# 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 3.520024351775646*${_u_distance}
variable latticeconst_converted equal 3.520024351775646*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52002435177565
Lattice spacing in x,y,z = 3.5200244 3.5200244 3.5200244
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 (35.200244 35.200244 35.200244)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200244 35.200244 35.200244)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni

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

kim interactions Ni
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_SamolyukBelandStocks_2016_NiPd__MO_532072268679_000
pair_coeff * * Ni
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43615.1131909852    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43615.1131909852/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43615.1131909852/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43615.1131909852/(1*1*${_u_distance})
variable      V0_metal equal 43615.1131909852/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43615.1131909852*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43615.1131909852 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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_532072268679_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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17644.938   -17644.938   -17796.471   -17796.471       293.15       293.15    43615.113    43615.113    3710.9918    3710.9918 
    1000   -17481.478   -17481.478   -17634.842   -17634.842    296.69285    296.69285     43869.61     43869.61    2221.1827    2221.1827 
Loop time of 52.3289 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.651 ns/day, 14.536 hours/ns, 19.110 timesteps/s
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.724     | 51.724     | 51.724     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096312   | 0.096312   | 0.096312   |   0.0 |  0.18
Output  | 0.00029176 | 0.00029176 | 0.00029176 |   0.0 |  0.00
Modify  | 0.43811    | 0.43811    | 0.43811    |   0.0 |  0.84
Other   |            | 0.07058    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      896000.0 ave      896000 max      896000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 896000
Ave neighs/atom = 224.00000
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17481.478   -17481.478   -17634.842   -17634.842    296.69285    296.69285     43869.61     43869.61    2221.1827    2221.1827 
    2000   -17493.152   -17493.152   -17635.847   -17635.847     276.0532     276.0532    43878.899    43878.899    1311.9694    1311.9694 
Loop time of 35.6925 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.421 ns/day, 9.915 hours/ns, 28.017 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    | 35.283     | 35.283     | 35.283     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066759   | 0.066759   | 0.066759   |   0.0 |  0.19
Output  | 0.00012588 | 0.00012588 | 0.00012588 |   0.0 |  0.00
Modify  | 0.29451    | 0.29451    | 0.29451    |   0.0 |  0.83
Other   |            | 0.0483     |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      888850.0 ave      888850 max      888850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 888850
Ave neighs/atom = 222.21250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17493.152   -17493.152   -17635.847   -17635.847     276.0532     276.0532    43878.899    43878.899    1311.9694    1311.9694 
    3000   -17488.933   -17488.933   -17643.208   -17643.208     298.4546     298.4546    43893.247    43893.247    819.86829    819.86829 
Loop time of 34.8721 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.478 ns/day, 9.687 hours/ns, 28.676 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.481     | 34.481     | 34.481     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063834   | 0.063834   | 0.063834   |   0.0 |  0.18
Output  | 0.00012653 | 0.00012653 | 0.00012653 |   0.0 |  0.00
Modify  | 0.28112    | 0.28112    | 0.28112    |   0.0 |  0.81
Other   |            | 0.04598    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      888900.0 ave      888900 max      888900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 888900
Ave neighs/atom = 222.22500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17488.933   -17488.933   -17643.208   -17643.208     298.4546     298.4546    43893.247    43893.247    819.86829    819.86829 
    4000   -17488.634   -17488.634   -17644.847   -17644.847    302.20326    302.20326    43875.566    43875.566    1493.4313    1493.4313 
Loop time of 34.9129 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.475 ns/day, 9.698 hours/ns, 28.643 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.523     | 34.523     | 34.523     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063803   | 0.063803   | 0.063803   |   0.0 |  0.18
Output  | 0.00012683 | 0.00012683 | 0.00012683 |   0.0 |  0.00
Modify  | 0.2796     | 0.2796     | 0.2796     |   0.0 |  0.80
Other   |            | 0.04608    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      889634.0 ave      889634 max      889634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889634
Ave neighs/atom = 222.40850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17488.634   -17488.634   -17644.847   -17644.847    302.20326    302.20326    43875.566    43875.566    1493.4313    1493.4313 
    5000   -17492.225   -17492.225   -17643.185   -17643.185    292.04195    292.04195    43856.653    43856.653    2043.8792    2043.8792 
Loop time of 34.8272 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.481 ns/day, 9.674 hours/ns, 28.713 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    | 34.437     | 34.437     | 34.437     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064032   | 0.064032   | 0.064032   |   0.0 |  0.18
Output  | 6.8863e-05 | 6.8863e-05 | 6.8863e-05 |   0.0 |  0.00
Modify  | 0.28022    | 0.28022    | 0.28022    |   0.0 |  0.80
Other   |            | 0.046      |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      888922.0 ave      888922 max      888922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 888922
Ave neighs/atom = 222.23050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 291.923199867051, Press = -297.665108076493
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17492.225   -17492.225   -17643.185   -17643.185    292.04195    292.04195    43856.653    43856.653    2043.8792    2043.8792 
    6000   -17487.349   -17487.349   -17642.775   -17642.775    300.68242    300.68242    43841.722    43841.722    2953.9802    2953.9802 
Loop time of 34.9647 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.471 ns/day, 9.712 hours/ns, 28.600 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    | 34.562     | 34.562     | 34.562     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064413   | 0.064413   | 0.064413   |   0.0 |  0.18
Output  | 0.0001001  | 0.0001001  | 0.0001001  |   0.0 |  0.00
Modify  | 0.29185    | 0.29185    | 0.29185    |   0.0 |  0.83
Other   |            | 0.0468     |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      889734.0 ave      889734 max      889734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889734
Ave neighs/atom = 222.43350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 292.760951135528, Press = -38.6449937271488
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17487.349   -17487.349   -17642.775   -17642.775    300.68242    300.68242    43841.722    43841.722    2953.9802    2953.9802 
    7000   -17493.492   -17493.492   -17645.066   -17645.066    293.22921    293.22921    43863.228    43863.228    1693.5696    1693.5696 
Loop time of 35.2463 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.451 ns/day, 9.791 hours/ns, 28.372 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    | 34.839     | 34.839     | 34.839     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064969   | 0.064969   | 0.064969   |   0.0 |  0.18
Output  | 6.945e-05  | 6.945e-05  | 6.945e-05  |   0.0 |  0.00
Modify  | 0.2949     | 0.2949     | 0.2949     |   0.0 |  0.84
Other   |            | 0.04702    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      889696.0 ave      889696 max      889696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889696
Ave neighs/atom = 222.42400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 293.034965266703, Press = -22.2909636759441
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17493.492   -17493.492   -17645.066   -17645.066    293.22921    293.22921    43863.228    43863.228    1693.5696    1693.5696 
    8000   -17489.594   -17489.594    -17640.14    -17640.14    291.24229    291.24229    43889.185    43889.185    1035.6612    1035.6612 
