# 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 5.386678099632264*${_u_distance}
variable latticeconst_converted equal 5.386678099632264*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.38667809963226
Lattice spacing in x,y,z = 5.3866781 5.3866781 5.3866781
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 (53.866781 53.866781 53.866781)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si

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

kim interactions Si
#=== BEGIN kim interactions ==================================
pair_style kim SW_LeeHwang_2012LDA_Si__MO_517338295712_001
pair_coeff * * Si
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 156301.472854628    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 156301.472854628/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 156301.472854628/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 156301.472854628/(1*1*${_u_distance})
variable      V0_metal equal 156301.472854628/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 156301.472854628*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 156301.472854628 Angstroms^3

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

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_517338295712_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.307 | 4.307 | 4.307 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -23622.138   -23622.138    -23945.92    -23945.92       313.15       313.15    156301.47    156301.47    2212.6361    2212.6361 
    1000   -23269.308   -23269.308   -23600.824   -23600.824    320.63081    320.63081    157150.03    157150.03    722.65235    722.65235 
Loop time of 11.4258 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.562 ns/day, 3.174 hours/ns, 87.521 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.07      | 11.07      | 11.07      |   0.0 | 96.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041499   | 0.041499   | 0.041499   |   0.0 |  0.36
Output  | 4.65e-05   | 4.65e-05   | 4.65e-05   |   0.0 |  0.00
Modify  | 0.28337    | 0.28337    | 0.28337    |   0.0 |  2.48
Other   |            | 0.03057    |            |       |  0.27

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272000.0 ave      272000 max      272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 34.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -23269.308   -23269.308   -23600.824   -23600.824    320.63081    320.63081    157150.03    157150.03    722.65235    722.65235 
    2000   -23306.434   -23306.434   -23601.983   -23601.983    285.84477    285.84477    157180.99    157180.99    362.99357    362.99357 
Loop time of 12.2127 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.075 ns/day, 3.392 hours/ns, 81.882 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    | 11.865     | 11.865     | 11.865     |   0.0 | 97.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040765   | 0.040765   | 0.040765   |   0.0 |  0.33
Output  | 7.31e-05   | 7.31e-05   | 7.31e-05   |   0.0 |  0.00
Modify  | 0.27745    | 0.27745    | 0.27745    |   0.0 |  2.27
Other   |            | 0.02972    |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      278694.0 ave      278694 max      278694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278694
Ave neighs/atom = 34.836750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -23306.434   -23306.434   -23601.983   -23601.983    285.84477    285.84477    157180.99    157180.99    362.99357    362.99357 
    3000   -23284.932   -23284.932   -23606.234   -23606.234    310.75078    310.75078     157266.7     157266.7    87.492274    87.492274 
Loop time of 12.2615 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.046 ns/day, 3.406 hours/ns, 81.556 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    | 11.911     | 11.911     | 11.911     |   0.0 | 97.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041009   | 0.041009   | 0.041009   |   0.0 |  0.33
Output  | 4.24e-05   | 4.24e-05   | 4.24e-05   |   0.0 |  0.00
Modify  | 0.27949    | 0.27949    | 0.27949    |   0.0 |  2.28
Other   |            | 0.03017    |            |       |  0.25

