48848 
Loop time of 5.61942 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.375 ns/day, 1.561 hours/ns, 177.954 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    | 5.429      | 5.429      | 5.429      |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032061   | 0.032061   | 0.032061   |   0.0 |  0.57
Output  | 6.2194e-05 | 6.2194e-05 | 6.2194e-05 |   0.0 |  0.00
Modify  | 0.14       | 0.14       | 0.14       |   0.0 |  2.49
Other   |            | 0.0183     |            |       |  0.33

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128292.0 ave      128292 max      128292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128292
Ave neighs/atom = 64.146000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.386079089232, Press = -0.308950891522462
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17626.218   -17626.218    -17712.68    -17712.68    334.61563    334.61563    31789.035    31789.035    454.48848    454.48848 
   23000    -17620.27    -17620.27   -17707.699   -17707.699    338.35837    338.35837    31803.764    31803.764    332.57604    332.57604 
Loop time of 5.62972 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.347 ns/day, 1.564 hours/ns, 177.629 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    | 5.4388     | 5.4388     | 5.4388     |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032291   | 0.032291   | 0.032291   |   0.0 |  0.57
Output  | 6.0264e-05 | 6.0264e-05 | 6.0264e-05 |   0.0 |  0.00
Modify  | 0.14024    | 0.14024    | 0.14024    |   0.0 |  2.49
Other   |            | 0.01835    |            |       |  0.33

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128288.0 ave      128288 max      128288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128288
Ave neighs/atom = 64.144000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.560283368066, Press = -0.986812846508431
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -17620.27    -17620.27   -17707.699   -17707.699    338.35837    338.35837    31803.764    31803.764    332.57604    332.57604 
   24000   -17625.586   -17625.586   -17711.643   -17711.643    333.04807    333.04807    31779.284    31779.284    1527.3081    1527.3081 
Loop time of 5.63215 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.340 ns/day, 1.564 hours/ns, 177.552 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    | 5.4417     | 5.4417     | 5.4417     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032049   | 0.032049   | 0.032049   |   0.0 |  0.57
Output  | 6.2823e-05 | 6.2823e-05 | 6.2823e-05 |   0.0 |  0.00
Modify  | 0.14003    | 0.14003    | 0.14003    |   0.0 |  2.49
Other   |            | 0.01829    |            |       |  0.32

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128338.0 ave      128338 max      128338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128338
Ave neighs/atom = 64.169000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.685804212374, Press = 1.62340467425045
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17625.586   -17625.586   -17711.643   -17711.643    333.04807    333.04807    31779.284    31779.284    1527.3081    1527.3081 
   25000   -17622.681   -17622.681   -17710.074   -17710.074    338.21917    338.21917    31809.782    31809.782   -935.04523   -935.04523 
Loop time of 5.63397 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.336 ns/day, 1.565 hours/ns, 177.495 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4434     | 5.4434     | 5.4434     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032088   | 0.032088   | 0.032088   |   0.0 |  0.57
Output  | 6.2558e-05 | 6.2558e-05 | 6.2558e-05 |   0.0 |  0.00
Modify  | 0.13997    | 0.13997    | 0.13997    |   0.0 |  2.48
Other   |            | 0.01842    |            |       |  0.33

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128278.0 ave      128278 max      128278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128278
Ave neighs/atom = 64.139000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.803918264573, Press = -1.80284435778985
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17622.681   -17622.681   -17710.074   -17710.074    338.21917    338.21917    31809.782    31809.782   -935.04523   -935.04523 
   26000   -17627.486   -17627.486   -17710.563   -17710.563    321.51343    321.51343    31857.943    31857.943   -5523.5431   -5523.5431 
Loop time of 5.62396 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.363 ns/day, 1.562 hours/ns, 177.811 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    | 5.4335     | 5.4335     | 5.4335     |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032066   | 0.032066   | 0.032066   |   0.0 |  0.57
Output  | 6.7496e-05 | 6.7496e-05 | 6.7496e-05 |   0.0 |  0.00
Modify  | 0.14       | 0.14       | 0.14       |   0.0 |  2.49
Other   |            | 0.01831    |            |       |  0.33