Loop time of 34.9082 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.475 ns/day, 9.697 hours/ns, 28.647 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    | 34.508     | 34.508     | 34.508     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064278   | 0.064278   | 0.064278   |   0.0 |  0.18
Output  | 0.00011205 | 0.00011205 | 0.00011205 |   0.0 |  0.00
Modify  | 0.28903    | 0.28903    | 0.28903    |   0.0 |  0.83
Other   |            | 0.04678    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      889310.0 ave      889310 max      889310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889310
Ave neighs/atom = 222.32750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 292.969956639935, Press = -12.0186530559495
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17489.594   -17489.594    -17640.14    -17640.14    291.24229    291.24229    43889.185    43889.185    1035.6612    1035.6612 
    9000    -17495.39    -17495.39    -17646.44    -17646.44    292.21554    292.21554     43879.57     43879.57    1052.1903    1052.1903 
Loop time of 34.7875 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.484 ns/day, 9.663 hours/ns, 28.746 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    | 34.389     | 34.389     | 34.389     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063718   | 0.063718   | 0.063718   |   0.0 |  0.18
Output  | 6.9372e-05 | 6.9372e-05 | 6.9372e-05 |   0.0 |  0.00
Modify  | 0.28816    | 0.28816    | 0.28816    |   0.0 |  0.83
Other   |            | 0.04655    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      888786.0 ave      888786 max      888786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 888786
Ave neighs/atom = 222.19650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 292.660174472757, Press = -8.35314807784865
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -17495.39    -17495.39    -17646.44    -17646.44    292.21554    292.21554     43879.57     43879.57    1052.1903    1052.1903 
   10000   -17488.538   -17488.538   -17641.498   -17641.498    295.91202    295.91202    43892.579    43892.579    884.36781    884.36781 
Loop time of 34.9095 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.475 ns/day, 9.697 hours/ns, 28.645 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.509     | 34.509     | 34.509     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064328   | 0.064328   | 0.064328   |   0.0 |  0.18
Output  | 6.9607e-05 | 6.9607e-05 | 6.9607e-05 |   0.0 |  0.00
Modify  | 0.28917    | 0.28917    | 0.28917    |   0.0 |  0.83
Other   |            | 0.04667    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      889268.0 ave      889268 max      889268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889268
Ave neighs/atom = 222.31700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 292.614393989411, Press = -8.33569297186748
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17488.538   -17488.538   -17641.498   -17641.498    295.91202    295.91202    43892.579    43892.579    884.36781    884.36781 
   11000   -17491.307   -17491.307   -17641.337   -17641.337    290.24272    290.24272    43886.193    43886.193    1004.6399    1004.6399 
Loop time of 34.828 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.481 ns/day, 9.674 hours/ns, 28.713 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    | 34.429     | 34.429     | 34.429     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064065   | 0.064065   | 0.064065   |   0.0 |  0.18
Output  | 9.5989e-05 | 9.5989e-05 | 9.5989e-05 |   0.0 |  0.00
Modify  | 0.28811    | 0.28811    | 0.28811    |   0.0 |  0.83
Other   |            | 0.04624    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      889000.0 ave      889000 max      889000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889000
Ave neighs/atom = 222.25000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 292.939948136165, Press = -15.2116499422901
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17491.307   -17491.307   -17641.337   -17641.337    290.24272    290.24272    43886.193    43886.193    1004.6399    1004.6399 
   12000   -17483.067   -17483.067   -17638.721   -17638.721    301.12497    301.12497    43902.171    43902.171    715.30933    715.30933 
Loop time of 34.9847 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.470 ns/day, 9.718 hours/ns, 28.584 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    | 34.584     | 34.584     | 34.584     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064263   | 0.064263   | 0.064263   |   0.0 |  0.18
Output  | 8.1072e-05 | 8.1072e-05 | 8.1072e-05 |   0.0 |  0.00
Modify  | 0.29042    | 0.29042    | 0.29042    |   0.0 |  0.83
Other   |            | 0.04636    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      889172.0 ave      889172 max      889172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889172
Ave neighs/atom = 222.29300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 293.135075463335, Press = -14.5518292312803
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17483.067   -17483.067   -17638.721   -17638.721    301.12497    301.12497    43902.171    43902.171    715.30933    715.30933 
   13000   -17488.933   -17488.933    -17639.74    -17639.74    291.74648    291.74648    43911.708    43911.708    194.43959    194.43959 
Loop time of 34.5205 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.503 ns/day, 9.589 hours/ns, 28.968 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.123     | 34.123     | 34.123     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063107   | 0.063107   | 0.063107   |   0.0 |  0.18
Output  | 0.00010088 | 0.00010088 | 0.00010088 |   0.0 |  0.00
Modify  | 0.28695    | 0.28695    | 0.28695    |   0.0 |  0.83
Other   |            | 0.04767    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      889040.0 ave      889040 max      889040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889040
Ave neighs/atom = 222.26000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 293.185482000548, Press = -9.0718087418832
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17488.933   -17488.933    -17639.74    -17639.74    291.74648    291.74648    43911.708    43911.708    194.43959    194.43959 
   14000   -17493.792   -17493.792   -17646.555   -17646.555    295.52984    295.52984    43916.546    43916.546   -370.91258   -370.91258 
Loop time of 33.7095 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.563 ns/day, 9.364 hours/ns, 29.665 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    | 33.319     | 33.319     | 33.319     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061415   | 0.061415   | 0.061415   |   0.0 |  0.18
Output  | 6.9113e-05 | 6.9113e-05 | 6.9113e-05 |   0.0 |  0.00
Modify  | 0.27886    | 0.27886    | 0.27886    |   0.0 |  0.83
Other   |            | 0.04973    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      888820.0 ave      888820 max      888820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 888820
Ave neighs/atom = 222.20500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 293.089838527106, Press = -7.12635021198945
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17493.792   -17493.792   -17646.555   -17646.555    295.52984    295.52984    43916.546    43916.546   -370.91258   -370.91258 
   15000   -17488.467   -17488.467   -17641.141   -17641.141    295.35768    295.35768     43923.82     43923.82   -270.26942   -270.26942 
Loop time of 33.778 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.558 ns/day, 9.383 hours/ns, 29.605 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.39      | 33.39      | 33.39      |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062291   | 0.062291   | 0.062291   |   0.0 |  0.18
Output  | 0.00012139 | 0.00012139 | 0.00012139 |   0.0 |  0.00
Modify  | 0.28205    | 0.28205    | 0.28205    |   0.0 |  0.84
Other   |            | 0.04341    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      889432.0 ave      889432 max      889432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889432
Ave neighs/atom = 222.35800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 292.873750427258, Press = -5.29770236157368
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17488.467   -17488.467   -17641.141   -17641.141    295.35768    295.35768     43923.82     43923.82   -270.26942   -270.26942 
   16000   -17493.968   -17493.968   -17644.673   -17644.673    291.54944    291.54944     43928.14     43928.14   -749.24413   -749.24413 
