# 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 5.177976071834564*${_u_distance}
variable latticeconst_converted equal 5.177976071834564*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.17797607183456
Lattice spacing in x,y,z = 5.1779761 5.1779761 5.1779761
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 (51.779761 51.779761 51.779761)
  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_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_005
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 138828.975097663    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 138828.975097663/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 138828.975097663/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 138828.975097663/(1*1*${_u_distance})
variable      V0_metal equal 138828.975097663/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 138828.975097663*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 138828.975097663 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_475612090600_005#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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      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   -28387.234   -28387.234   -28711.016   -28711.016       313.15       313.15    138828.98    138828.98    2491.1073    2491.1073 
    1000   -28035.798   -28035.798   -28362.342   -28362.342     315.8207     315.8207    139707.79    139707.79   -778.49086   -778.49086 
Loop time of 11.0433 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.824 ns/day, 3.068 hours/ns, 90.553 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.67      | 10.67      | 10.67      |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042509   | 0.042509   | 0.042509   |   0.0 |  0.38
Output  | 5.54e-05   | 5.54e-05   | 5.54e-05   |   0.0 |  0.00
Modify  | 0.29974    | 0.29974    | 0.29974    |   0.0 |  2.71
Other   |            | 0.03049    |            |       |  0.28

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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -28035.798   -28035.798   -28362.342   -28362.342     315.8207     315.8207    139707.79    139707.79   -778.49086   -778.49086 
    2000   -28068.975   -28068.975   -28394.835   -28394.835     315.1599     315.1599    139473.77    139473.77    666.66091    666.66091 
Loop time of 11.5352 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.490 ns/day, 3.204 hours/ns, 86.691 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.187     | 11.187     | 11.187     |   0.0 | 96.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040818   | 0.040818   | 0.040818   |   0.0 |  0.35
Output  | 6.24e-05   | 6.24e-05   | 6.24e-05   |   0.0 |  0.00
Modify  | 0.27839    | 0.27839    | 0.27839    |   0.0 |  2.41
Other   |            | 0.0292     |            |       |  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:      294732.0 ave      294732 max      294732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294732
Ave neighs/atom = 36.841500
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -28068.975   -28068.975   -28394.835   -28394.835     315.1599     315.1599    139473.77    139473.77    666.66091    666.66091 
    3000    -28053.69    -28053.69   -28398.457   -28398.457    333.44571    333.44571    139590.63    139590.63   -41.476653   -41.476653 
Loop time of 11.6848 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.394 ns/day, 3.246 hours/ns, 85.582 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.334     | 11.334     | 11.334     |   0.0 | 97.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040583   | 0.040583   | 0.040583   |   0.0 |  0.35
Output  | 4.39e-05   | 4.39e-05   | 4.39e-05   |   0.0 |  0.00
Modify  | 0.28089    | 0.28089    | 0.28089    |   0.0 |  2.40
Other   |            | 0.02919    |            |       |  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:      294402.0 ave      294402 max      294402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294402
Ave neighs/atom = 36.800250
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      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    -28053.69    -28053.69   -28398.457   -28398.457    333.44571    333.44571    139590.63    139590.63   -41.476653   -41.476653 
    4000   -28061.478   -28061.478   -28378.991   -28378.991    307.08725    307.08725    139575.78    139575.78   -109.33048   -109.33048 
Loop time of 11.4186 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.567 ns/day, 3.172 hours/ns, 87.576 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    | 11.076     | 11.076     | 11.076     |   0.0 | 97.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039811   | 0.039811   | 0.039811   |   0.0 |  0.35
Output  | 5.62e-05   | 5.62e-05   | 5.62e-05   |   0.0 |  0.00
Modify  | 0.27425    | 0.27425    | 0.27425    |   0.0 |  2.40
Other   |            | 0.02849    |            |       |  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:      293848.0 ave      293848 max      293848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293848
Ave neighs/atom = 36.731000
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -28061.478   -28061.478   -28378.991   -28378.991    307.08725    307.08725    139575.78    139575.78   -109.33048   -109.33048 
