# 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 3.165199816226959*${_u_distance}
variable latticeconst_converted equal 3.165199816226959*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.16519981622696
Lattice spacing in x,y,z = 3.1651998 3.1651998 3.1651998
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 (31.651998 31.651998 31.651998)
  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 (31.651998 31.651998 31.651998)
  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_ChenFangLiu_2019_WTa__MO_645806019892_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 31710.5223164227    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31710.5223164227/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31710.5223164227/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31710.5223164227/(1*1*${_u_distance})
variable      V0_metal equal 31710.5223164227/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31710.5223164227*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31710.5223164227 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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_645806019892_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17729.419   -17729.419   -17799.999   -17799.999       273.15       273.15    31710.522    31710.522    2377.4633    2377.4633 
    1000   -17659.966   -17659.966   -17728.064   -17728.064    263.54747    263.54747    31853.932    31853.932    3073.6883    3073.6883 
Loop time of 24.5147 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.524 ns/day, 6.810 hours/ns, 40.792 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    | 24.008     | 24.008     | 24.008     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085392   | 0.085392   | 0.085392   |   0.0 |  0.35
Output  | 0.00049494 | 0.00049494 | 0.00049494 |   0.0 |  0.00
Modify  | 0.35582    | 0.35582    | 0.35582    |   0.0 |  1.45
Other   |            | 0.06536    |            |       |  0.27

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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17659.966   -17659.966   -17728.064   -17728.064    263.54747    263.54747    31853.932    31853.932    3073.6883    3073.6883 
    2000   -17657.318   -17657.318    -17729.95    -17729.95    281.09159    281.09159    31864.138    31864.138    1215.6593    1215.6593 
Loop time of 23.6877 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.647 ns/day, 6.580 hours/ns, 42.216 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    | 23.246     | 23.246     | 23.246     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075322   | 0.075322   | 0.075322   |   0.0 |  0.32
Output  | 0.00021686 | 0.00021686 | 0.00021686 |   0.0 |  0.00
Modify  | 0.31653    | 0.31653    | 0.31653    |   0.0 |  1.34
Other   |            | 0.04971    |            |       |  0.21

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:      224144.0 ave      224144 max      224144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224144
Ave neighs/atom = 112.07200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17657.318   -17657.318    -17729.95    -17729.95    281.09159    281.09159    31864.138    31864.138    1215.6593    1215.6593 
    3000   -17661.761   -17661.761   -17730.612   -17730.612    266.46328    266.46328    31849.649    31849.649    2423.1833    2423.1833 
Loop time of 24.2698 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.560 ns/day, 6.742 hours/ns, 41.203 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    | 23.801     | 23.801     | 23.801     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079897   | 0.079897   | 0.079897   |   0.0 |  0.33
Output  | 0.00021555 | 0.00021555 | 0.00021555 |   0.0 |  0.00
Modify  | 0.33125    | 0.33125    | 0.33125    |   0.0 |  1.36
Other   |            | 0.05793    |            |       |  0.24

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:      224116.0 ave      224116 max      224116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224116
Ave neighs/atom = 112.05800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17661.761   -17661.761   -17730.612   -17730.612    266.46328    266.46328    31849.649    31849.649    2423.1833    2423.1833 
    4000   -17657.467   -17657.467   -17728.502   -17728.502    274.91102    274.91102    31873.068    31873.068     841.0132     841.0132 
Loop time of 22.8306 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.784 ns/day, 6.342 hours/ns, 43.801 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    | 22.429     | 22.429     | 22.429     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068855   | 0.068855   | 0.068855   |   0.0 |  0.30
Output  | 0.00013796 | 0.00013796 | 0.00013796 |   0.0 |  0.00
Modify  | 0.29093    | 0.29093    | 0.29093    |   0.0 |  1.27
Other   |            | 0.04136    |            |       |  0.18

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:      224118.0 ave      224118 max      224118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224118
Ave neighs/atom = 112.05900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17657.467   -17657.467   -17728.502   -17728.502    274.91102    274.91102    31873.068    31873.068     841.0132     841.0132 
    5000   -17661.248   -17661.248   -17729.985   -17729.985    266.02104    266.02104    31833.798    31833.798    3775.0981    3775.0981 
Loop time of 22.8684 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.778 ns/day, 6.352 hours/ns, 43.728 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    | 22.466     | 22.466     | 22.466     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069123   | 0.069123   | 0.069123   |   0.0 |  0.30
Output  | 0.00015891 | 0.00015891 | 0.00015891 |   0.0 |  0.00
Modify  | 0.2924     | 0.2924     | 0.2924     |   0.0 |  1.28
Other   |            | 0.04089    |            |       |  0.18