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      278378.0 ave      278378 max      278378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278378
Ave neighs/atom = 34.797250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -23284.932   -23284.932   -23606.234   -23606.234    310.75078    310.75078     157266.7     157266.7    87.492274    87.492274 
    4000   -23297.942   -23297.942   -23606.716   -23606.716    298.63536    298.63536    157295.81    157295.81   -206.90848   -206.90848 
Loop time of 11.9791 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.213 ns/day, 3.328 hours/ns, 83.478 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.638     | 11.638     | 11.638     |   0.0 | 97.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039595   | 0.039595   | 0.039595   |   0.0 |  0.33
Output  | 4.44e-05   | 4.44e-05   | 4.44e-05   |   0.0 |  0.00
Modify  | 0.27276    | 0.27276    | 0.27276    |   0.0 |  2.28
Other   |            | 0.02904    |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      278484.0 ave      278484 max      278484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278484
Ave neighs/atom = 34.810500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -23297.942   -23297.942   -23606.716   -23606.716    298.63536    298.63536    157295.81    157295.81   -206.90848   -206.90848 
    5000   -23294.178   -23294.178   -23616.656   -23616.656    311.88925    311.88925    157329.84    157329.84   -232.18427   -232.18427 
Loop time of 12.286 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.032 ns/day, 3.413 hours/ns, 81.394 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.939     | 11.939     | 11.939     |   0.0 | 97.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04013    | 0.04013    | 0.04013    |   0.0 |  0.33
Output  | 4.48e-05   | 4.48e-05   | 4.48e-05   |   0.0 |  0.00
Modify  | 0.27748    | 0.27748    | 0.27748    |   0.0 |  2.26
Other   |            | 0.02927    |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      278572.0 ave      278572 max      278572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278572
Ave neighs/atom = 34.821500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 315.437807079336, Press = -534.648112611506
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -23294.178   -23294.178   -23616.656   -23616.656    311.88925    311.88925    157329.84    157329.84   -232.18427   -232.18427 
    6000   -23288.793   -23288.793   -23613.309   -23613.309    313.85996    313.85996    157327.03    157327.03   -88.421178   -88.421178 
Loop time of 12.268 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.043 ns/day, 3.408 hours/ns, 81.513 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.916     | 11.916     | 11.916     |   0.0 | 97.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039989   | 0.039989   | 0.039989   |   0.0 |  0.33
Output  | 4.51e-05   | 4.51e-05   | 4.51e-05   |   0.0 |  0.00
Modify  | 0.28239    | 0.28239    | 0.28239    |   0.0 |  2.30
Other   |            | 0.02946    |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      277880.0 ave      277880 max      277880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277880
Ave neighs/atom = 34.735000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.684497463672, Press = -42.9140593569805
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -23288.793   -23288.793   -23613.309   -23613.309    313.85996    313.85996    157327.03    157327.03   -88.421178   -88.421178 
    7000   -23299.206   -23299.206   -23625.692   -23625.692    315.76546    315.76546    157312.91    157312.91   -156.46613   -156.46613 
Loop time of 12.0955 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.143 ns/day, 3.360 hours/ns, 82.676 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    | 11.747     | 11.747     | 11.747     |   0.0 | 97.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039426   | 0.039426   | 0.039426   |   0.0 |  0.33
Output  | 4.51e-05   | 4.51e-05   | 4.51e-05   |   0.0 |  0.00
Modify  | 0.27954    | 0.27954    | 0.27954    |   0.0 |  2.31
Other   |            | 0.02905    |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      277696.0 ave      277696 max      277696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277696
Ave neighs/atom = 34.712000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.119323491711, Press = -16.701621971115
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -23299.206   -23299.206   -23625.692   -23625.692    315.76546    315.76546    157312.91    157312.91   -156.46613   -156.46613 
    8000   -23287.625   -23287.625   -23612.624   -23612.624    314.32727    314.32727    157349.91    157349.91   -272.32982   -272.32982 
Loop time of 12.1748 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.097 ns/day, 3.382 hours/ns, 82.137 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.824     | 11.824     | 11.824     |   0.0 | 97.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039583   | 0.039583   | 0.039583   |   0.0 |  0.33
Output  | 4.47e-05   | 4.47e-05   | 4.47e-05   |   0.0 |  0.00
Modify  | 0.28164    | 0.28164    | 0.28164    |   0.0 |  2.31
Other   |            | 0.0292     |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      277592.0 ave      277592 max      277592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277592
Ave neighs/atom = 34.699000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.11971105958, Press = -8.71736650444323
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -23287.625   -23287.625   -23612.624   -23612.624    314.32727    314.32727    157349.91    157349.91   -272.32982   -272.32982 
    9000    -23295.98    -23295.98   -23621.093   -23621.093    314.43775    314.43775    157334.21    157334.21   -209.08737   -209.08737 
Loop time of 11.8828 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.271 ns/day, 3.301 hours/ns, 84.155 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.538     | 11.538     | 11.538     |   0.0 | 97.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040099   | 0.040099   | 0.040099   |   0.0 |  0.34
Output  | 4.34e-05   | 4.34e-05   | 4.34e-05   |   0.0 |  0.00
Modify  | 0.27613    | 0.27613    | 0.27613    |   0.0 |  2.32