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128288.0 ave      128288 max      128288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128288
Ave neighs/atom = 64.144000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.837669455755, Press = 1.37871706665308
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17627.486   -17627.486   -17710.563   -17710.563    321.51343    321.51343    31857.943    31857.943   -5523.5431   -5523.5431 
   27000   -17624.865   -17624.865   -17710.162   -17710.162    330.10982    330.10982    31804.293    31804.293   -542.77786   -542.77786 
Loop time of 5.62552 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.359 ns/day, 1.563 hours/ns, 177.761 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    | 5.435      | 5.435      | 5.435      |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031892   | 0.031892   | 0.031892   |   0.0 |  0.57
Output  | 8.8312e-05 | 8.8312e-05 | 8.8312e-05 |   0.0 |  0.00
Modify  | 0.14017    | 0.14017    | 0.14017    |   0.0 |  2.49
Other   |            | 0.01837    |            |       |  0.33

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128222.0 ave      128222 max      128222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128222
Ave neighs/atom = 64.111000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.779002017117, Press = 1.55986229350083
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17624.865   -17624.865   -17710.162   -17710.162    330.10982    330.10982    31804.293    31804.293   -542.77786   -542.77786 
   28000   -17619.463   -17619.463   -17708.865   -17708.865    345.99219    345.99219    31795.461    31795.461    1067.3419    1067.3419 
Loop time of 5.62139 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.370 ns/day, 1.561 hours/ns, 177.892 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    | 5.431      | 5.431      | 5.431      |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032021   | 0.032021   | 0.032021   |   0.0 |  0.57
Output  | 6.2679e-05 | 6.2679e-05 | 6.2679e-05 |   0.0 |  0.00
Modify  | 0.13999    | 0.13999    | 0.13999    |   0.0 |  2.49
Other   |            | 0.01831    |            |       |  0.33

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128308.0 ave      128308 max      128308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128308
Ave neighs/atom = 64.154000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.788504666061, Press = -0.2115922825735
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17619.463   -17619.463   -17708.865   -17708.865    345.99219    345.99219    31795.461    31795.461    1067.3419    1067.3419 
   29000   -17625.823   -17625.823   -17710.853   -17710.853     329.0725     329.0725    31821.619    31821.619   -2205.0882   -2205.0882 
Loop time of 5.62825 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.351 ns/day, 1.563 hours/ns, 177.675 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.438      | 5.438      | 5.438      |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031849   | 0.031849   | 0.031849   |   0.0 |  0.57
Output  | 6.2826e-05 | 6.2826e-05 | 6.2826e-05 |   0.0 |  0.00
Modify  | 0.14007    | 0.14007    | 0.14007    |   0.0 |  2.49
Other   |            | 0.01829    |            |       |  0.32

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128240.0 ave      128240 max      128240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128240
Ave neighs/atom = 64.120000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.871009343729, Press = -0.240062682597575
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17625.823   -17625.823   -17710.853   -17710.853     329.0725     329.0725    31821.619    31821.619   -2205.0882   -2205.0882 
   30000   -17622.409   -17622.409   -17710.223   -17710.223    339.84986    339.84986     31813.82     31813.82   -1090.5444   -1090.5444 
Loop time of 5.64666 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.301 ns/day, 1.569 hours/ns, 177.096 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    | 5.4562     | 5.4562     | 5.4562     |   0.0 | 96.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031997   | 0.031997   | 0.031997   |   0.0 |  0.57
Output  | 6.1885e-05 | 6.1885e-05 | 6.1885e-05 |   0.0 |  0.00
Modify  | 0.14006    | 0.14006    | 0.14006    |   0.0 |  2.48
Other   |            | 0.01834    |            |       |  0.32

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128220.0 ave      128220 max      128220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128220
Ave neighs/atom = 64.110000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.972667514915, Press = 0.201775598875095
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17622.409   -17622.409   -17710.223   -17710.223    339.84986    339.84986     31813.82     31813.82   -1090.5444   -1090.5444 
   31000   -17624.906   -17624.906   -17710.447   -17710.447    331.05259    331.05259    31821.427    31821.427   -2184.8273   -2184.8273 
Loop time of 5.6197 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.374 ns/day, 1.561 hours/ns, 177.945 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    | 5.4291     | 5.4291     | 5.4291     |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032108   | 0.032108   | 0.032108   |   0.0 |  0.57
Output  | 6.2627e-05 | 6.2627e-05 | 6.2627e-05 |   0.0 |  0.00
Modify  | 0.14017    | 0.14017    | 0.14017    |   0.0 |  2.49
Other   |            | 0.0183     |            |       |  0.33