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:      224142.0 ave      224142 max      224142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224142
Ave neighs/atom = 112.07100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 271.738341383009, Press = -71.1687542760652
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17661.248   -17661.248   -17729.985   -17729.985    266.02104    266.02104    31833.798    31833.798    3775.0981    3775.0981 
    6000   -17659.988   -17659.988   -17731.305   -17731.305    276.00166    276.00166    31871.579    31871.579    114.18118    114.18118 
Loop time of 22.8661 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.779 ns/day, 6.352 hours/ns, 43.733 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    | 22.456     | 22.456     | 22.456     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068576   | 0.068576   | 0.068576   |   0.0 |  0.30
Output  | 0.00010894 | 0.00010894 | 0.00010894 |   0.0 |  0.00
Modify  | 0.3006     | 0.3006     | 0.3006     |   0.0 |  1.31
Other   |            | 0.04109    |            |       |  0.18

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:      224110.0 ave      224110 max      224110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224110
Ave neighs/atom = 112.05500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.351413061944, Press = -56.8272178913334
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17659.988   -17659.988   -17731.305   -17731.305    276.00166    276.00166    31871.579    31871.579    114.18118    114.18118 
    7000   -17657.979   -17657.979     -17730.3     -17730.3     279.8913     279.8913    31881.342    31881.342   -272.02702   -272.02702 
Loop time of 22.8286 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.785 ns/day, 6.341 hours/ns, 43.805 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    | 22.424     | 22.424     | 22.424     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06795    | 0.06795    | 0.06795    |   0.0 |  0.30
Output  | 0.00015697 | 0.00015697 | 0.00015697 |   0.0 |  0.00
Modify  | 0.2968     | 0.2968     | 0.2968     |   0.0 |  1.30
Other   |            | 0.03948    |            |       |  0.17

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:      224084.0 ave      224084 max      224084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224084
Ave neighs/atom = 112.04200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.765821790757, Press = -10.847458930061
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17657.979   -17657.979     -17730.3     -17730.3     279.8913     279.8913    31881.342    31881.342   -272.02702   -272.02702 
    8000    -17659.53    -17659.53   -17727.662   -17727.662    263.67837    263.67837    31898.424    31898.424    -1440.299    -1440.299 
Loop time of 23.208 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.723 ns/day, 6.447 hours/ns, 43.089 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    | 22.788     | 22.788     | 22.788     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071085   | 0.071085   | 0.071085   |   0.0 |  0.31
Output  | 0.00010669 | 0.00010669 | 0.00010669 |   0.0 |  0.00
Modify  | 0.30578    | 0.30578    | 0.30578    |   0.0 |  1.32
Other   |            | 0.04268    |            |       |  0.18

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:      224114.0 ave      224114 max      224114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224114
Ave neighs/atom = 112.05700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.531786266249, Press = 4.89110118101738
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -17659.53    -17659.53   -17727.662   -17727.662    263.67837    263.67837    31898.424    31898.424    -1440.299    -1440.299 
    9000   -17658.732   -17658.732   -17729.678   -17729.678    274.56781    274.56781      31837.5      31837.5     3713.502     3713.502 
Loop time of 22.8264 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.785 ns/day, 6.341 hours/ns, 43.809 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    | 22.423     | 22.423     | 22.423     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067898   | 0.067898   | 0.067898   |   0.0 |  0.30
Output  | 0.00010788 | 0.00010788 | 0.00010788 |   0.0 |  0.00
Modify  | 0.29579    | 0.29579    | 0.29579    |   0.0 |  1.30
Other   |            | 0.03923    |            |       |  0.17

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:      224130.0 ave      224130 max      224130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224130
Ave neighs/atom = 112.06500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.132193554638, Press = -1.36436867881198
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17658.732   -17658.732   -17729.678   -17729.678    274.56781    274.56781      31837.5      31837.5     3713.502     3713.502 
   10000   -17661.348   -17661.348   -17732.231   -17732.231    274.32682    274.32682    31864.092    31864.092    642.00672    642.00672 
Loop time of 22.8617 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.779 ns/day, 6.350 hours/ns, 43.741 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    | 22.458     | 22.458     | 22.458     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068092   | 0.068092   | 0.068092   |   0.0 |  0.30
Output  | 0.00015307 | 0.00015307 | 0.00015307 |   0.0 |  0.00
Modify  | 0.29633    | 0.29633    | 0.29633    |   0.0 |  1.30
Other   |            | 0.03949    |            |       |  0.17