    5000   -28061.307   -28061.307    -28388.05    -28388.05    316.01363    316.01363    139471.57    139471.57    648.25205    648.25205 
Loop time of 11.6647 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.407 ns/day, 3.240 hours/ns, 85.728 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.317     | 11.317     | 11.317     |   0.0 | 97.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040299   | 0.040299   | 0.040299   |   0.0 |  0.35
Output  | 4.5e-05    | 4.5e-05    | 4.5e-05    |   0.0 |  0.00
Modify  | 0.27895    | 0.27895    | 0.27895    |   0.0 |  2.39
Other   |            | 0.02894    |            |       |  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:      294760.0 ave      294760 max      294760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294760
Ave neighs/atom = 36.845000
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 = 314.777104085229, Press = 394.923004555174
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -28061.307   -28061.307    -28388.05    -28388.05    316.01363    316.01363    139471.57    139471.57    648.25205    648.25205 
    6000   -28056.156   -28056.156   -28374.257   -28374.257     307.6557     307.6557    139769.58    139769.58   -1416.5425   -1416.5425 
Loop time of 11.6476 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.418 ns/day, 3.235 hours/ns, 85.855 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    | 11.294     | 11.294     | 11.294     |   0.0 | 96.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04034    | 0.04034    | 0.04034    |   0.0 |  0.35
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.28383    | 0.28383    | 0.28383    |   0.0 |  2.44
Other   |            | 0.0289     |            |       |  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:      295102.0 ave      295102 max      295102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295102
Ave neighs/atom = 36.887750
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 = 312.919566284819, Press = 0.613033681922368
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -28056.156   -28056.156   -28374.257   -28374.257     307.6557     307.6557    139769.58    139769.58   -1416.5425   -1416.5425 
    7000   -28062.642   -28062.642   -28381.677   -28381.677    308.55877    308.55877    139459.61    139459.61    666.97845    666.97845 
Loop time of 11.3751 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.596 ns/day, 3.160 hours/ns, 87.911 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    | 11.028     | 11.028     | 11.028     |   0.0 | 96.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03961    | 0.03961    | 0.03961    |   0.0 |  0.35
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.27895    | 0.27895    | 0.27895    |   0.0 |  2.45
Other   |            | 0.02837    |            |       |  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:      294128.0 ave      294128 max      294128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294128
Ave neighs/atom = 36.766000
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 = 313.085882090835, Press = 8.34473720497978
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -28062.642   -28062.642   -28381.677   -28381.677    308.55877    308.55877    139459.61    139459.61    666.97845    666.97845 
    8000   -28053.657   -28053.657   -28378.727   -28378.727    314.39565    314.39565    139643.63    139643.63     -395.011     -395.011 
Loop time of 11.2994 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.646 ns/day, 3.139 hours/ns, 88.500 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    | 10.954     | 10.954     | 10.954     |   0.0 | 96.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039471   | 0.039471   | 0.039471   |   0.0 |  0.35
Output  | 4.54e-05   | 4.54e-05   | 4.54e-05   |   0.0 |  0.00
Modify  | 0.27754    | 0.27754    | 0.27754    |   0.0 |  2.46
Other   |            | 0.02819    |            |       |  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:      295408.0 ave      295408 max      295408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295408
Ave neighs/atom = 36.926000
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 = 313.083154997585, Press = 8.25965763379824
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      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   -28053.657   -28053.657   -28378.727   -28378.727    314.39565    314.39565    139643.63    139643.63     -395.011     -395.011 
    9000   -28062.095   -28062.095   -28387.891   -28387.891    315.09789    315.09789     139502.5     139502.5    384.47182    384.47182 
Loop time of 11.6402 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.423 ns/day, 3.233 hours/ns, 85.909 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    | 11.287     | 11.287     | 11.287     |   0.0 | 96.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040248   | 0.040248   | 0.040248   |   0.0 |  0.35
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.28354    | 0.28354    | 0.28354    |   0.0 |  2.44
Other   |            | 0.02902    |            |       |  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:      293846.0 ave      293846 max      293846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293846