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128318.0 ave      128318 max      128318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128318
Ave neighs/atom = 64.159000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.906433724967, Press = 0.766255215920259
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17624.906   -17624.906   -17710.447   -17710.447    331.05259    331.05259    31821.427    31821.427   -2184.8273   -2184.8273 
   32000   -17623.668   -17623.668    -17712.25    -17712.25    342.82291    342.82291    31784.029    31784.029    1040.9356    1040.9356 
Loop time of 5.61942 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.375 ns/day, 1.561 hours/ns, 177.954 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    | 5.429      | 5.429      | 5.429      |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032023   | 0.032023   | 0.032023   |   0.0 |  0.57
Output  | 6.2622e-05 | 6.2622e-05 | 6.2622e-05 |   0.0 |  0.00
Modify  | 0.14007    | 0.14007    | 0.14007    |   0.0 |  2.49
Other   |            | 0.0183     |            |       |  0.33

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128288.0 ave      128288 max      128288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128288
Ave neighs/atom = 64.144000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.939968211231, Press = 2.86670375134072
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17623.668   -17623.668    -17712.25    -17712.25    342.82291    342.82291    31784.029    31784.029    1040.9356    1040.9356 
   33000   -17626.677   -17626.677   -17712.059   -17712.059    330.43874    330.43874    31797.057    31797.057   -16.227432   -16.227432 
Loop time of 5.62661 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.356 ns/day, 1.563 hours/ns, 177.727 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    | 5.4361     | 5.4361     | 5.4361     |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032114   | 0.032114   | 0.032114   |   0.0 |  0.57
Output  | 6.1851e-05 | 6.1851e-05 | 6.1851e-05 |   0.0 |  0.00
Modify  | 0.14001    | 0.14001    | 0.14001    |   0.0 |  2.49
Other   |            | 0.01834    |            |       |  0.33

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128328.0 ave      128328 max      128328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128328
Ave neighs/atom = 64.164000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.974212869971, Press = -0.426009384194963
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -17626.677   -17626.677   -17712.059   -17712.059    330.43874    330.43874    31797.057    31797.057   -16.227432   -16.227432 
   34000   -17625.431   -17625.431   -17710.815   -17710.815    330.44509    330.44509    31804.281    31804.281   -528.40257   -528.40257 
Loop time of 5.62786 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.352 ns/day, 1.563 hours/ns, 177.687 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    | 5.4375     | 5.4375     | 5.4375     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031962   | 0.031962   | 0.031962   |   0.0 |  0.57
Output  | 6.2885e-05 | 6.2885e-05 | 6.2885e-05 |   0.0 |  0.00
Modify  | 0.13996    | 0.13996    | 0.13996    |   0.0 |  2.49
Other   |            | 0.01834    |            |       |  0.33

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128274.0 ave      128274 max      128274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128274
Ave neighs/atom = 64.137000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.002722655833, Press = 1.95289407955771
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17625.431   -17625.431   -17710.815   -17710.815    330.44509    330.44509    31804.281    31804.281   -528.40257   -528.40257 
   35000   -17623.213   -17623.213   -17710.404   -17710.404    337.43537    337.43537    31787.418    31787.418    1307.8713    1307.8713 
Loop time of 5.62422 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.362 ns/day, 1.562 hours/ns, 177.802 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    | 5.434      | 5.434      | 5.434      |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032084   | 0.032084   | 0.032084   |   0.0 |  0.57
Output  | 6.307e-05  | 6.307e-05  | 6.307e-05  |   0.0 |  0.00
Modify  | 0.13986    | 0.13986    | 0.13986    |   0.0 |  2.49
Other   |            | 0.01823    |            |       |  0.32

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128298.0 ave      128298 max      128298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128298
Ave neighs/atom = 64.149000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.034559145077, Press = 0.439032394794308
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -17623.213   -17623.213   -17710.404   -17710.404    337.43537    337.43537    31787.418    31787.418    1307.8713    1307.8713 
   36000    -17628.97    -17628.97   -17712.546   -17712.546    323.44612    323.44612    31796.771    31796.771   -259.80193   -259.80193 
Loop time of 5.6329 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.338 ns/day, 1.565 hours/ns, 177.528 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    | 5.4422     | 5.4422     | 5.4422     |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032122   | 0.032122   | 0.032122   |   0.0 |  0.57
Output  | 7.443e-05  | 7.443e-05  | 7.443e-05  |   0.0 |  0.00
Modify  | 0.14017    | 0.14017    | 0.14017    |   0.0 |  2.49
Other   |            | 0.01834    |            |       |  0.33