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:      224144.0 ave      224144 max      224144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224144
Ave neighs/atom = 112.07200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.804135860696, Press = 8.61437309134033
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17661.348   -17661.348   -17732.231   -17732.231    274.32682    274.32682    31864.092    31864.092    642.00672    642.00672 
   11000   -17657.387   -17657.387   -17729.106   -17729.106    277.55848    277.55848    31878.099    31878.099    455.49827    455.49827 
Loop time of 22.8241 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.785 ns/day, 6.340 hours/ns, 43.813 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    | 22.421     | 22.421     | 22.421     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067815   | 0.067815   | 0.067815   |   0.0 |  0.30
Output  | 0.00012474 | 0.00012474 | 0.00012474 |   0.0 |  0.00
Modify  | 0.29566    | 0.29566    | 0.29566    |   0.0 |  1.30
Other   |            | 0.03917    |            |       |  0.17

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:      224100.0 ave      224100 max      224100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224100
Ave neighs/atom = 112.05000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.791167433543, Press = -4.79027864093112
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17657.387   -17657.387   -17729.106   -17729.106    277.55848    277.55848    31878.099    31878.099    455.49827    455.49827 
   12000   -17658.238   -17658.238   -17728.691   -17728.691    272.65789    272.65789    31858.381    31858.381     2277.186     2277.186 
Loop time of 22.849 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.781 ns/day, 6.347 hours/ns, 43.766 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    | 22.445     | 22.445     | 22.445     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067736   | 0.067736   | 0.067736   |   0.0 |  0.30
Output  | 0.00010829 | 0.00010829 | 0.00010829 |   0.0 |  0.00
Modify  | 0.2967     | 0.2967     | 0.2967     |   0.0 |  1.30
Other   |            | 0.03939    |            |       |  0.17

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:      224102.0 ave      224102 max      224102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224102
Ave neighs/atom = 112.05100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.791302842822, Press = -5.00143007566553
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17658.238   -17658.238   -17728.691   -17728.691    272.65789    272.65789    31858.381    31858.381     2277.186     2277.186 
   13000   -17657.325   -17657.325    -17729.16    -17729.16    278.00912    278.00912    31894.163    31894.163   -1375.5555   -1375.5555 
Loop time of 22.8374 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.783 ns/day, 6.344 hours/ns, 43.788 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    | 22.434     | 22.434     | 22.434     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067893   | 0.067893   | 0.067893   |   0.0 |  0.30
Output  | 0.00010817 | 0.00010817 | 0.00010817 |   0.0 |  0.00
Modify  | 0.29592    | 0.29592    | 0.29592    |   0.0 |  1.30
Other   |            | 0.03919    |            |       |  0.17

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:      224134.0 ave      224134 max      224134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224134
Ave neighs/atom = 112.06700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.855272951208, Press = 1.2014327930793
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17657.325   -17657.325    -17729.16    -17729.16    278.00912    278.00912    31894.163    31894.163   -1375.5555   -1375.5555 
   14000   -17660.381   -17660.381   -17731.451   -17731.451    275.05071    275.05071    31831.216    31831.216    4405.1653    4405.1653 
Loop time of 22.8458 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.782 ns/day, 6.346 hours/ns, 43.772 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    | 22.442     | 22.442     | 22.442     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067582   | 0.067582   | 0.067582   |   0.0 |  0.30
Output  | 0.00010842 | 0.00010842 | 0.00010842 |   0.0 |  0.00
Modify  | 0.29636    | 0.29636    | 0.29636    |   0.0 |  1.30
Other   |            | 0.03924    |            |       |  0.17

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:      224088.0 ave      224088 max      224088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224088
Ave neighs/atom = 112.04400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.890450443942, Press = 3.05764708735677
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17660.381   -17660.381   -17731.451   -17731.451    275.05071    275.05071    31831.216    31831.216    4405.1653    4405.1653 
   15000    -17658.56    -17658.56   -17729.897   -17729.897    276.07963    276.07963    31877.004    31877.004    57.733598    57.733598 
Loop time of 22.8084 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.788 ns/day, 6.336 hours/ns, 43.844 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    | 22.405     | 22.405     | 22.405     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067817   | 0.067817   | 0.067817   |   0.0 |  0.30
Output  | 0.00015399 | 0.00015399 | 0.00015399 |   0.0 |  0.00
Modify  | 0.29588    | 0.29588    | 0.29588    |   0.0 |  1.30
Other   |            | 0.03952    |            |       |  0.17