Ave neighs/atom = 36.730750
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 = 313.082909461871, Press = 2.49020735926019
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -28062.095   -28062.095   -28387.891   -28387.891    315.09789    315.09789     139502.5     139502.5    384.47182    384.47182 
   10000   -28056.331   -28056.331   -28392.311   -28392.311    324.94752    324.94752    139607.83    139607.83   -269.29761   -269.29761 
Loop time of 11.4449 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.549 ns/day, 3.179 hours/ns, 87.375 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    | 11.096     | 11.096     | 11.096     |   0.0 | 96.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039697   | 0.039697   | 0.039697   |   0.0 |  0.35
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.28088    | 0.28088    | 0.28088    |   0.0 |  2.45
Other   |            | 0.02849    |            |       |  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:      294996.0 ave      294996 max      294996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294996
Ave neighs/atom = 36.874500
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 = 313.156968804469, Press = 6.84724743910988
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -28056.331   -28056.331   -28392.311   -28392.311    324.94752    324.94752    139607.83    139607.83   -269.29761   -269.29761 
   11000   -28056.191   -28056.191   -28382.233   -28382.233    315.33512    315.33512    139592.06    139592.06   -128.26117   -128.26117 
Loop time of 11.3425 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.617 ns/day, 3.151 hours/ns, 88.164 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    | 10.996     | 10.996     | 10.996     |   0.0 | 96.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039679   | 0.039679   | 0.039679   |   0.0 |  0.35
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.27838    | 0.27838    | 0.27838    |   0.0 |  2.45
Other   |            | 0.02842    |            |       |  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:      294204.0 ave      294204 max      294204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294204
Ave neighs/atom = 36.775500
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 = 313.125247849334, Press = -1.46294672187719
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -28056.191   -28056.191   -28382.233   -28382.233    315.33512    315.33512    139592.06    139592.06   -128.26117   -128.26117 
   12000   -28065.478   -28065.478   -28388.158   -28388.158    312.08378    312.08378    139432.26    139432.26    902.72198    902.72198 
Loop time of 11.2901 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.653 ns/day, 3.136 hours/ns, 88.573 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    | 10.945     | 10.945     | 10.945     |   0.0 | 96.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03955    | 0.03955    | 0.03955    |   0.0 |  0.35
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.27711    | 0.27711    | 0.27711    |   0.0 |  2.45
Other   |            | 0.02817    |            |       |  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:      294514.0 ave      294514 max      294514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294514
Ave neighs/atom = 36.814250
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 = 313.121624187155, Press = 8.1452132775209
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -28065.478   -28065.478   -28388.158   -28388.158    312.08378    312.08378    139432.26    139432.26    902.72198    902.72198 
   13000   -28059.077   -28059.077   -28383.977   -28383.977    314.23137    314.23137    139641.57    139641.57   -546.99553   -546.99553 
Loop time of 11.4825 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.525 ns/day, 3.190 hours/ns, 87.089 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.132     | 11.132     | 11.132     |   0.0 | 96.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040164   | 0.040164   | 0.040164   |   0.0 |  0.35
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.28178    | 0.28178    | 0.28178    |   0.0 |  2.45
Other   |            | 0.02864    |            |       |  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:      295252.0 ave      295252 max      295252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295252
Ave neighs/atom = 36.906500
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 = 313.004707868656, Press = 1.73515349034831
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -28059.077   -28059.077   -28383.977   -28383.977    314.23137    314.23137    139641.57    139641.57   -546.99553   -546.99553 
   14000   -28064.683   -28064.683   -28383.209   -28383.209     308.0659     308.0659    139497.59    139497.59    454.85216    454.85216 
Loop time of 11.5236 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.498 ns/day, 3.201 hours/ns, 86.778 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    | 11.173     | 11.173     | 11.173     |   0.0 | 96.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040142   | 0.040142   | 0.040142   |   0.0 |  0.35