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128302.0 ave      128302 max      128302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128302
Ave neighs/atom = 64.151000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.026428470915, Press = 0.502612502370883
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000    -17628.97    -17628.97   -17712.546   -17712.546    323.44612    323.44612    31796.771    31796.771   -259.80193   -259.80193 
   37000   -17623.375   -17623.375   -17712.092   -17712.092    343.34623    343.34623    31752.686    31752.686    3970.9783    3970.9783 
Loop time of 5.62927 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.348 ns/day, 1.564 hours/ns, 177.643 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    | 5.4385     | 5.4385     | 5.4385     |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032124   | 0.032124   | 0.032124   |   0.0 |  0.57
Output  | 6.3151e-05 | 6.3151e-05 | 6.3151e-05 |   0.0 |  0.00
Modify  | 0.14027    | 0.14027    | 0.14027    |   0.0 |  2.49
Other   |            | 0.01834    |            |       |  0.33

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128290.0 ave      128290 max      128290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128290
Ave neighs/atom = 64.145000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.964534904329, Press = -0.58352526883508
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -17623.375   -17623.375   -17712.092   -17712.092    343.34623    343.34623    31752.686    31752.686    3970.9783    3970.9783 
   38000   -17626.156   -17626.156   -17712.197   -17712.197    332.98756    332.98756     31809.31     31809.31   -1259.7089   -1259.7089 
Loop time of 5.64405 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.308 ns/day, 1.568 hours/ns, 177.178 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    | 5.4536     | 5.4536     | 5.4536     |   0.0 | 96.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03206    | 0.03206    | 0.03206    |   0.0 |  0.57
Output  | 8.3858e-05 | 8.3858e-05 | 8.3858e-05 |   0.0 |  0.00
Modify  | 0.13993    | 0.13993    | 0.13993    |   0.0 |  2.48
Other   |            | 0.01833    |            |       |  0.32

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128344.0 ave      128344 max      128344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128344
Ave neighs/atom = 64.172000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.926634364719, Press = -2.28430914964178
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -17626.156   -17626.156   -17712.197   -17712.197    332.98756    332.98756     31809.31     31809.31   -1259.7089   -1259.7089 
   39000   -17621.153   -17621.153   -17709.573   -17709.573    342.19259    342.19259    31839.233    31839.233   -3454.4165   -3454.4165 
Loop time of 5.64331 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.310 ns/day, 1.568 hours/ns, 177.201 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    | 5.4528     | 5.4528     | 5.4528     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032009   | 0.032009   | 0.032009   |   0.0 |  0.57
Output  | 5.984e-05  | 5.984e-05  | 5.984e-05  |   0.0 |  0.00
Modify  | 0.14012    | 0.14012    | 0.14012    |   0.0 |  2.48
Other   |            | 0.01829    |            |       |  0.32

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128264.0 ave      128264 max      128264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128264
Ave neighs/atom = 64.132000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.015491309442, Press = 1.92187646445024
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -17621.153   -17621.153   -17709.573   -17709.573    342.19259    342.19259    31839.233    31839.233   -3454.4165   -3454.4165 
   40000   -17624.573   -17624.573   -17711.577   -17711.577    336.71588    336.71588    31783.533    31783.533    1078.9351    1078.9351 
Loop time of 5.61999 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.374 ns/day, 1.561 hours/ns, 177.936 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4295     | 5.4295     | 5.4295     |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032084   | 0.032084   | 0.032084   |   0.0 |  0.57
Output  | 6.1155e-05 | 6.1155e-05 | 6.1155e-05 |   0.0 |  0.00
Modify  | 0.14007    | 0.14007    | 0.14007    |   0.0 |  2.49
Other   |            | 0.01829    |            |       |  0.33

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128306.0 ave      128306 max      128306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128306
Ave neighs/atom = 64.153000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.040259494683, Press = 1.63353742283121
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -17624.573   -17624.573   -17711.577   -17711.577    336.71588    336.71588    31783.533    31783.533    1078.9351    1078.9351 
   41000   -17623.036   -17623.036   -17710.422   -17710.422    338.19257    338.19257    31759.156    31759.156    3929.4741    3929.4741 
Loop time of 5.62878 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.350 ns/day, 1.564 hours/ns, 177.658 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    | 5.4385     | 5.4385     | 5.4385     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032014   | 0.032014   | 0.032014   |   0.0 |  0.57
Output  | 6.2022e-05 | 6.2022e-05 | 6.2022e-05 |   0.0 |  0.00
Modify  | 0.1399     | 0.1399     | 0.1399     |   0.0 |  2.49
Other   |            | 0.01826    |            |       |  0.32