Loop time of 33.8527 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.552 ns/day, 9.404 hours/ns, 29.540 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.467     | 33.467     | 33.467     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062353   | 0.062353   | 0.062353   |   0.0 |  0.18
Output  | 7.7415e-05 | 7.7415e-05 | 7.7415e-05 |   0.0 |  0.00
Modify  | 0.28246    | 0.28246    | 0.28246    |   0.0 |  0.83
Other   |            | 0.0412     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      888784.0 ave      888784 max      888784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 888784
Ave neighs/atom = 222.19600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 292.809584124797, Press = -5.40986451010346
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17493.968   -17493.968   -17644.673   -17644.673    291.54944    291.54944     43928.14     43928.14   -749.24413   -749.24413 
   17000   -17489.027   -17489.027    -17640.53    -17640.53    293.09419    293.09419    43939.666    43939.666   -897.85349   -897.85349 
Loop time of 33.6437 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.568 ns/day, 9.345 hours/ns, 29.723 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    | 33.263     | 33.263     | 33.263     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061457   | 0.061457   | 0.061457   |   0.0 |  0.18
Output  | 7.0118e-05 | 7.0118e-05 | 7.0118e-05 |   0.0 |  0.00
Modify  | 0.27877    | 0.27877    | 0.27877    |   0.0 |  0.83
Other   |            | 0.04071    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      888970.0 ave      888970 max      888970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 888970
Ave neighs/atom = 222.24250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 292.882298283133, Press = -5.33196880862178
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17489.027   -17489.027    -17640.53    -17640.53    293.09419    293.09419    43939.666    43939.666   -897.85349   -897.85349 
   18000    -17491.92    -17491.92   -17644.299   -17644.299    294.78835    294.78835    43967.015    43967.015   -2210.6703   -2210.6703 
Loop time of 33.6481 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.568 ns/day, 9.347 hours/ns, 29.719 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    | 33.267     | 33.267     | 33.267     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061687   | 0.061687   | 0.061687   |   0.0 |  0.18
Output  | 9.91e-05   | 9.91e-05   | 9.91e-05   |   0.0 |  0.00
Modify  | 0.2785     | 0.2785     | 0.2785     |   0.0 |  0.83
Other   |            | 0.04124    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      888844.0 ave      888844 max      888844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 888844
Ave neighs/atom = 222.21100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 292.998650449109, Press = -4.88952889521384
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -17491.92    -17491.92   -17644.299   -17644.299    294.78835    294.78835    43967.015    43967.015   -2210.6703   -2210.6703 
   19000   -17491.403   -17491.403   -17641.154   -17641.154    289.70251    289.70251    43966.618    43966.618   -2062.6789   -2062.6789 
Loop time of 33.6145 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.570 ns/day, 9.337 hours/ns, 29.749 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    | 33.235     | 33.235     | 33.235     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061669   | 0.061669   | 0.061669   |   0.0 |  0.18
Output  | 6.7935e-05 | 6.7935e-05 | 6.7935e-05 |   0.0 |  0.00
Modify  | 0.27682    | 0.27682    | 0.27682    |   0.0 |  0.82
Other   |            | 0.04087    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      888394.0 ave      888394 max      888394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 888394
Ave neighs/atom = 222.09850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 293.104770752788, Press = -3.78797729846724
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17491.403   -17491.403   -17641.154   -17641.154    289.70251    289.70251    43966.618    43966.618   -2062.6789   -2062.6789 
   20000    -17494.79    -17494.79   -17645.787   -17645.787    292.11329    292.11329    43940.126    43940.126   -1165.5198   -1165.5198 
Loop time of 33.5995 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.571 ns/day, 9.333 hours/ns, 29.762 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    | 33.22      | 33.22      | 33.22      |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061468   | 0.061468   | 0.061468   |   0.0 |  0.18
Output  | 0.00010111 | 0.00010111 | 0.00010111 |   0.0 |  0.00
Modify  | 0.27692    | 0.27692    | 0.27692    |   0.0 |  0.82
Other   |            | 0.04064    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      888236.0 ave      888236 max      888236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 888236
Ave neighs/atom = 222.05900
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 = 293.091656248688, Press = -2.26324486638331
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -17494.79    -17494.79   -17645.787   -17645.787    292.11329    292.11329    43940.126    43940.126   -1165.5198   -1165.5198 
   21000   -17487.459   -17487.459   -17641.258   -17641.258    297.53447    297.53447    43941.044    43941.044   -869.07218   -869.07218 
Loop time of 33.6489 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.568 ns/day, 9.347 hours/ns, 29.719 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    | 33.269     | 33.269     | 33.269     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061235   | 0.061235   | 0.061235   |   0.0 |  0.18
Output  | 6.9719e-05 | 6.9719e-05 | 6.9719e-05 |   0.0 |  0.00
Modify  | 0.27729    | 0.27729    | 0.27729    |   0.0 |  0.82
Other   |            | 0.04093    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      888986.0 ave      888986 max      888986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 888986
Ave neighs/atom = 222.24650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 293.023165699371, Press = -1.93150543421488
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17487.459   -17487.459   -17641.258   -17641.258    297.53447    297.53447    43941.044    43941.044   -869.07218   -869.07218 
   22000   -17496.626   -17496.626   -17644.724   -17644.724    286.50597    286.50597    43930.701    43930.701   -852.30643   -852.30643 
Loop time of 33.7047 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.563 ns/day, 9.362 hours/ns, 29.669 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    | 33.325     | 33.325     | 33.325     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061518   | 0.061518   | 0.061518   |   0.0 |  0.18
Output  | 6.7901e-05 | 6.7901e-05 | 6.7901e-05 |   0.0 |  0.00
Modify  | 0.27713    | 0.27713    | 0.27713    |   0.0 |  0.82
Other   |            | 0.04093    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      888264.0 ave      888264 max      888264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 888264
Ave neighs/atom = 222.06600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 292.990144725019, Press = -1.10617970514279
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17496.626   -17496.626   -17644.724   -17644.724    286.50597    286.50597    43930.701    43930.701   -852.30643   -852.30643 
   23000   -17487.405   -17487.405    -17640.97    -17640.97    297.08148    297.08148    43977.611    43977.611   -2312.9522   -2312.9522 
Loop time of 33.6419 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.568 ns/day, 9.345 hours/ns, 29.725 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    | 33.262     | 33.262     | 33.262     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061567   | 0.061567   | 0.061567   |   0.0 |  0.18
Output  | 7.8178e-05 | 7.8178e-05 | 7.8178e-05 |   0.0 |  0.00
Modify  | 0.27759    | 0.27759    | 0.27759    |   0.0 |  0.83
Other   |            | 0.0407     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      888794.0 ave      888794 max      888794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 888794
Ave neighs/atom = 222.19850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 292.937714083021, Press = -0.380898979977749
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17487.405   -17487.405    -17640.97    -17640.97    297.08148    297.08148    43977.611    43977.611   -2312.9522   -2312.9522 
   24000   -17494.582   -17494.582   -17643.769   -17643.769    288.61134    288.61134    43977.395    43977.395   -2620.6953   -2620.6953 
Loop time of 33.7766 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.558 ns/day, 9.382 hours/ns, 29.606 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.394     | 33.394     | 33.394     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061818   | 0.061818   | 0.061818   |   0.0 |  0.18