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:      224130.0 ave      224130 max      224130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224130
Ave neighs/atom = 112.06500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.796798957642, Press = 0.698492399163341
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -17658.56    -17658.56   -17729.897   -17729.897    276.07963    276.07963    31877.004    31877.004    57.733598    57.733598 
   16000   -17659.339   -17659.339   -17729.631   -17729.631    272.03534    272.03534    31869.603    31869.603    928.71262    928.71262 
Loop time of 22.8317 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.784 ns/day, 6.342 hours/ns, 43.799 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    | 22.429     | 22.429     | 22.429     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067985   | 0.067985   | 0.067985   |   0.0 |  0.30
Output  | 0.00011743 | 0.00011743 | 0.00011743 |   0.0 |  0.00
Modify  | 0.2953     | 0.2953     | 0.2953     |   0.0 |  1.29
Other   |            | 0.03921    |            |       |  0.17

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:      224088.0 ave      224088 max      224088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224088
Ave neighs/atom = 112.04400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.67533152998, Press = -2.44122883887692
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17659.339   -17659.339   -17729.631   -17729.631    272.03534    272.03534    31869.603    31869.603    928.71262    928.71262 
   17000   -17661.364   -17661.364   -17731.586   -17731.586    271.76381    271.76381    31877.399    31877.399   -371.58903   -371.58903 
Loop time of 22.7371 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.800 ns/day, 6.316 hours/ns, 43.981 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    | 22.335     | 22.335     | 22.335     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067352   | 0.067352   | 0.067352   |   0.0 |  0.30
Output  | 0.00010777 | 0.00010777 | 0.00010777 |   0.0 |  0.00
Modify  | 0.2954     | 0.2954     | 0.2954     |   0.0 |  1.30
Other   |            | 0.03895    |            |       |  0.17

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:      224120.0 ave      224120 max      224120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224120
Ave neighs/atom = 112.06000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.728896112647, Press = -4.31026382942834
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17661.364   -17661.364   -17731.586   -17731.586    271.76381    271.76381    31877.399    31877.399   -371.58903   -371.58903 
   18000   -17658.062   -17658.062   -17729.728   -17729.728    277.35478    277.35478    31859.893    31859.893    1679.2897    1679.2897 
Loop time of 22.6879 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.808 ns/day, 6.302 hours/ns, 44.076 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    | 22.286     | 22.286     | 22.286     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067378   | 0.067378   | 0.067378   |   0.0 |  0.30
Output  | 0.00016263 | 0.00016263 | 0.00016263 |   0.0 |  0.00
Modify  | 0.29474    | 0.29474    | 0.29474    |   0.0 |  1.30
Other   |            | 0.03936    |            |       |  0.17

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:      224114.0 ave      224114 max      224114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224114
Ave neighs/atom = 112.05700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.79190548078, Press = -1.43531311992179
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17658.062   -17658.062   -17729.728   -17729.728    277.35478    277.35478    31859.893    31859.893    1679.2897    1679.2897 
   19000   -17656.847   -17656.847   -17729.848   -17729.848    282.52346    282.52346    31870.009    31870.009    778.86748    778.86748 
Loop time of 22.6547 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.814 ns/day, 6.293 hours/ns, 44.141 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    | 22.253     | 22.253     | 22.253     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067233   | 0.067233   | 0.067233   |   0.0 |  0.30
Output  | 0.00010553 | 0.00010553 | 0.00010553 |   0.0 |  0.00
Modify  | 0.29488    | 0.29488    | 0.29488    |   0.0 |  1.30
Other   |            | 0.03915    |            |       |  0.17

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:      224136.0 ave      224136 max      224136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224136
Ave neighs/atom = 112.06800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.754892372129, Press = -2.30202583520516
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17656.847   -17656.847   -17729.848   -17729.848    282.52346    282.52346    31870.009    31870.009    778.86748    778.86748 
   20000    -17660.04    -17660.04   -17730.007   -17730.007    270.77999    270.77999    31829.435    31829.435    4400.2994    4400.2994 
Loop time of 22.6951 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.807 ns/day, 6.304 hours/ns, 44.062 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    | 22.294     | 22.294     | 22.294     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067479   | 0.067479   | 0.067479   |   0.0 |  0.30
Output  | 0.00010725 | 0.00010725 | 0.00010725 |   0.0 |  0.00
Modify  | 0.295      | 0.295      | 0.295      |   0.0 |  1.30
Other   |            | 0.03897    |            |       |  0.17