Other   |            | 0.02842    |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      277736.0 ave      277736 max      277736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277736
Ave neighs/atom = 34.717000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.078589982847, Press = -5.90164967778719
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -23295.98    -23295.98   -23621.093   -23621.093    314.43775    314.43775    157334.21    157334.21   -209.08737   -209.08737 
   10000   -23293.434   -23293.434   -23611.088   -23611.088    307.22353    307.22353    157366.53    157366.53   -370.85885   -370.85885 
Loop time of 11.9713 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.217 ns/day, 3.325 hours/ns, 83.533 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.628     | 11.628     | 11.628     |   0.0 | 97.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038702   | 0.038702   | 0.038702   |   0.0 |  0.32
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.27612    | 0.27612    | 0.27612    |   0.0 |  2.31
Other   |            | 0.02837    |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      277514.0 ave      277514 max      277514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277514
Ave neighs/atom = 34.689250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.159552408304, Press = -5.45623085713087
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -23293.434   -23293.434   -23611.088   -23611.088    307.22353    307.22353    157366.53    157366.53   -370.85885   -370.85885 
   11000   -23292.176   -23292.176   -23618.429   -23618.429     315.5401     315.5401    157378.47    157378.47    -428.5323    -428.5323 
Loop time of 11.5854 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.458 ns/day, 3.218 hours/ns, 86.316 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.249     | 11.249     | 11.249     |   0.0 | 97.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037838   | 0.037838   | 0.037838   |   0.0 |  0.33
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.27079    | 0.27079    | 0.27079    |   0.0 |  2.34
Other   |            | 0.0274     |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      277786.0 ave      277786 max      277786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277786
Ave neighs/atom = 34.723250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.196839421534, Press = -3.83898681076769
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -23292.176   -23292.176   -23618.429   -23618.429     315.5401     315.5401    157378.47    157378.47    -428.5323    -428.5323 
   12000   -23300.534   -23300.534   -23617.541   -23617.541     306.5973     306.5973    157365.55    157365.55   -379.20361   -379.20361 
Loop time of 11.8472 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.293 ns/day, 3.291 hours/ns, 84.408 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.506     | 11.506     | 11.506     |   0.0 | 97.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038372   | 0.038372   | 0.038372   |   0.0 |  0.32
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.27426    | 0.27426    | 0.27426    |   0.0 |  2.31
Other   |            | 0.02807    |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      277682.0 ave      277682 max      277682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277682
Ave neighs/atom = 34.710250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.154691211344, Press = -2.58023489146073
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -23300.534   -23300.534   -23617.541   -23617.541     306.5973     306.5973    157365.55    157365.55   -379.20361   -379.20361 
   13000   -23290.828   -23290.828   -23611.981   -23611.981    310.60723    310.60723    157391.65    157391.65   -490.66367   -490.66367 
Loop time of 11.644 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.420 ns/day, 3.234 hours/ns, 85.881 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.307     | 11.307     | 11.307     |   0.0 | 97.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038015   | 0.038015   | 0.038015   |   0.0 |  0.33
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.27104    | 0.27104    | 0.27104    |   0.0 |  2.33
Other   |            | 0.02752    |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      277808.0 ave      277808 max      277808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277808
Ave neighs/atom = 34.726000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.146187902688, Press = -0.260257895619317
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -23290.828   -23290.828   -23611.981   -23611.981    310.60723    310.60723    157391.65    157391.65   -490.66367   -490.66367 
   14000   -23292.369   -23292.369   -23619.484   -23619.484    316.37293    316.37293    157319.61    157319.61   -155.90675   -155.90675 
Loop time of 11.9373 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.238 ns/day, 3.316 hours/ns, 83.771 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.595     | 11.595     | 11.595     |   0.0 | 97.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038562   | 0.038562   | 0.038562   |   0.0 |  0.32
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.27574    | 0.27574    | 0.27574    |   0.0 |  2.31
Other   |            | 0.02811    |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      278116.0 ave      278116 max      278116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278116
Ave neighs/atom = 34.764500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.004268268301, Press = 0.817986267415264
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -23292.369   -23292.369   -23619.484   -23619.484    316.37293    316.37293    157319.61    157319.61   -155.90675   -155.90675 
   15000   -23301.081   -23301.081    -23623.43    -23623.43    311.76393    311.76393    157265.68    157265.68    24.250408    24.250408 
Loop time of 11.4922 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.518 ns/day, 3.192 hours/ns, 87.016 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.159     | 11.159     | 11.159     |   0.0 | 97.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037229   | 0.037229   | 0.037229   |   0.0 |  0.32
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.26956    | 0.26956    | 0.26956    |   0.0 |  2.35
Other   |            | 0.02671    |            |       |  0.23

