# 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 5.457114830613136*${_u_distance}
variable latticeconst_converted equal 5.457114830613136*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.45711483061314
Lattice spacing in x,y,z = 5.4571148 5.4571148 5.4571148
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 (54.571148 54.571148 54.571148)
  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_2012GGA_Si__MO_040570764911_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 162513.437779338    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 162513.437779338/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 162513.437779338/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 162513.437779338/(1*1*${_u_distance})
variable      V0_metal equal 162513.437779338/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 162513.437779338*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 162513.437779338 Angstroms^3

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

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

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_040570764911_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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      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   -22374.259   -22374.259    -22718.72    -22718.72       333.15       333.15    162513.44    162513.44    2263.9624    2263.9624 
    1000    -21998.74    -21998.74   -22336.864   -22336.864    327.02153    327.02153    163857.93    163857.93   -363.04494   -363.04494 
Loop time of 11.2594 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.674 ns/day, 3.128 hours/ns, 88.815 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.907     | 10.907     | 10.907     |   0.0 | 96.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041731   | 0.041731   | 0.041731   |   0.0 |  0.37
Output  | 4.41e-05   | 4.41e-05   | 4.41e-05   |   0.0 |  0.00
Modify  | 0.28047    | 0.28047    | 0.28047    |   0.0 |  2.49
Other   |            | 0.02982    |            |       |  0.26

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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      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    -21998.74    -21998.74   -22336.864   -22336.864    327.02153    327.02153    163857.93    163857.93   -363.04494   -363.04494 
    2000   -22038.045   -22038.045   -22384.397   -22384.397    334.97913    334.97913    163795.32    163795.32   -442.53519   -442.53519 
Loop time of 12.2663 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.044 ns/day, 3.407 hours/ns, 81.524 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    | 11.915     | 11.915     | 11.915     |   0.0 | 97.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041224   | 0.041224   | 0.041224   |   0.0 |  0.34
Output  | 6.25e-05   | 6.25e-05   | 6.25e-05   |   0.0 |  0.00
Modify  | 0.28082    | 0.28082    | 0.28082    |   0.0 |  2.29
Other   |            | 0.02941    |            |       |  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:      275914.0 ave      275914 max      275914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275914
Ave neighs/atom = 34.489250
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      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   -22038.045   -22038.045   -22384.397   -22384.397    334.97913    334.97913    163795.32    163795.32   -442.53519   -442.53519 
    3000    -22014.11    -22014.11   -22362.185   -22362.185    336.64487    336.64487    163679.98    163679.98    216.99172    216.99172 
Loop time of 12.4461 on 1 procs for 1000 steps with 8000 atoms