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:      224116.0 ave      224116 max      224116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224116
Ave neighs/atom = 112.05800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.878299017998, Press = -0.528571962809724
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -17660.04    -17660.04   -17730.007   -17730.007    270.77999    270.77999    31829.435    31829.435    4400.2994    4400.2994 
   21000     -17656.3     -17656.3    -17728.98    -17728.98    281.27855    281.27855    31870.841    31870.841    1051.6757    1051.6757 
Loop time of 22.6779 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.810 ns/day, 6.299 hours/ns, 44.096 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    | 22.277     | 22.277     | 22.277     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067259   | 0.067259   | 0.067259   |   0.0 |  0.30
Output  | 0.00015661 | 0.00015661 | 0.00015661 |   0.0 |  0.00
Modify  | 0.29452    | 0.29452    | 0.29452    |   0.0 |  1.30
Other   |            | 0.03914    |            |       |  0.17

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:      224138.0 ave      224138 max      224138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224138
Ave neighs/atom = 112.06900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.008244692638, Press = -3.12284878127938
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000     -17656.3     -17656.3    -17728.98    -17728.98    281.27855    281.27855    31870.841    31870.841    1051.6757    1051.6757 
   22000   -17658.676   -17658.676   -17728.652   -17728.652    270.81285    270.81285    31837.981    31837.981    4311.4681    4311.4681 
Loop time of 22.6625 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.812 ns/day, 6.295 hours/ns, 44.126 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.261     | 22.261     | 22.261     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06749    | 0.06749    | 0.06749    |   0.0 |  0.30
Output  | 0.00010654 | 0.00010654 | 0.00010654 |   0.0 |  0.00
Modify  | 0.29467    | 0.29467    | 0.29467    |   0.0 |  1.30
Other   |            | 0.03918    |            |       |  0.17

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:      224150.0 ave      224150 max      224150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224150
Ave neighs/atom = 112.07500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.97315949358, Press = -0.849342082323355
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17658.676   -17658.676   -17728.652   -17728.652    270.81285    270.81285    31837.981    31837.981    4311.4681    4311.4681 
   23000    -17662.89    -17662.89   -17731.325   -17731.325    264.85054    264.85054    31856.436    31856.436    1373.9561    1373.9561 
Loop time of 22.7 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.806 ns/day, 6.306 hours/ns, 44.053 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    | 22.299     | 22.299     | 22.299     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067053   | 0.067053   | 0.067053   |   0.0 |  0.30
Output  | 0.00015331 | 0.00015331 | 0.00015331 |   0.0 |  0.00
Modify  | 0.29511    | 0.29511    | 0.29511    |   0.0 |  1.30
Other   |            | 0.03899    |            |       |  0.17

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:      224174.0 ave      224174 max      224174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224174
Ave neighs/atom = 112.08700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.933243811108, Press = -1.41022009286133
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -17662.89    -17662.89   -17731.325   -17731.325    264.85054    264.85054    31856.436    31856.436    1373.9561    1373.9561 
   24000   -17658.832   -17658.832   -17728.395   -17728.395      269.216      269.216    31877.907    31877.907    698.44198    698.44198 
Loop time of 22.6815 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.809 ns/day, 6.300 hours/ns, 44.089 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    | 22.28      | 22.28      | 22.28      |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067789   | 0.067789   | 0.067789   |   0.0 |  0.30
Output  | 0.00011654 | 0.00011654 | 0.00011654 |   0.0 |  0.00
Modify  | 0.29495    | 0.29495    | 0.29495    |   0.0 |  1.30
Other   |            | 0.03913    |            |       |  0.17