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      277790.0 ave      277790 max      277790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277790
Ave neighs/atom = 34.723750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.952871995488, Press = -1.39728468465673
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -23301.081   -23301.081    -23623.43    -23623.43    311.76393    311.76393    157265.68    157265.68    24.250408    24.250408 
   16000   -23289.592   -23289.592   -23617.131   -23617.131     316.7838     316.7838    157273.03    157273.03    41.115587    41.115587 
Loop time of 11.1431 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.754 ns/day, 3.095 hours/ns, 89.741 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.82      | 10.82      | 10.82      |   0.0 | 97.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036645   | 0.036645   | 0.036645   |   0.0 |  0.33
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.26113    | 0.26113    | 0.26113    |   0.0 |  2.34
Other   |            | 0.02566    |            |       |  0.23

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      277588.0 ave      277588 max      277588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277588
Ave neighs/atom = 34.698500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.872782431382, Press = -1.36401138403652
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -23289.592   -23289.592   -23617.131   -23617.131     316.7838     316.7838    157273.03    157273.03    41.115587    41.115587 
   17000   -23289.717   -23289.717   -23622.137   -23622.137    321.50462    321.50462    157269.42    157269.42    141.03137    141.03137 
Loop time of 11.2897 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.653 ns/day, 3.136 hours/ns, 88.576 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.963     | 10.963     | 10.963     |   0.0 | 97.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036866   | 0.036866   | 0.036866   |   0.0 |  0.33
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.26397    | 0.26397    | 0.26397    |   0.0 |  2.34
Other   |            | 0.02609    |            |       |  0.23

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      277758.0 ave      277758 max      277758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277758
Ave neighs/atom = 34.719750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.904179939416, Press = -1.2792474098895
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -23289.717   -23289.717   -23622.137   -23622.137    321.50462    321.50462    157269.42    157269.42    141.03137    141.03137 
   18000   -23297.476   -23297.476    -23612.46    -23612.46    304.64095    304.64095    157218.17    157218.17     270.4408     270.4408 
Loop time of 11.2409 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.686 ns/day, 3.122 hours/ns, 88.961 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.915     | 10.915     | 10.915     |   0.0 | 97.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036716   | 0.036716   | 0.036716   |   0.0 |  0.33
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.26295    | 0.26295    | 0.26295    |   0.0 |  2.34
Other   |            | 0.02586    |            |       |  0.23

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      277776.0 ave      277776 max      277776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277776
Ave neighs/atom = 34.722000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.969869713147, Press = -0.815168554314024
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -23297.476   -23297.476    -23612.46    -23612.46    304.64095    304.64095    157218.17    157218.17     270.4408     270.4408 
   19000   -23288.465   -23288.465   -23612.641   -23612.641    313.53078    313.53078    157127.88    157127.88    705.84547    705.84547 
Loop time of 11.2911 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.652 ns/day, 3.136 hours/ns, 88.565 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.964     | 10.964     | 10.964     |   0.0 | 97.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036785   | 0.036785   | 0.036785   |   0.0 |  0.33
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.26394    | 0.26394    | 0.26394    |   0.0 |  2.34
Other   |            | 0.02599    |            |       |  0.23

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      278136.0 ave      278136 max      278136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278136
Ave neighs/atom = 34.767000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.0088564739, Press = -0.48286287315754
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -23288.465   -23288.465   -23612.641   -23612.641    313.53078    313.53078    157127.88    157127.88    705.84547    705.84547 
   20000   -23298.589   -23298.589   -23619.125   -23619.125    310.01097    310.01097    157120.46    157120.46    699.32337    699.32337 
Loop time of 11.093 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.789 ns/day, 3.081 hours/ns, 90.147 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.77      | 10.77      | 10.77      |   0.0 | 97.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036367   | 0.036367   | 0.036367   |   0.0 |  0.33
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.26069    | 0.26069    | 0.26069    |   0.0 |  2.35
Other   |            | 0.02561    |            |       |  0.23