Output  | 9.645e-05  | 9.645e-05  | 9.645e-05  |   0.0 |  0.00
Modify  | 0.27909    | 0.27909    | 0.27909    |   0.0 |  0.83
Other   |            | 0.04124    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      888336.0 ave      888336 max      888336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 888336
Ave neighs/atom = 222.08400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 292.868644710313, Press = 0.545280900394217
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17494.582   -17494.582   -17643.769   -17643.769    288.61134    288.61134    43977.395    43977.395   -2620.6953   -2620.6953 
   25000   -17487.353   -17487.353   -17641.891   -17641.891    298.96498    298.96498    43956.347    43956.347   -1608.6632   -1608.6632 
Loop time of 33.7359 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.561 ns/day, 9.371 hours/ns, 29.642 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.356     | 33.356     | 33.356     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06167    | 0.06167    | 0.06167    |   0.0 |  0.18
Output  | 7.8384e-05 | 7.8384e-05 | 7.8384e-05 |   0.0 |  0.00
Modify  | 0.27755    | 0.27755    | 0.27755    |   0.0 |  0.82
Other   |            | 0.04079    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      888426.0 ave      888426 max      888426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 888426
Ave neighs/atom = 222.10650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 292.825677085149, Press = -0.0900983734716509
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17487.353   -17487.353   -17641.891   -17641.891    298.96498    298.96498    43956.347    43956.347   -1608.6632   -1608.6632 
   26000   -17493.259   -17493.259   -17644.041   -17644.041    291.69844    291.69844    43937.597    43937.597   -1077.4512   -1077.4512 
Loop time of 33.7875 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.557 ns/day, 9.385 hours/ns, 29.597 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    | 33.407     | 33.407     | 33.407     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061744   | 0.061744   | 0.061744   |   0.0 |  0.18
Output  | 6.9039e-05 | 6.9039e-05 | 6.9039e-05 |   0.0 |  0.00
Modify  | 0.27801    | 0.27801    | 0.27801    |   0.0 |  0.82
Other   |            | 0.04102    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      888250.0 ave      888250 max      888250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 888250
Ave neighs/atom = 222.06250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 292.817295401518, Press = -0.151994913209731
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17493.259   -17493.259   -17644.041   -17644.041    291.69844    291.69844    43937.597    43937.597   -1077.4512   -1077.4512 
   27000   -17487.469   -17487.469   -17639.969   -17639.969     295.0225     295.0225    43942.894    43942.894   -983.78708   -983.78708 
Loop time of 33.7327 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.561 ns/day, 9.370 hours/ns, 29.645 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.352     | 33.352     | 33.352     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061288   | 0.061288   | 0.061288   |   0.0 |  0.18
Output  | 0.00010026 | 0.00010026 | 0.00010026 |   0.0 |  0.00
Modify  | 0.27784    | 0.27784    | 0.27784    |   0.0 |  0.82
Other   |            | 0.04112    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      888910.0 ave      888910 max      888910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 888910
Ave neighs/atom = 222.22750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 292.785503725626, Press = 0.268988334038573
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17487.469   -17487.469   -17639.969   -17639.969     295.0225     295.0225    43942.894    43942.894   -983.78708   -983.78708 
   28000   -17487.819   -17487.819    -17638.97    -17638.97    292.41273    292.41273    43934.564    43934.564   -624.67788   -624.67788 
Loop time of 33.6662 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.566 ns/day, 9.352 hours/ns, 29.703 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    | 33.287     | 33.287     | 33.287     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061532   | 0.061532   | 0.061532   |   0.0 |  0.18
Output  | 6.9234e-05 | 6.9234e-05 | 6.9234e-05 |   0.0 |  0.00
Modify  | 0.27704    | 0.27704    | 0.27704    |   0.0 |  0.82
Other   |            | 0.04086    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      888374.0 ave      888374 max      888374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 888374
Ave neighs/atom = 222.09350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 292.801887656792, Press = 0.790705700061063
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17487.819   -17487.819    -17638.97    -17638.97    292.41273    292.41273    43934.564    43934.564   -624.67788   -624.67788 
   29000   -17490.425   -17490.425   -17641.395   -17641.395    292.06277    292.06277    43920.988    43920.988   -175.87668   -175.87668 
Loop time of 33.6615 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.567 ns/day, 9.350 hours/ns, 29.707 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.281     | 33.281     | 33.281     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061675   | 0.061675   | 0.061675   |   0.0 |  0.18
Output  | 6.9062e-05 | 6.9062e-05 | 6.9062e-05 |   0.0 |  0.00
Modify  | 0.27798    | 0.27798    | 0.27798    |   0.0 |  0.83
Other   |            | 0.04095    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      888792.0 ave      888792 max      888792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 888792
Ave neighs/atom = 222.19800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 292.877433864432, Press = -0.0769734925542324
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17490.425   -17490.425   -17641.395   -17641.395    292.06277    292.06277    43920.988    43920.988   -175.87668   -175.87668 
   30000   -17489.713   -17489.713   -17641.163   -17641.163    292.98977    292.98977    43920.329    43920.329   -204.79461   -204.79461 
Loop time of 33.6331 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.569 ns/day, 9.343 hours/ns, 29.733 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    | 33.253     | 33.253     | 33.253     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061428   | 0.061428   | 0.061428   |   0.0 |  0.18
Output  | 7.1043e-05 | 7.1043e-05 | 7.1043e-05 |   0.0 |  0.00
Modify  | 0.27824    | 0.27824    | 0.27824    |   0.0 |  0.83
Other   |            | 0.04078    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      888762.0 ave      888762 max      888762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 888762
Ave neighs/atom = 222.19050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 292.834591672591, Press = -0.0432668717025347
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17489.713   -17489.713   -17641.163   -17641.163    292.98977    292.98977    43920.329    43920.329   -204.79461   -204.79461 
   31000   -17491.118   -17491.118   -17643.726   -17643.726    295.23032    295.23032    43926.644    43926.644   -549.30989   -549.30989 
Loop time of 33.6277 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.569 ns/day, 9.341 hours/ns, 29.737 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    | 33.247     | 33.247     | 33.247     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061714   | 0.061714   | 0.061714   |   0.0 |  0.18
Output  | 9.9253e-05 | 9.9253e-05 | 9.9253e-05 |   0.0 |  0.00
Modify  | 0.27835    | 0.27835    | 0.27835    |   0.0 |  0.83
Other   |            | 0.04081    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      888682.0 ave      888682 max      888682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 888682
Ave neighs/atom = 222.17050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 292.844854802212, Press = -0.222633956496156
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17491.118   -17491.118   -17643.726   -17643.726    295.23032    295.23032    43926.644    43926.644   -549.30989   -549.30989 
   32000   -17491.348   -17491.348   -17642.224   -17642.224    291.87991    291.87991    43930.886    43930.886   -647.32938   -647.32938 
Loop time of 38.2442 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.259 ns/day, 10.623 hours/ns, 26.148 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.813     | 37.813     | 37.813     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069723   | 0.069723   | 0.069723   |   0.0 |  0.18
Output  | 0.00011233 | 0.00011233 | 0.00011233 |   0.0 |  0.00
Modify  | 0.31522    | 0.31522    | 0.31522    |   0.0 |  0.82