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:      224112.0 ave      224112 max      224112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224112
Ave neighs/atom = 112.05600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.835459614976, Press = -3.42978903626086
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17658.832   -17658.832   -17728.395   -17728.395      269.216      269.216    31877.907    31877.907    698.44198    698.44198 
   25000   -17663.718   -17663.718   -17733.371   -17733.371     269.5681     269.5681    31885.166    31885.166   -1514.4998   -1514.4998 
Loop time of 22.6835 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.809 ns/day, 6.301 hours/ns, 44.085 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    | 22.282     | 22.282     | 22.282     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067369   | 0.067369   | 0.067369   |   0.0 |  0.30
Output  | 0.00010684 | 0.00010684 | 0.00010684 |   0.0 |  0.00
Modify  | 0.29526    | 0.29526    | 0.29526    |   0.0 |  1.30
Other   |            | 0.03913    |            |       |  0.17

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:      224122.0 ave      224122 max      224122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224122
Ave neighs/atom = 112.06100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.758041415549, Press = -2.47190805827828
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17663.718   -17663.718   -17733.371   -17733.371     269.5681     269.5681    31885.166    31885.166   -1514.4998   -1514.4998 
   26000    -17658.39    -17658.39   -17727.885   -17727.885     268.9542     268.9542    31910.717    31910.717   -2879.6782   -2879.6782 
Loop time of 22.7152 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.804 ns/day, 6.310 hours/ns, 44.023 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    | 22.313     | 22.313     | 22.313     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067362   | 0.067362   | 0.067362   |   0.0 |  0.30
Output  | 0.00015255 | 0.00015255 | 0.00015255 |   0.0 |  0.00
Modify  | 0.29555    | 0.29555    | 0.29555    |   0.0 |  1.30
Other   |            | 0.03928    |            |       |  0.17

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:      224118.0 ave      224118 max      224118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224118
Ave neighs/atom = 112.05900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.73543450562, Press = -2.55102039995365
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -17658.39    -17658.39   -17727.885   -17727.885     268.9542     268.9542    31910.717    31910.717   -2879.6782   -2879.6782 
   27000   -17660.819   -17660.819   -17730.073   -17730.073    268.01813    268.01813    31863.151    31863.151    1017.5427    1017.5427 
Loop time of 22.7604 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.796 ns/day, 6.322 hours/ns, 43.936 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    | 22.358     | 22.358     | 22.358     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067339   | 0.067339   | 0.067339   |   0.0 |  0.30
Output  | 0.00010682 | 0.00010682 | 0.00010682 |   0.0 |  0.00
Modify  | 0.29574    | 0.29574    | 0.29574    |   0.0 |  1.30
Other   |            | 0.03925    |            |       |  0.17

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:      224120.0 ave      224120 max      224120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224120
Ave neighs/atom = 112.06000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.712574953782, Press = -0.469876490821287
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17660.819   -17660.819   -17730.073   -17730.073    268.01813    268.01813    31863.151    31863.151    1017.5427    1017.5427 
   28000   -17658.092   -17658.092   -17728.677   -17728.677    273.17368    273.17368    31868.487    31868.487    963.96257    963.96257 
Loop time of 22.7425 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.799 ns/day, 6.317 hours/ns, 43.970 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    | 22.34      | 22.34      | 22.34      |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06733    | 0.06733    | 0.06733    |   0.0 |  0.30
Output  | 0.00016121 | 0.00016121 | 0.00016121 |   0.0 |  0.00
Modify  | 0.29549    | 0.29549    | 0.29549    |   0.0 |  1.30
Other   |            | 0.03936    |            |       |  0.17

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:      224138.0 ave      224138 max      224138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224138
Ave neighs/atom = 112.06900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.786610643704, Press = -0.45472361920139
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17658.092   -17658.092   -17728.677   -17728.677    273.17368    273.17368    31868.487    31868.487    963.96257    963.96257 
   29000   -17661.995   -17661.995   -17730.931   -17730.931    266.78987    266.78987    31843.277    31843.277    2869.8154    2869.8154 
Loop time of 22.7108 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.804 ns/day, 6.309 hours/ns, 44.032 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    | 22.309     | 22.309     | 22.309     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067106   | 0.067106   | 0.067106   |   0.0 |  0.30
Output  | 0.00010814 | 0.00010814 | 0.00010814 |   0.0 |  0.00
Modify  | 0.29532    | 0.29532    | 0.29532    |   0.0 |  1.30
Other   |            | 0.03934    |            |       |  0.17