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      278234.0 ave      278234 max      278234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278234
Ave neighs/atom = 34.779250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.057710738737, Press = -1.17571667094328
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -23298.589   -23298.589   -23619.125   -23619.125    310.01097    310.01097    157120.46    157120.46    699.32337    699.32337 
   21000   -23292.851   -23292.851   -23618.435   -23618.435    314.89302    314.89302    157180.25    157180.25    452.53653    452.53653 
Loop time of 11.3838 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.590 ns/day, 3.162 hours/ns, 87.844 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.055     | 11.055     | 11.055     |   0.0 | 97.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036912   | 0.036912   | 0.036912   |   0.0 |  0.32
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.26592    | 0.26592    | 0.26592    |   0.0 |  2.34
Other   |            | 0.0264     |            |       |  0.23

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      278172.0 ave      278172 max      278172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278172
Ave neighs/atom = 34.771500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.07670691798, Press = -1.52424549462564
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -23292.851   -23292.851   -23618.435   -23618.435    314.89302    314.89302    157180.25    157180.25    452.53653    452.53653 
   22000   -23292.379   -23292.379   -23615.542   -23615.542    312.55117    312.55117    157189.35    157189.35    417.86367    417.86367 
Loop time of 11.3497 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.613 ns/day, 3.153 hours/ns, 88.108 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.021     | 11.021     | 11.021     |   0.0 | 97.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036847   | 0.036847   | 0.036847   |   0.0 |  0.32
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.26511    | 0.26511    | 0.26511    |   0.0 |  2.34
Other   |            | 0.02634    |            |       |  0.23

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      278074.0 ave      278074 max      278074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278074
Ave neighs/atom = 34.759250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.117984082073, Press = -1.59977258034497
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -23292.379   -23292.379   -23615.542   -23615.542    312.55117    312.55117    157189.35    157189.35    417.86367    417.86367 
   23000    -23300.79    -23300.79   -23617.012   -23617.012     305.8383     305.8383    157146.55    157146.55    588.36108    588.36108 
Loop time of 10.9369 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.900 ns/day, 3.038 hours/ns, 91.434 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.618     | 10.618     | 10.618     |   0.0 | 97.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035752   | 0.035752   | 0.035752   |   0.0 |  0.33
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.25817    | 0.25817    | 0.25817    |   0.0 |  2.36
Other   |            | 0.02451    |            |       |  0.22

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      277932.0 ave      277932 max      277932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277932
Ave neighs/atom = 34.741500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.097778527284, Press = -1.92544094433775
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -23300.79    -23300.79   -23617.012   -23617.012     305.8383     305.8383    157146.55    157146.55    588.36108    588.36108 
   24000   -23292.745   -23292.745   -23616.923   -23616.923    313.53316    313.53316     157105.6     157105.6    826.80176    826.80176 
Loop time of 10.611 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.142 ns/day, 2.948 hours/ns, 94.241 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.3       | 10.3       | 10.3       |   0.0 | 97.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035065   | 0.035065   | 0.035065   |   0.0 |  0.33
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.25218    | 0.25218    | 0.25218    |   0.0 |  2.38
Other   |            | 0.02371    |            |       |  0.22

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      278098.0 ave      278098 max      278098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278098
Ave neighs/atom = 34.762250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.07314414954, Press = -2.80474166694008
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -23292.745   -23292.745   -23616.923   -23616.923    313.53316    313.53316     157105.6     157105.6    826.80176    826.80176 
   25000   -23298.673   -23298.673     -23611.1     -23611.1    302.16808    302.16808    157214.08    157214.08    232.76428    232.76428 
Loop time of 10.6384 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.122 ns/day, 2.955 hours/ns, 93.999 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.327     | 10.327     | 10.327     |   0.0 | 97.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035258   | 0.035258   | 0.035258   |   0.0 |  0.33
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.25248    | 0.25248    | 0.25248    |   0.0 |  2.37
Other   |            | 0.02389    |            |       |  0.22

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      278180.0 ave      278180 max      278180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278180
Ave neighs/atom = 34.772500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.047377052808, Press = -2.36906230790259
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -23298.673   -23298.673     -23611.1     -23611.1    302.16808    302.16808    157214.08    157214.08    232.76428    232.76428 
   26000   -23289.312   -23289.312   -23618.167   -23618.167    318.05593    318.05593    157268.63    157268.63    122.95487    122.95487 
Loop time of 10.5581 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.183 ns/day, 2.933 hours/ns, 94.714 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.248     | 10.248     | 10.248     |   0.0 | 97.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035007   | 0.035007   | 0.035007   |   0.0 |  0.33
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.25154    | 0.25154    | 0.25154    |   0.0 |  2.38
Other   |            | 0.0237     |            |       |  0.22