Other   |            | 0.04652    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      888862.0 ave      888862 max      888862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 888862
Ave neighs/atom = 222.21550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 292.837547996371, Press = 0.533353071117792
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17491.348   -17491.348   -17642.224   -17642.224    291.87991    291.87991    43930.886    43930.886   -647.32938   -647.32938 
   33000   -17492.904   -17492.904   -17643.368   -17643.368    291.08192    291.08192    43935.034    43935.034   -1021.6273   -1021.6273 
Loop time of 33.6485 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.568 ns/day, 9.347 hours/ns, 29.719 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    | 33.271     | 33.271     | 33.271     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061413   | 0.061413   | 0.061413   |   0.0 |  0.18
Output  | 6.7653e-05 | 6.7653e-05 | 6.7653e-05 |   0.0 |  0.00
Modify  | 0.27622    | 0.27622    | 0.27622    |   0.0 |  0.82
Other   |            | 0.03992    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      888708.0 ave      888708 max      888708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 888708
Ave neighs/atom = 222.17700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 292.769566791068, Press = 1.67628184325903
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -17492.904   -17492.904   -17643.368   -17643.368    291.08192    291.08192    43935.034    43935.034   -1021.6273   -1021.6273 
   34000   -17490.941   -17490.941   -17643.722   -17643.722    295.56549    295.56549    43921.529    43921.529    -390.5878    -390.5878 
Loop time of 35.2045 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.454 ns/day, 9.779 hours/ns, 28.405 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.807     | 34.807     | 34.807     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064656   | 0.064656   | 0.064656   |   0.0 |  0.18
Output  | 0.0001085  | 0.0001085  | 0.0001085  |   0.0 |  0.00
Modify  | 0.29043    | 0.29043    | 0.29043    |   0.0 |  0.82
Other   |            | 0.04271    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      888702.0 ave      888702 max      888702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 888702
Ave neighs/atom = 222.17550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 292.767055799522, Press = 1.20325710511943
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17490.941   -17490.941   -17643.722   -17643.722    295.56549    295.56549    43921.529    43921.529    -390.5878    -390.5878 
   35000   -17487.833   -17487.833   -17638.761   -17638.761    291.98076    291.98076    43917.254    43917.254    30.836955    30.836955 
Loop time of 33.6579 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.567 ns/day, 9.349 hours/ns, 29.711 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    | 33.277     | 33.277     | 33.277     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061866   | 0.061866   | 0.061866   |   0.0 |  0.18
Output  | 6.9828e-05 | 6.9828e-05 | 6.9828e-05 |   0.0 |  0.00
Modify  | 0.27798    | 0.27798    | 0.27798    |   0.0 |  0.83
Other   |            | 0.04127    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      889000.0 ave      889000 max      889000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889000
Ave neighs/atom = 222.25000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 292.753785156133, Press = 0.264813300076452
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -17487.833   -17487.833   -17638.761   -17638.761    291.98076    291.98076    43917.254    43917.254    30.836955    30.836955 
   36000   -17490.215   -17490.215   -17642.765   -17642.765    295.11696    295.11696    43907.162    43907.162    183.07353    183.07353 
Loop time of 33.6464 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.568 ns/day, 9.346 hours/ns, 29.721 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    | 33.265     | 33.265     | 33.265     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061722   | 0.061722   | 0.061722   |   0.0 |  0.18
Output  | 0.0001009  | 0.0001009  | 0.0001009  |   0.0 |  0.00
Modify  | 0.27798    | 0.27798    | 0.27798    |   0.0 |  0.83
Other   |            | 0.0412     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      888678.0 ave      888678 max      888678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 888678
Ave neighs/atom = 222.16950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 292.768314435984, Press = 0.230365754104182
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -17490.215   -17490.215   -17642.765   -17642.765    295.11696    295.11696    43907.162    43907.162    183.07353    183.07353 
   37000   -17488.312   -17488.312   -17641.197   -17641.197    295.76665    295.76665    43898.105    43898.105    680.40921    680.40921 
Loop time of 33.5555 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.575 ns/day, 9.321 hours/ns, 29.801 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    | 33.177     | 33.177     | 33.177     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061158   | 0.061158   | 0.061158   |   0.0 |  0.18
Output  | 6.7404e-05 | 6.7404e-05 | 6.7404e-05 |   0.0 |  0.00
Modify  | 0.27651    | 0.27651    | 0.27651    |   0.0 |  0.82
Other   |            | 0.04071    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      889334.0 ave      889334 max      889334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889334
Ave neighs/atom = 222.33350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 292.791984333317, Press = -0.0105063529486731
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -17488.312   -17488.312   -17641.197   -17641.197    295.76665    295.76665    43898.105    43898.105    680.40921    680.40921 
   38000   -17494.337   -17494.337    -17643.67    -17643.67    288.89453    288.89453     43870.61     43870.61    1523.1961    1523.1961 
Loop time of 33.6834 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.565 ns/day, 9.356 hours/ns, 29.688 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    | 33.304     | 33.304     | 33.304     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061464   | 0.061464   | 0.061464   |   0.0 |  0.18
Output  | 0.00010113 | 0.00010113 | 0.00010113 |   0.0 |  0.00
Modify  | 0.2775     | 0.2775     | 0.2775     |   0.0 |  0.82
Other   |            | 0.04072    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      889146.0 ave      889146 max      889146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889146
Ave neighs/atom = 222.28650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 292.772737560731, Press = 0.247305051749226
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -17494.337   -17494.337    -17643.67    -17643.67    288.89453    288.89453     43870.61     43870.61    1523.1961    1523.1961 
   39000   -17489.958   -17489.958   -17640.291   -17640.291    290.82787    290.82787    43845.568    43845.568    2690.2077    2690.2077 
Loop time of 33.5804 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.573 ns/day, 9.328 hours/ns, 29.779 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    | 33.201     | 33.201     | 33.201     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06133    | 0.06133    | 0.06133    |   0.0 |  0.18
Output  | 0.00010116 | 0.00010116 | 0.00010116 |   0.0 |  0.00
Modify  | 0.27682    | 0.27682    | 0.27682    |   0.0 |  0.82
Other   |            | 0.04099    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      889596.0 ave      889596 max      889596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889596
Ave neighs/atom = 222.39900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 292.742795608225, Press = 0.684044207378598
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -17489.958   -17489.958   -17640.291   -17640.291    290.82787    290.82787    43845.568    43845.568    2690.2077    2690.2077 
   40000   -17489.476   -17489.476   -17639.982   -17639.982    291.16453    291.16453    43829.819    43829.819    3355.6443    3355.6443 
Loop time of 33.6438 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.568 ns/day, 9.346 hours/ns, 29.723 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    | 33.264     | 33.264     | 33.264     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061632   | 0.061632   | 0.061632   |   0.0 |  0.18
Output  | 6.9614e-05 | 6.9614e-05 | 6.9614e-05 |   0.0 |  0.00
Modify  | 0.2771     | 0.2771     | 0.2771     |   0.0 |  0.82
Other   |            | 0.04075    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      889616.0 ave      889616 max      889616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889616