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:      224162.0 ave      224162 max      224162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224162
Ave neighs/atom = 112.08100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.757640766346, Press = 0.567482712647581
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17661.995   -17661.995   -17730.931   -17730.931    266.78987    266.78987    31843.277    31843.277    2869.8154    2869.8154 
   30000   -17661.137   -17661.137   -17730.235   -17730.235    267.41577    267.41577    31899.505    31899.505   -2238.0163   -2238.0163 
Loop time of 22.7148 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.804 ns/day, 6.310 hours/ns, 44.024 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    | 22.313     | 22.313     | 22.313     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067319   | 0.067319   | 0.067319   |   0.0 |  0.30
Output  | 0.00010682 | 0.00010682 | 0.00010682 |   0.0 |  0.00
Modify  | 0.29535    | 0.29535    | 0.29535    |   0.0 |  1.30
Other   |            | 0.03914    |            |       |  0.17

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:      224112.0 ave      224112 max      224112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224112
Ave neighs/atom = 112.05600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.790082007143, Press = -2.90154094735895
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17661.137   -17661.137   -17730.235   -17730.235    267.41577    267.41577    31899.505    31899.505   -2238.0163   -2238.0163 
   31000   -17656.614   -17656.614    -17728.05    -17728.05    276.46127    276.46127    31911.935    31911.935   -2653.4848   -2653.4848 
Loop time of 22.7595 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.796 ns/day, 6.322 hours/ns, 43.938 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.358     | 22.358     | 22.358     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067081   | 0.067081   | 0.067081   |   0.0 |  0.29
Output  | 0.00015458 | 0.00015458 | 0.00015458 |   0.0 |  0.00
Modify  | 0.29553    | 0.29553    | 0.29553    |   0.0 |  1.30
Other   |            | 0.03917    |            |       |  0.17

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:      224096.0 ave      224096 max      224096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224096
Ave neighs/atom = 112.04800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.861940850545, Press = -1.07888933522471
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17656.614   -17656.614    -17728.05    -17728.05    276.46127    276.46127    31911.935    31911.935   -2653.4848   -2653.4848 
   32000    -17659.99    -17659.99   -17732.126   -17732.126    279.17385    279.17385    31906.196    31906.196   -3174.8906   -3174.8906 
Loop time of 22.7199 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.803 ns/day, 6.311 hours/ns, 44.014 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    | 22.318     | 22.318     | 22.318     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067302   | 0.067302   | 0.067302   |   0.0 |  0.30
Output  | 0.00010786 | 0.00010786 | 0.00010786 |   0.0 |  0.00
Modify  | 0.29561    | 0.29561    | 0.29561    |   0.0 |  1.30
Other   |            | 0.03927    |            |       |  0.17

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:      224068.0 ave      224068 max      224068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224068
Ave neighs/atom = 112.03400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.941564856891, Press = -1.67681111498299
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000    -17659.99    -17659.99   -17732.126   -17732.126    279.17385    279.17385    31906.196    31906.196   -3174.8906   -3174.8906 
   33000    -17656.17    -17656.17   -17729.148   -17729.148    282.43431    282.43431     31876.26     31876.26    375.93562    375.93562 
Loop time of 22.7377 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.800 ns/day, 6.316 hours/ns, 43.980 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    | 22.335     | 22.335     | 22.335     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06713    | 0.06713    | 0.06713    |   0.0 |  0.30
Output  | 0.00010678 | 0.00010678 | 0.00010678 |   0.0 |  0.00
Modify  | 0.29577    | 0.29577    | 0.29577    |   0.0 |  1.30
Other   |            | 0.03927    |            |       |  0.17

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:      224108.0 ave      224108 max      224108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224108
Ave neighs/atom = 112.05400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.979269139435, Press = -2.57491226534394
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000    -17656.17    -17656.17   -17729.148   -17729.148    282.43431    282.43431     31876.26     31876.26    375.93562    375.93562 
   34000   -17659.406   -17659.406   -17729.402   -17729.402     270.8933     270.8933     31912.52     31912.52   -3137.2657   -3137.2657 
Loop time of 22.7456 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.799 ns/day, 6.318 hours/ns, 43.965 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    | 22.343     | 22.343     | 22.343     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067313   | 0.067313   | 0.067313   |   0.0 |  0.30
Output  | 0.00015675 | 0.00015675 | 0.00015675 |   0.0 |  0.00
Modify  | 0.29597    | 0.29597    | 0.29597    |   0.0 |  1.30
Other   |            | 0.0394     |            |       |  0.17