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      278462.0 ave      278462 max      278462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278462
Ave neighs/atom = 34.807750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.032733834208, Press = -1.90086141455435
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -23289.312   -23289.312   -23618.167   -23618.167    318.05593    318.05593    157268.63    157268.63    122.95487    122.95487 
   27000   -23293.999   -23293.999   -23615.565   -23615.565    311.00685    311.00685    157281.19    157281.19   -8.6307961   -8.6307961 
Loop time of 10.8126 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.991 ns/day, 3.004 hours/ns, 92.484 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.498     | 10.498     | 10.498     |   0.0 | 97.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035413   | 0.035413   | 0.035413   |   0.0 |  0.33
Output  | 3.47e-05   | 3.47e-05   | 3.47e-05   |   0.0 |  0.00
Modify  | 0.25531    | 0.25531    | 0.25531    |   0.0 |  2.36
Other   |            | 0.02414    |            |       |  0.22

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      277812.0 ave      277812 max      277812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277812
Ave neighs/atom = 34.726500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.05001599325, Press = -1.90247036176034
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -23293.999   -23293.999   -23615.565   -23615.565    311.00685    311.00685    157281.19    157281.19   -8.6307961   -8.6307961 
   28000    -23286.05    -23286.05   -23609.055   -23609.055    312.39935    312.39935     157337.7     157337.7   -213.80334   -213.80334 
Loop time of 10.6582 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.106 ns/day, 2.961 hours/ns, 93.824 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.347     | 10.347     | 10.347     |   0.0 | 97.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035105   | 0.035105   | 0.035105   |   0.0 |  0.33
Output  | 3.51e-05   | 3.51e-05   | 3.51e-05   |   0.0 |  0.00
Modify  | 0.25241    | 0.25241    | 0.25241    |   0.0 |  2.37
Other   |            | 0.02367    |            |       |  0.22

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      278120.0 ave      278120 max      278120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278120
Ave neighs/atom = 34.765000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.06275738726, Press = -2.09569160063585
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -23286.05    -23286.05   -23609.055   -23609.055    312.39935    312.39935     157337.7     157337.7   -213.80334   -213.80334 
   29000   -23296.736   -23296.736   -23621.743   -23621.743    314.33506    314.33506    157356.43    157356.43   -347.53277   -347.53277 
Loop time of 10.4775 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.246 ns/day, 2.910 hours/ns, 95.442 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.168     | 10.168     | 10.168     |   0.0 | 97.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034929   | 0.034929   | 0.034929   |   0.0 |  0.33
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.25169    | 0.25169    | 0.25169    |   0.0 |  2.40
Other   |            | 0.02309    |            |       |  0.22

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      278226.0 ave      278226 max      278226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278226
Ave neighs/atom = 34.778250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.093182155577, Press = -1.97242348107403
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -23296.736   -23296.736   -23621.743   -23621.743    314.33506    314.33506    157356.43    157356.43   -347.53277   -347.53277 
   30000   -23285.442   -23285.442   -23614.564   -23614.564    318.31492    318.31492    157433.03    157433.03   -600.57486   -600.57486 
Loop time of 10.2706 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.412 ns/day, 2.853 hours/ns, 97.365 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.9664     | 9.9664     | 9.9664     |   0.0 | 97.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034492   | 0.034492   | 0.034492   |   0.0 |  0.34
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.24766    | 0.24766    | 0.24766    |   0.0 |  2.41
Other   |            | 0.02203    |            |       |  0.21

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      277760.0 ave      277760 max      277760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277760
Ave neighs/atom = 34.720000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.145188063448, Press = -1.7724534795548
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -23285.442   -23285.442   -23614.564   -23614.564    318.31492    318.31492    157433.03    157433.03   -600.57486   -600.57486 
   31000   -23292.825   -23292.825   -23619.963   -23619.963    316.39498    316.39498    157452.94    157452.94   -742.30213   -742.30213 
Loop time of 10.2405 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.437 ns/day, 2.845 hours/ns, 97.651 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.9365     | 9.9365     | 9.9365     |   0.0 | 97.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034544   | 0.034544   | 0.034544   |   0.0 |  0.34
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.24741    | 0.24741    | 0.24741    |   0.0 |  2.42
Other   |            | 0.02202    |            |       |  0.22