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.28192    | 0.28192    | 0.28192    |   0.0 |  2.45
Other   |            | 0.02897    |            |       |  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:      294390.0 ave      294390 max      294390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294390
Ave neighs/atom = 36.798750
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 = 312.859704337404, Press = 2.42137391917737
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -28064.683   -28064.683   -28383.209   -28383.209     308.0659     308.0659    139497.59    139497.59    454.85216    454.85216 
   15000   -28056.115   -28056.115   -28382.626   -28382.626    315.78872    315.78872    139632.87    139632.87   -419.10632   -419.10632 
Loop time of 11.2171 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.703 ns/day, 3.116 hours/ns, 89.150 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    | 10.872     | 10.872     | 10.872     |   0.0 | 96.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039506   | 0.039506   | 0.039506   |   0.0 |  0.35
Output  | 3.49e-05   | 3.49e-05   | 3.49e-05   |   0.0 |  0.00
Modify  | 0.27703    | 0.27703    | 0.27703    |   0.0 |  2.47
Other   |            | 0.02812    |            |       |  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:      294768.0 ave      294768 max      294768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294768
Ave neighs/atom = 36.846000
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 = 312.772739541825, Press = 2.53033630869683
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -28056.115   -28056.115   -28382.626   -28382.626    315.78872    315.78872    139632.87    139632.87   -419.10632   -419.10632 
   16000   -28066.453   -28066.453   -28382.202   -28382.202    305.38075    305.38075    139456.82    139456.82    698.20788    698.20788 
Loop time of 11.3876 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.587 ns/day, 3.163 hours/ns, 87.815 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    | 11.04      | 11.04      | 11.04      |   0.0 | 96.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039836   | 0.039836   | 0.039836   |   0.0 |  0.35
Output  | 4.38e-05   | 4.38e-05   | 4.38e-05   |   0.0 |  0.00
Modify  | 0.27954    | 0.27954    | 0.27954    |   0.0 |  2.45
Other   |            | 0.02856    |            |       |  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:      294232.0 ave      294232 max      294232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294232
Ave neighs/atom = 36.779000
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 = 312.687001978924, Press = 0.10306355382127
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -28066.453   -28066.453   -28382.202   -28382.202    305.38075    305.38075    139456.82    139456.82    698.20788    698.20788 
   17000   -28059.437   -28059.437   -28381.441   -28381.441    311.43067    311.43067    139639.01    139639.01   -551.01393   -551.01393 
Loop time of 11.3782 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.593 ns/day, 3.161 hours/ns, 87.887 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    | 11.032     | 11.032     | 11.032     |   0.0 | 96.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039719   | 0.039719   | 0.039719   |   0.0 |  0.35
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.27823    | 0.27823    | 0.27823    |   0.0 |  2.45
Other   |            | 0.02836    |            |       |  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:      295338.0 ave      295338 max      295338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295338
Ave neighs/atom = 36.917250
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 = 312.705018744233, Press = 4.22503625093042
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -28059.437   -28059.437   -28381.441   -28381.441    311.43067    311.43067    139639.01    139639.01   -551.01393   -551.01393 
   18000   -28051.067   -28051.067   -28384.036   -28384.036    322.03587    322.03587    139564.65    139564.65    62.519784    62.519784 
Loop time of 11.499 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.514 ns/day, 3.194 hours/ns, 86.964 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    | 11.147     | 11.147     | 11.147     |   0.0 | 96.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040293   | 0.040293   | 0.040293   |   0.0 |  0.35
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.28262    | 0.28262    | 0.28262    |   0.0 |  2.46
Other   |            | 0.02873    |            |       |  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:      294442.0 ave      294442 max      294442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294442
Ave neighs/atom = 36.805250
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 = 312.763106596452, Press = -0.0466232597973066
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -28051.067   -28051.067   -28384.036   -28384.036    322.03587    322.03587    139564.65    139564.65    62.519784    62.519784 
   19000   -28061.722   -28061.722    -28385.15    -28385.15    312.80752    312.80752    139548.93    139548.93    84.906692    84.906692 