Ave neighs/atom = 222.40400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 292.778704763352, Press = 0.295887691806918
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -17489.476   -17489.476   -17639.982   -17639.982    291.16453    291.16453    43829.819    43829.819    3355.6443    3355.6443 
   41000   -17487.792   -17487.792    -17642.08    -17642.08    298.48153    298.48153    43882.524    43882.524    1256.7728    1256.7728 
Loop time of 33.734 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.561 ns/day, 9.371 hours/ns, 29.644 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    | 33.353     | 33.353     | 33.353     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061817   | 0.061817   | 0.061817   |   0.0 |  0.18
Output  | 6.9202e-05 | 6.9202e-05 | 6.9202e-05 |   0.0 |  0.00
Modify  | 0.2777     | 0.2777     | 0.2777     |   0.0 |  0.82
Other   |            | 0.04102    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      889484.0 ave      889484 max      889484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889484
Ave neighs/atom = 222.37100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 292.794391147214, Press = -0.228467130503411
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -17487.792   -17487.792    -17642.08    -17642.08    298.48153    298.48153    43882.524    43882.524    1256.7728    1256.7728 
   42000    -17490.34    -17490.34   -17641.642   -17641.642    292.70337    292.70337     43894.47     43894.47    680.25803    680.25803 
Loop time of 35.3966 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.441 ns/day, 9.832 hours/ns, 28.251 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.965     | 34.965     | 34.965     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066649   | 0.066649   | 0.066649   |   0.0 |  0.19
Output  | 6.84e-05   | 6.84e-05   | 6.84e-05   |   0.0 |  0.00
Modify  | 0.30727    | 0.30727    | 0.30727    |   0.0 |  0.87
Other   |            | 0.05725    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      889156.0 ave      889156 max      889156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889156
Ave neighs/atom = 222.28900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 292.861537706816, Press = -0.542514366217016
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000    -17490.34    -17490.34   -17641.642   -17641.642    292.70337    292.70337     43894.47     43894.47    680.25803    680.25803 
   43000   -17486.083   -17486.083   -17643.403   -17643.403    304.34673    304.34673    43889.249    43889.249     934.5247     934.5247 
Loop time of 33.5802 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.573 ns/day, 9.328 hours/ns, 29.779 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    | 33.206     | 33.206     | 33.206     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060922   | 0.060922   | 0.060922   |   0.0 |  0.18
Output  | 9.0511e-05 | 9.0511e-05 | 9.0511e-05 |   0.0 |  0.00
Modify  | 0.27465    | 0.27465    | 0.27465    |   0.0 |  0.82
Other   |            | 0.0385     |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      888896.0 ave      888896 max      888896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 888896
Ave neighs/atom = 222.22400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 292.881753819423, Press = -0.632237106237671
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -17486.083   -17486.083   -17643.403   -17643.403    304.34673    304.34673    43889.249    43889.249     934.5247     934.5247 
   44000    -17492.37    -17492.37   -17642.858   -17642.858    291.12886    291.12886     43858.94     43858.94    2084.9284    2084.9284 
Loop time of 33.4971 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.579 ns/day, 9.305 hours/ns, 29.853 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    | 33.124     | 33.124     | 33.124     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060966   | 0.060966   | 0.060966   |   0.0 |  0.18
Output  | 6.7909e-05 | 6.7909e-05 | 6.7909e-05 |   0.0 |  0.00
Modify  | 0.27432    | 0.27432    | 0.27432    |   0.0 |  0.82
Other   |            | 0.03813    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      889046.0 ave      889046 max      889046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889046
Ave neighs/atom = 222.26150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 292.914243831786, Press = -0.6469643124896
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000    -17492.37    -17492.37   -17642.858   -17642.858    291.12886    291.12886     43858.94     43858.94    2084.9284    2084.9284 
   45000   -17487.268   -17487.268   -17640.839   -17640.839    297.09321    297.09321    43840.505    43840.505    3012.5261    3012.5261 
Loop time of 33.5846 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.573 ns/day, 9.329 hours/ns, 29.776 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    | 33.211     | 33.211     | 33.211     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061165   | 0.061165   | 0.061165   |   0.0 |  0.18
Output  | 9.4016e-05 | 9.4016e-05 | 9.4016e-05 |   0.0 |  0.00
Modify  | 0.27456    | 0.27456    | 0.27456    |   0.0 |  0.82
Other   |            | 0.03785    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      889296.0 ave      889296 max      889296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889296
Ave neighs/atom = 222.32400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 292.948443933853, Press = -0.854314264564478
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -17487.268   -17487.268   -17640.839   -17640.839    297.09321    297.09321    43840.505    43840.505    3012.5261    3012.5261 
   46000   -17493.204   -17493.204   -17642.268   -17642.268    288.37447    288.37447    43856.258    43856.258    2129.9838    2129.9838 
Loop time of 33.6554 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.567 ns/day, 9.349 hours/ns, 29.713 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    | 33.281     | 33.281     | 33.281     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061506   | 0.061506   | 0.061506   |   0.0 |  0.18
Output  | 6.8358e-05 | 6.8358e-05 | 6.8358e-05 |   0.0 |  0.00
Modify  | 0.27512    | 0.27512    | 0.27512    |   0.0 |  0.82
Other   |            | 0.03807    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      889628.0 ave      889628 max      889628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889628
Ave neighs/atom = 222.40700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 292.963260086124, Press = -0.999891291275933
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -17493.204   -17493.204   -17642.268   -17642.268    288.37447    288.37447    43856.258    43856.258    2129.9838    2129.9838 
   47000   -17488.964   -17488.964   -17638.976   -17638.976    290.20914    290.20914    43874.796    43874.796    1621.7588    1621.7588 
Loop time of 33.5804 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.573 ns/day, 9.328 hours/ns, 29.779 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    | 33.206     | 33.206     | 33.206     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061494   | 0.061494   | 0.061494   |   0.0 |  0.18
Output  | 6.9386e-05 | 6.9386e-05 | 6.9386e-05 |   0.0 |  0.00
Modify  | 0.27462    | 0.27462    | 0.27462    |   0.0 |  0.82
Other   |            | 0.03797    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      889544.0 ave      889544 max      889544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889544
Ave neighs/atom = 222.38600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 292.975861094738, Press = -0.937308144562412
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -17488.964   -17488.964   -17638.976   -17638.976    290.20914    290.20914    43874.796    43874.796    1621.7588    1621.7588 
   48000   -17492.015   -17492.015   -17642.998   -17642.998    292.08829    292.08829    43875.052    43875.052    1461.8985    1461.8985 
Loop time of 33.5826 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.573 ns/day, 9.329 hours/ns, 29.777 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    | 33.209     | 33.209     | 33.209     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061142   | 0.061142   | 0.061142   |   0.0 |  0.18
Output  | 9.382e-05  | 9.382e-05  | 9.382e-05  |   0.0 |  0.00
Modify  | 0.27398    | 0.27398    | 0.27398    |   0.0 |  0.82
Other   |            | 0.03828    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      889058.0 ave      889058 max      889058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889058
Ave neighs/atom = 222.26450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 292.95771749791, Press = -0.907189210944953