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      277562.0 ave      277562 max      277562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277562
Ave neighs/atom = 34.695250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.117499145035, Press = -1.4379257531705
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -23292.825   -23292.825   -23619.963   -23619.963    316.39498    316.39498    157452.94    157452.94   -742.30213   -742.30213 
   32000   -23296.277   -23296.277   -23623.718   -23623.718     316.6887     316.6887    157386.72    157386.72   -456.98407   -456.98407 
Loop time of 10.2542 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.426 ns/day, 2.848 hours/ns, 97.521 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.95       | 9.95       | 9.95       |   0.0 | 97.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034524   | 0.034524   | 0.034524   |   0.0 |  0.34
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.24746    | 0.24746    | 0.24746    |   0.0 |  2.41
Other   |            | 0.0221     |            |       |  0.22

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      277462.0 ave      277462 max      277462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277462
Ave neighs/atom = 34.682750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.10448626694, Press = -1.17421491666322
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -23296.277   -23296.277   -23623.718   -23623.718     316.6887     316.6887    157386.72    157386.72   -456.98407   -456.98407 
   33000   -23290.855   -23290.855   -23612.302   -23612.302    310.89102    310.89102    157379.07    157379.07    -427.4346    -427.4346 
Loop time of 10.2174 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.456 ns/day, 2.838 hours/ns, 97.872 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.9135     | 9.9135     | 9.9135     |   0.0 | 97.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034425   | 0.034425   | 0.034425   |   0.0 |  0.34
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.24741    | 0.24741    | 0.24741    |   0.0 |  2.42
Other   |            | 0.02207    |            |       |  0.22

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      277508.0 ave      277508 max      277508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277508
Ave neighs/atom = 34.688500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.052580146552, Press = -1.09992981969206
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -23290.855   -23290.855   -23612.302   -23612.302    310.89102    310.89102    157379.07    157379.07    -427.4346    -427.4346 
   34000   -23296.563   -23296.563   -23615.622   -23615.622    308.58215    308.58215    157360.08    157360.08   -392.55776   -392.55776 
Loop time of 10.2338 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.443 ns/day, 2.843 hours/ns, 97.716 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.9299     | 9.9299     | 9.9299     |   0.0 | 97.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034539   | 0.034539   | 0.034539   |   0.0 |  0.34
Output  | 4.24e-05   | 4.24e-05   | 4.24e-05   |   0.0 |  0.00
Modify  | 0.24734    | 0.24734    | 0.24734    |   0.0 |  2.42
Other   |            | 0.02197    |            |       |  0.21

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      277790.0 ave      277790 max      277790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277790
Ave neighs/atom = 34.723750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.062978633927, Press = -0.947315074322069
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -23296.563   -23296.563   -23615.622   -23615.622    308.58215    308.58215    157360.08    157360.08   -392.55776   -392.55776 
   35000   -23290.747   -23290.747   -23613.609   -23613.609    312.26039    312.26039    157341.63    157341.63   -209.07372   -209.07372 
Loop time of 10.2212 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.453 ns/day, 2.839 hours/ns, 97.836 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.9172     | 9.9172     | 9.9172     |   0.0 | 97.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034421   | 0.034421   | 0.034421   |   0.0 |  0.34
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.2475     | 0.2475     | 0.2475     |   0.0 |  2.42
Other   |            | 0.02204    |            |       |  0.22

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      277956.0 ave      277956 max      277956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277956
Ave neighs/atom = 34.744500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.04307026996, Press = -0.771768928270683
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -23290.747   -23290.747   -23613.609   -23613.609    312.26039    312.26039    157341.63    157341.63   -209.07372   -209.07372 
   36000   -23287.341   -23287.341    -23613.94    -23613.94    315.87494    315.87494    157364.96    157364.96   -327.18058   -327.18058 
Loop time of 10.2206 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.454 ns/day, 2.839 hours/ns, 97.842 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.9159     | 9.9159     | 9.9159     |   0.0 | 97.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034485   | 0.034485   | 0.034485   |   0.0 |  0.34
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.24807    | 0.24807    | 0.24807    |   0.0 |  2.43
Other   |            | 0.02207    |            |       |  0.22

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      277724.0 ave      277724 max      277724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277724
Ave neighs/atom = 34.715500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
157284.143333806

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0