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128324.0 ave      128324 max      128324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128324
Ave neighs/atom = 64.162000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.120930110208, Press = 0.837669517590805
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -17623.036   -17623.036   -17710.422   -17710.422    338.19257    338.19257    31759.156    31759.156    3929.4741    3929.4741 
   42000   -17628.163   -17628.163    -17714.69    -17714.69    334.87151    334.87151    31790.686    31790.686   -139.72083   -139.72083 
Loop time of 5.63447 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.334 ns/day, 1.565 hours/ns, 177.479 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.444      | 5.444      | 5.444      |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032027   | 0.032027   | 0.032027   |   0.0 |  0.57
Output  | 6.1211e-05 | 6.1211e-05 | 6.1211e-05 |   0.0 |  0.00
Modify  | 0.14006    | 0.14006    | 0.14006    |   0.0 |  2.49
Other   |            | 0.01833    |            |       |  0.33

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128358.0 ave      128358 max      128358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128358
Ave neighs/atom = 64.179000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.056271672686, Press = -0.758961827904385
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -17628.163   -17628.163    -17714.69    -17714.69    334.87151    334.87151    31790.686    31790.686   -139.72083   -139.72083 
   43000   -17622.392   -17622.392   -17708.521   -17708.521    333.32756    333.32756    31802.698    31802.698    255.65692    255.65692 
Loop time of 5.62073 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.372 ns/day, 1.561 hours/ns, 177.913 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    | 5.4304     | 5.4304     | 5.4304     |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032146   | 0.032146   | 0.032146   |   0.0 |  0.57
Output  | 6.1668e-05 | 6.1668e-05 | 6.1668e-05 |   0.0 |  0.00
Modify  | 0.13983    | 0.13983    | 0.13983    |   0.0 |  2.49
Other   |            | 0.01825    |            |       |  0.32

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128234.0 ave      128234 max      128234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128234
Ave neighs/atom = 64.117000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.023459622054, Press = 0.672190742161478
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -17622.392   -17622.392   -17708.521   -17708.521    333.32756    333.32756    31802.698    31802.698    255.65692    255.65692 
   44000   -17627.364   -17627.364   -17710.735   -17710.735    322.65169    322.65169    31762.863    31762.863    3213.9686    3213.9686 
Loop time of 5.61975 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.374 ns/day, 1.561 hours/ns, 177.944 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    | 5.4295     | 5.4295     | 5.4295     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032038   | 0.032038   | 0.032038   |   0.0 |  0.57
Output  | 6.0918e-05 | 6.0918e-05 | 6.0918e-05 |   0.0 |  0.00
Modify  | 0.13982    | 0.13982    | 0.13982    |   0.0 |  2.49
Other   |            | 0.0183     |            |       |  0.33

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128344.0 ave      128344 max      128344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128344
Ave neighs/atom = 64.172000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.002802197157, Press = 0.735292313106055
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -17627.364   -17627.364   -17710.735   -17710.735    322.65169    322.65169    31762.863    31762.863    3213.9686    3213.9686 
   45000   -17623.621   -17623.621    -17710.32    -17710.32    335.53365    335.53365     31765.68     31765.68    3050.7394    3050.7394 
Loop time of 5.6224 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.367 ns/day, 1.562 hours/ns, 177.860 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    | 5.4319     | 5.4319     | 5.4319     |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03213    | 0.03213    | 0.03213    |   0.0 |  0.57
Output  | 6.2846e-05 | 6.2846e-05 | 6.2846e-05 |   0.0 |  0.00
Modify  | 0.14001    | 0.14001    | 0.14001    |   0.0 |  2.49
Other   |            | 0.01828    |            |       |  0.33

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128382.0 ave      128382 max      128382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128382
Ave neighs/atom = 64.191000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.993939575562, Press = -0.876077708689957
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -17623.621   -17623.621    -17710.32    -17710.32    335.53365    335.53365     31765.68     31765.68    3050.7394    3050.7394 
   46000   -17625.373   -17625.373   -17708.641   -17708.641     322.2574     322.2574    31810.468    31810.468   -595.92196   -595.92196 
Loop time of 5.62415 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.362 ns/day, 1.562 hours/ns, 177.805 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    | 5.4339     | 5.4339     | 5.4339     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03205    | 0.03205    | 0.03205    |   0.0 |  0.57
Output  | 6.2428e-05 | 6.2428e-05 | 6.2428e-05 |   0.0 |  0.00
Modify  | 0.1399     | 0.1399     | 0.1399     |   0.0 |  2.49
Other   |            | 0.01825    |            |       |  0.32

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128328.0 ave      128328 max      128328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128328
Ave neighs/atom = 64.164000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
31798.5729365444

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0