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:      224144.0 ave      224144 max      224144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224144
Ave neighs/atom = 112.07200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.003246349169, Press = -1.55216631803377
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17659.406   -17659.406   -17729.402   -17729.402     270.8933     270.8933     31912.52     31912.52   -3137.2657   -3137.2657 
   35000   -17652.945   -17652.945    -17725.98    -17725.98    282.65286    282.65286    31890.758    31890.758   -67.608632   -67.608632 
Loop time of 22.7011 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.806 ns/day, 6.306 hours/ns, 44.051 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    | 22.298     | 22.298     | 22.298     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067691   | 0.067691   | 0.067691   |   0.0 |  0.30
Output  | 0.00010603 | 0.00010603 | 0.00010603 |   0.0 |  0.00
Modify  | 0.29569    | 0.29569    | 0.29569    |   0.0 |  1.30
Other   |            | 0.03927    |            |       |  0.17

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:      224074.0 ave      224074 max      224074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224074
Ave neighs/atom = 112.03700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.09374186477, Press = -0.456581356085095
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -17652.945   -17652.945    -17725.98    -17725.98    282.65286    282.65286    31890.758    31890.758   -67.608632   -67.608632 
   36000   -17659.589   -17659.589   -17730.074   -17730.074    272.78326    272.78326    31902.382    31902.382   -2539.8697   -2539.8697 
Loop time of 22.6968 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.807 ns/day, 6.305 hours/ns, 44.059 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    | 22.295     | 22.295     | 22.295     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067265   | 0.067265   | 0.067265   |   0.0 |  0.30
Output  | 0.0001525  | 0.0001525  | 0.0001525  |   0.0 |  0.00
Modify  | 0.2952     | 0.2952     | 0.2952     |   0.0 |  1.30
Other   |            | 0.03927    |            |       |  0.17

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:      224146.0 ave      224146 max      224146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224146
Ave neighs/atom = 112.07300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.15808187725, Press = -0.49529635501407
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -17659.589   -17659.589   -17730.074   -17730.074    272.78326    272.78326    31902.382    31902.382   -2539.8697   -2539.8697 
   37000   -17654.678   -17654.678   -17727.321   -17727.321    281.13466    281.13466    31918.805    31918.805   -3556.0182   -3556.0182 
Loop time of 22.7087 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.805 ns/day, 6.308 hours/ns, 44.036 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    | 22.307     | 22.307     | 22.307     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067149   | 0.067149   | 0.067149   |   0.0 |  0.30
Output  | 0.00010668 | 0.00010668 | 0.00010668 |   0.0 |  0.00
Modify  | 0.29502    | 0.29502    | 0.29502    |   0.0 |  1.30
Other   |            | 0.03913    |            |       |  0.17

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:      224138.0 ave      224138 max      224138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224138
Ave neighs/atom = 112.06900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.198004077589, Press = -1.42945829464743
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -17654.678   -17654.678   -17727.321   -17727.321    281.13466    281.13466    31918.805    31918.805   -3556.0182   -3556.0182 
   38000   -17659.341   -17659.341   -17730.725   -17730.725    276.26369    276.26369    31860.909    31860.909    1649.6041    1649.6041 
Loop time of 22.7305 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.801 ns/day, 6.314 hours/ns, 43.994 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    | 22.329     | 22.329     | 22.329     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067437   | 0.067437   | 0.067437   |   0.0 |  0.30
Output  | 0.00010804 | 0.00010804 | 0.00010804 |   0.0 |  0.00
Modify  | 0.2952     | 0.2952     | 0.2952     |   0.0 |  1.30
Other   |            | 0.0392     |            |       |  0.17

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:      224124.0 ave      224124 max      224124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224124
Ave neighs/atom = 112.06200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.283847626441, Press = -0.371637718577516
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -17659.341   -17659.341   -17730.725   -17730.725    276.26369    276.26369    31860.909    31860.909    1649.6041    1649.6041 
   39000   -17656.654   -17656.654   -17728.034   -17728.034    276.24887    276.24887     31884.57     31884.57    25.520967    25.520967 
Loop time of 22.7057 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.805 ns/day, 6.307 hours/ns, 44.042 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    | 22.304     | 22.304     | 22.304     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067257   | 0.067257   | 0.067257   |   0.0 |  0.30
Output  | 0.00015265 | 0.00015265 | 0.00015265 |   0.0 |  0.00
Modify  | 0.2952     | 0.2952     | 0.2952     |   0.0 |  1.30
Other   |            | 0.03913    |            |       |  0.17

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:      224124.0 ave      224124 max      224124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224124
Ave neighs/atom = 112.06200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
31878.0697679059

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0