Loop time of 10.9383 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.899 ns/day, 3.038 hours/ns, 91.422 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.603     | 10.603     | 10.603     |   0.0 | 96.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03818    | 0.03818    | 0.03818    |   0.0 |  0.35
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.27007    | 0.27007    | 0.27007    |   0.0 |  2.47
Other   |            | 0.02698    |            |       |  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:      294360.0 ave      294360 max      294360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294360
Ave neighs/atom = 36.795000
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 = 312.889896336283, Press = 1.81793838857001
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -28061.722   -28061.722    -28385.15    -28385.15    312.80752    312.80752    139548.93    139548.93    84.906692    84.906692 
   20000   -28056.864   -28056.864   -28379.494   -28379.494    312.03606    312.03606    139610.49    139610.49   -309.42833   -309.42833 
Loop time of 11.1981 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.716 ns/day, 3.111 hours/ns, 89.301 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    | 10.857     | 10.857     | 10.857     |   0.0 | 96.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03882    | 0.03882    | 0.03882    |   0.0 |  0.35
Output  | 3.51e-05   | 3.51e-05   | 3.51e-05   |   0.0 |  0.00
Modify  | 0.27516    | 0.27516    | 0.27516    |   0.0 |  2.46
Other   |            | 0.02753    |            |       |  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:      294822.0 ave      294822 max      294822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294822
Ave neighs/atom = 36.852750
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 = 312.950461649028, Press = 0.673437464297344
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -28056.864   -28056.864   -28379.494   -28379.494    312.03606    312.03606    139610.49    139610.49   -309.42833   -309.42833 
   21000   -28063.324   -28063.324   -28383.316   -28383.316    309.48438    309.48438    139488.09    139488.09    508.52335    508.52335 
Loop time of 10.9256 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.908 ns/day, 3.035 hours/ns, 91.528 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.591     | 10.591     | 10.591     |   0.0 | 96.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038207   | 0.038207   | 0.038207   |   0.0 |  0.35
Output  | 3.51e-05   | 3.51e-05   | 3.51e-05   |   0.0 |  0.00
Modify  | 0.26951    | 0.26951    | 0.26951    |   0.0 |  2.47
Other   |            | 0.02662    |            |       |  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:      294880.0 ave      294880 max      294880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294880
Ave neighs/atom = 36.860000
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 = 312.972696752377, Press = 1.48584617356335
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -28063.324   -28063.324   -28383.316   -28383.316    309.48438    309.48438    139488.09    139488.09    508.52335    508.52335 
   22000   -28055.052   -28055.052   -28381.428   -28381.428    315.65809    315.65809    139708.57    139708.57   -937.60132   -937.60132 
Loop time of 10.8026 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.998 ns/day, 3.001 hours/ns, 92.571 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    | 10.472     | 10.472     | 10.472     |   0.0 | 96.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037387   | 0.037387   | 0.037387   |   0.0 |  0.35
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.26695    | 0.26695    | 0.26695    |   0.0 |  2.47
Other   |            | 0.02589    |            |       |  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:      294808.0 ave      294808 max      294808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294808
Ave neighs/atom = 36.851000
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 = 312.996104095235, Press = 1.56036420011701
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      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   -28055.052   -28055.052   -28381.428   -28381.428    315.65809    315.65809    139708.57    139708.57   -937.60132   -937.60132 
   23000   -28057.367   -28057.367   -28380.783   -28380.783     312.7961     312.7961    139488.67    139488.67    521.53791    521.53791 
Loop time of 10.7191 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.060 ns/day, 2.978 hours/ns, 93.292 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    | 10.391     | 10.391     | 10.391     |   0.0 | 96.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037412   | 0.037412   | 0.037412   |   0.0 |  0.35
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.2648     | 0.2648     | 0.2648     |   0.0 |  2.47
Other   |            | 0.02569    |            |       |  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:      293900.0 ave      293900 max      293900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293900
Ave neighs/atom = 36.737500
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
139565.20940984

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0