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -17492.015   -17492.015   -17642.998   -17642.998    292.08829    292.08829    43875.052    43875.052    1461.8985    1461.8985 
   49000   -17490.081   -17490.081   -17643.642   -17643.642    297.07375    297.07375    43885.842    43885.842    945.75661    945.75661 
Loop time of 33.6842 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.565 ns/day, 9.357 hours/ns, 29.688 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    | 33.31      | 33.31      | 33.31      |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061317   | 0.061317   | 0.061317   |   0.0 |  0.18
Output  | 6.9087e-05 | 6.9087e-05 | 6.9087e-05 |   0.0 |  0.00
Modify  | 0.2748     | 0.2748     | 0.2748     |   0.0 |  0.82
Other   |            | 0.03815    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      889230.0 ave      889230 max      889230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889230
Ave neighs/atom = 222.30750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 292.99349068912, Press = -1.18901759424982
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -17490.081   -17490.081   -17643.642   -17643.642    297.07375    297.07375    43885.842    43885.842    945.75661    945.75661 
   50000    -17487.38    -17487.38   -17639.526   -17639.526    294.33572    294.33572    43896.353    43896.353     779.2705     779.2705 
Loop time of 33.5664 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.574 ns/day, 9.324 hours/ns, 29.792 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    | 33.193     | 33.193     | 33.193     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061124   | 0.061124   | 0.061124   |   0.0 |  0.18
Output  | 9.5496e-05 | 9.5496e-05 | 9.5496e-05 |   0.0 |  0.00
Modify  | 0.27405    | 0.27405    | 0.27405    |   0.0 |  0.82
Other   |            | 0.0381     |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      889306.0 ave      889306 max      889306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889306
Ave neighs/atom = 222.32650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 293.009022295517, Press = -0.911445175617894
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   50000    -17487.38    -17487.38   -17639.526   -17639.526    294.33572    294.33572    43896.353    43896.353     779.2705     779.2705 
   51000   -17490.911   -17490.911   -17643.374   -17643.374    294.94984    294.94984    43896.565    43896.565    682.91475    682.91475 
Loop time of 33.4734 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.581 ns/day, 9.298 hours/ns, 29.874 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    | 33.1       | 33.1       | 33.1       |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06115    | 0.06115    | 0.06115    |   0.0 |  0.18
Output  | 6.7642e-05 | 6.7642e-05 | 6.7642e-05 |   0.0 |  0.00
Modify  | 0.27329    | 0.27329    | 0.27329    |   0.0 |  0.82
Other   |            | 0.03836    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      888820.0 ave      888820 max      888820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 888820
Ave neighs/atom = 222.20500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 293.055946586089, Press = -0.81805616460015
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   51000   -17490.911   -17490.911   -17643.374   -17643.374    294.94984    294.94984    43896.565    43896.565    682.91475    682.91475 
   52000   -17485.124   -17485.124   -17639.424   -17639.424    298.50409    298.50409    43899.583    43899.583     866.3071     866.3071 
Loop time of 33.4615 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.582 ns/day, 9.295 hours/ns, 29.885 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    | 33.09      | 33.09      | 33.09      |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060959   | 0.060959   | 0.060959   |   0.0 |  0.18
Output  | 6.9104e-05 | 6.9104e-05 | 6.9104e-05 |   0.0 |  0.00
Modify  | 0.27269    | 0.27269    | 0.27269    |   0.0 |  0.81
Other   |            | 0.03785    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      889128.0 ave      889128 max      889128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889128
Ave neighs/atom = 222.28200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 293.076309748243, Press = -1.00624800581712
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   52000   -17485.124   -17485.124   -17639.424   -17639.424    298.50409    298.50409    43899.583    43899.583     866.3071     866.3071 
   53000   -17489.939   -17489.939   -17644.232   -17644.232    298.49157    298.49157    43878.297    43878.297    1442.6704    1442.6704 
Loop time of 33.4234 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.585 ns/day, 9.284 hours/ns, 29.919 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    | 33.053     | 33.053     | 33.053     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060843   | 0.060843   | 0.060843   |   0.0 |  0.18
Output  | 6.7658e-05 | 6.7658e-05 | 6.7658e-05 |   0.0 |  0.00
Modify  | 0.2718     | 0.2718     | 0.2718     |   0.0 |  0.81
Other   |            | 0.03726    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      888838.0 ave      888838 max      888838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 888838
Ave neighs/atom = 222.20950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 293.078800266459, Press = -1.09033739089363
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   53000   -17489.939   -17489.939   -17644.232   -17644.232    298.49157    298.49157    43878.297    43878.297    1442.6704    1442.6704 
   54000   -17493.295   -17493.295   -17641.806   -17641.806    287.30475    287.30475    43857.304    43857.304    2157.1756    2157.1756 
Loop time of 33.4023 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.587 ns/day, 9.278 hours/ns, 29.938 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    | 33.034     | 33.034     | 33.034     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060554   | 0.060554   | 0.060554   |   0.0 |  0.18
Output  | 9.4914e-05 | 9.4914e-05 | 9.4914e-05 |   0.0 |  0.00
Modify  | 0.27092    | 0.27092    | 0.27092    |   0.0 |  0.81
Other   |            | 0.03708    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      889436.0 ave      889436 max      889436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889436
Ave neighs/atom = 222.35900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 293.062035112535, Press = -1.65977372826692
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   54000   -17493.295   -17493.295   -17641.806   -17641.806    287.30475    287.30475    43857.304    43857.304    2157.1756    2157.1756 
   55000   -17488.441   -17488.441   -17640.481   -17640.481     294.1325     294.1325     43889.36     43889.36    1092.0049    1092.0049 
Loop time of 33.4603 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.582 ns/day, 9.295 hours/ns, 29.886 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    | 33.092     | 33.092     | 33.092     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060498   | 0.060498   | 0.060498   |   0.0 |  0.18
Output  | 6.8616e-05 | 6.8616e-05 | 6.8616e-05 |   0.0 |  0.00
Modify  | 0.27105    | 0.27105    | 0.27105    |   0.0 |  0.81
Other   |            | 0.03707    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      889504.0 ave      889504 max      889504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889504
Ave neighs/atom = 222.37600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 293.024353327875, Press = -1.24013702290222
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   55000   -17488.441   -17488.441   -17640.481   -17640.481     294.1325     294.1325     43889.36     43889.36    1092.0049    1092.0049 
   56000   -17492.125   -17492.125   -17644.944   -17644.944    295.63886    295.63886    43902.855    43902.855    362.36433    362.36433 
Loop time of 33.4789 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.581 ns/day, 9.300 hours/ns, 29.870 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    | 33.109     | 33.109     | 33.109     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060742   | 0.060742   | 0.060742   |   0.0 |  0.18
Output  | 6.8305e-05 | 6.8305e-05 | 6.8305e-05 |   0.0 |  0.00
Modify  | 0.27167    | 0.27167    | 0.27167    |   0.0 |  0.81
Other   |            | 0.03752    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      889172.0 ave      889172 max      889172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889172
Ave neighs/atom = 222.29300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 293.019230817317, Press = -0.610360549888018
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   56000   -17492.125   -17492.125   -17644.944   -17644.944    295.63886    295.63886    43902.855    43902.855    362.36433    362.36433 
   57000   -17490.034   -17490.034   -17641.841   -17641.841    293.68175    293.68175    43923.099    43923.099   -364.04947   -364.04947 
Loop time of 33.385 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.588 ns/day, 9.274 hours/ns, 29.954 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.017     | 33.017     | 33.017     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060612   | 0.060612   | 0.060612   |   0.0 |  0.18
Output  | 0.00010574 | 0.00010574 | 0.00010574 |   0.0 |  0.00
Modify  | 0.27032    | 0.27032    | 0.27032    |   0.0 |  0.81
Other   |            | 0.03688    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      889080.0 ave      889080 max      889080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889080
Ave neighs/atom = 222.27000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 293.054387604926, Press = -0.758682682136524
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   57000   -17490.034   -17490.034   -17641.841   -17641.841    293.68175    293.68175    43923.099    43923.099   -364.04947   -364.04947 
   58000   -17485.042   -17485.042   -17637.065   -17637.065    294.09851    294.09851    43942.892    43942.892   -927.64329   -927.64329 
Loop time of 33.5015 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.579 ns/day, 9.306 hours/ns, 29.849 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    | 33.131     | 33.131     | 33.131     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060794   | 0.060794   | 0.060794   |   0.0 |  0.18
Output  | 7.0222e-05 | 7.0222e-05 | 7.0222e-05 |   0.0 |  0.00
Modify  | 0.27199    | 0.27199    | 0.27199    |   0.0 |  0.81
Other   |            | 0.0373     |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      888572.0 ave      888572 max      888572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 888572
Ave neighs/atom = 222.14300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 293.075164132536, Press = -0.859603431470993
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   58000   -17485.042   -17485.042   -17637.065   -17637.065    294.09851    294.09851    43942.892    43942.892   -927.64329   -927.64329 
   59000   -17492.608   -17492.608   -17640.599   -17640.599    286.29771    286.29771     43956.18     43956.18   -1736.0504   -1736.0504 
Loop time of 33.5672 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.574 ns/day, 9.324 hours/ns, 29.791 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    | 33.196     | 33.196     | 33.196     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061035   | 0.061035   | 0.061035   |   0.0 |  0.18
Output  | 6.9827e-05 | 6.9827e-05 | 6.9827e-05 |   0.0 |  0.00
Modify  | 0.27266    | 0.27266    | 0.27266    |   0.0 |  0.81
Other   |            | 0.03785    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      888304.0 ave      888304 max      888304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 888304
Ave neighs/atom = 222.07600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 293.096415868451, Press = -1.28874626704332
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   59000   -17492.608   -17492.608   -17640.599   -17640.599    286.29771    286.29771     43956.18     43956.18   -1736.0504   -1736.0504 
   60000   -17487.595   -17487.595   -17638.313   -17638.313     291.5749     291.5749    43971.514    43971.514   -2086.1102   -2086.1102 
Loop time of 33.484 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.580 ns/day, 9.301 hours/ns, 29.865 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    | 33.111     | 33.111     | 33.111     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060886   | 0.060886   | 0.060886   |   0.0 |  0.18
Output  | 6.9297e-05 | 6.9297e-05 | 6.9297e-05 |   0.0 |  0.00
Modify  | 0.27313    | 0.27313    | 0.27313    |   0.0 |  0.82
Other   |            | 0.03859    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      888258.0 ave      888258 max      888258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 888258
Ave neighs/atom = 222.06450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 293.110288609311, Press = -1.0425171220407
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   60000   -17487.595   -17487.595   -17638.313   -17638.313     291.5749     291.5749    43971.514    43971.514   -2086.1102   -2086.1102 
   61000    -17487.59    -17487.59   -17641.414   -17641.414    297.58375    297.58375    43968.459    43968.459   -2023.0265   -2023.0265 
Loop time of 33.4422 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.584 ns/day, 9.289 hours/ns, 29.902 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    | 33.072     | 33.072     | 33.072     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0607     | 0.0607     | 0.0607     |   0.0 |  0.18
Output  | 9.313e-05  | 9.313e-05  | 9.313e-05  |   0.0 |  0.00
Modify  | 0.27203    | 0.27203    | 0.27203    |   0.0 |  0.81
Other   |            | 0.0375     |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      888114.0 ave      888114 max      888114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 888114
Ave neighs/atom = 222.02850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 293.10826978097, Press = -0.602902294040865
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   61000    -17487.59    -17487.59   -17641.414   -17641.414    297.58375    297.58375    43968.459    43968.459   -2023.0265   -2023.0265 
   62000   -17487.376   -17487.376   -17640.804   -17640.804    296.81724    296.81724    43962.096    43962.096   -1808.7644   -1808.7644 
Loop time of 33.5183 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.578 ns/day, 9.311 hours/ns, 29.834 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    | 33.148     | 33.148     | 33.148     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061115   | 0.061115   | 0.061115   |   0.0 |  0.18
Output  | 6.7182e-05 | 6.7182e-05 | 6.7182e-05 |   0.0 |  0.00
Modify  | 0.27202    | 0.27202    | 0.27202    |   0.0 |  0.81
Other   |            | 0.03729    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      888044.0 ave      888044 max      888044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 888044
Ave neighs/atom = 222.01100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 293.129652901153, Press = -0.50814559706566
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   62000   -17487.376   -17487.376   -17640.804   -17640.804    296.81724    296.81724    43962.096    43962.096   -1808.7644   -1808.7644 
   63000   -17489.934   -17489.934   -17642.856   -17642.856    295.83828    295.83828    43951.433    43951.433   -1551.8602   -1551.8602 
Loop time of 33.7609 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.559 ns/day, 9.378 hours/ns, 29.620 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.387     | 33.387     | 33.387     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061201   | 0.061201   | 0.061201   |   0.0 |  0.18
Output  | 9.2171e-05 | 9.2171e-05 | 9.2171e-05 |   0.0 |  0.00
Modify  | 0.27497    | 0.27497    | 0.27497    |   0.0 |  0.81
Other   |            | 0.03785    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      887926.0 ave      887926 max      887926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 887926
Ave neighs/atom = 221.98150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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 = 293.120582914808, Press = -0.282238338387332
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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   63000   -17489.934   -17489.934   -17642.856   -17642.856    295.83828    295.83828    43951.433    43951.433   -1551.8602   -1551.8602 
   64000   -17492.224   -17492.224   -17642.176   -17642.176    290.09214    290.09214    43942.934    43942.934    -1193.831    -1193.831 
Loop time of 33.487 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.580 ns/day, 9.302 hours/ns, 29.862 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    | 33.117     | 33.117     | 33.117     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060847   | 0.060847   | 0.060847   |   0.0 |  0.18
Output  | 9.2666e-05 | 9.2666e-05 | 9.2666e-05 |   0.0 |  0.00
Modify  | 0.27202    | 0.27202    | 0.27202    |   0.0 |  0.81
Other   |            | 0.03723    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      888490.0 ave      888490 max      888490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 888490
Ave neighs/atom = 222.12250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
43914.1135276939

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0