Performance: 6.942 ns/day, 3.457 hours/ns, 80.346 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    | 12.092     | 12.092     | 12.092     |   0.0 | 97.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041795   | 0.041795   | 0.041795   |   0.0 |  0.34
Output  | 4.52e-05   | 4.52e-05   | 4.52e-05   |   0.0 |  0.00
Modify  | 0.28255    | 0.28255    | 0.28255    |   0.0 |  2.27
Other   |            | 0.02989    |            |       |  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:      275310.0 ave      275310 max      275310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275310
Ave neighs/atom = 34.413750
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      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    -22014.11    -22014.11   -22362.185   -22362.185    336.64487    336.64487    163679.98    163679.98    216.99172    216.99172 
    4000   -22027.793   -22027.793   -22383.257   -22383.257    343.79132    343.79132    163741.46    163741.46    19.708701    19.708701 
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    | 11.937     | 11.937     | 11.937     |   0.0 | 97.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040676   | 0.040676   | 0.040676   |   0.0 |  0.33
Output  | 4.47e-05   | 4.47e-05   | 4.47e-05   |   0.0 |  0.00
Modify  | 0.27876    | 0.27876    | 0.27876    |   0.0 |  2.27
Other   |            | 0.02916    |            |       |  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:      275726.0 ave      275726 max      275726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275726
Ave neighs/atom = 34.465750
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      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   -22027.793   -22027.793   -22383.257   -22383.257    343.79132    343.79132    163741.46    163741.46    19.708701    19.708701 
    5000   -22023.763   -22023.763   -22373.933   -22373.933    338.67126    338.67126     163856.3     163856.3   -503.53508   -503.53508 
Loop time of 12.1418 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.116 ns/day, 3.373 hours/ns, 82.360 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    | 11.796     | 11.796     | 11.796     |   0.0 | 97.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040274   | 0.040274   | 0.040274   |   0.0 |  0.33
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.27635    | 0.27635    | 0.27635    |   0.0 |  2.28
Other   |            | 0.02883    |            |       |  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:      274982.0 ave      274982 max      274982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274982
Ave neighs/atom = 34.372750
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 = 334.676426715031, Press = 159.516039045928
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      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   -22023.763   -22023.763   -22373.933   -22373.933    338.67126    338.67126     163856.3     163856.3   -503.53508   -503.53508 
    6000   -22020.862   -22020.862   -22366.003   -22366.003    333.80809    333.80809    163494.21    163494.21    955.79117    955.79117 
Loop time of 11.9602 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.224 ns/day, 3.322 hours/ns, 83.610 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    | 11.612     | 11.612     | 11.612     |   0.0 | 97.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039936   | 0.039936   | 0.039936   |   0.0 |  0.33
Output  | 4.48e-05   | 4.48e-05   | 4.48e-05   |   0.0 |  0.00
Modify  | 0.27945    | 0.27945    | 0.27945    |   0.0 |  2.34
Other   |            | 0.02845    |            |       |  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:      275188.0 ave      275188 max      275188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275188
Ave neighs/atom = 34.398500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.531345733875, Press = 24.519459488697
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      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   -22020.862   -22020.862   -22366.003   -22366.003    333.80809    333.80809    163494.21    163494.21    955.79117    955.79117 
    7000   -22029.665   -22029.665   -22374.437   -22374.437    333.45067    333.45067    163726.12    163726.12   -14.135451   -14.135451 
Loop time of 12.0033 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.198 ns/day, 3.334 hours/ns, 83.310 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    | 11.654     | 11.654     | 11.654     |   0.0 | 97.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039839   | 0.039839   | 0.039839   |   0.0 |  0.33
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.28054    | 0.28054    | 0.28054    |   0.0 |  2.34
Other   |            | 0.02855    |            |       |  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:      275946.0 ave      275946 max      275946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275946
Ave neighs/atom = 34.493250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.134793433238, Press = -7.07425606669805
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      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   -22029.665   -22029.665   -22374.437   -22374.437    333.45067    333.45067    163726.12    163726.12   -14.135451   -14.135451 
    8000   -22017.513   -22017.513   -22361.532   -22361.532    332.72251    332.72251    163844.54    163844.54   -366.64435   -366.64435 
Loop time of 12.0747 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.155 ns/day, 3.354 hours/ns, 82.818 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    | 11.726     | 11.726     | 11.726     |   0.0 | 97.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039884   | 0.039884   | 0.039884   |   0.0 |  0.33
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.28       | 0.28       | 0.28       |   0.0 |  2.32
Other   |            | 0.02859    |            |       |  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:      275158.0 ave      275158 max      275158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275158
Ave neighs/atom = 34.394750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.078594163878, Press = 3.97956158501109
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      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   -22017.513   -22017.513   -22361.532   -22361.532    332.72251    332.72251    163844.54    163844.54   -366.64435   -366.64435 
    9000   -22027.527   -22027.527   -22372.728   -22372.728    333.86634    333.86634    163636.38    163636.38    394.59293    394.59293 
Loop time of 11.6031 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.446 ns/day, 3.223 hours/ns, 86.184 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    | 11.265     | 11.265     | 11.265     |   0.0 | 97.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038587   | 0.038587   | 0.038587   |   0.0 |  0.33
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.27222    | 0.27222    | 0.27222    |   0.0 |  2.35
Other   |            | 0.0272     |            |       |  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:      275342.0 ave      275342 max      275342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275342
Ave neighs/atom = 34.417750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.038252141936, Press = 3.77342192637458
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      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   -22027.527   -22027.527   -22372.728   -22372.728    333.86634    333.86634    163636.38    163636.38    394.59293    394.59293 
   10000   -22024.461   -22024.461   -22360.659   -22360.659    325.15787    325.15787    163712.64    163712.64    101.05364    101.05364 
Loop time of 11.6167 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.438 ns/day, 3.227 hours/ns, 86.083 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    | 11.278     | 11.278     | 11.278     |   0.0 | 97.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03852    | 0.03852    | 0.03852    |   0.0 |  0.33
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.27251    | 0.27251    | 0.27251    |   0.0 |  2.35
Other   |            | 0.0273     |            |       |  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:      275558.0 ave      275558 max      275558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275558
Ave neighs/atom = 34.444750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.168892326443, Press = -2.76107743735471
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      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   -22024.461   -22024.461   -22360.659   -22360.659    325.15787    325.15787    163712.64    163712.64    101.05364    101.05364 
   11000     -22018.6     -22018.6   -22369.674   -22369.674    339.54488    339.54488    163946.45    163946.45     -777.967     -777.967 
Loop time of 11.8236 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.307 ns/day, 3.284 hours/ns, 84.577 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    | 11.482     | 11.482     | 11.482     |   0.0 | 97.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038893   | 0.038893   | 0.038893   |   0.0 |  0.33
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.27461    | 0.27461    | 0.27461    |   0.0 |  2.32
Other   |            | 0.02777    |            |       |  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:      275624.0 ave      275624 max      275624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275624
Ave neighs/atom = 34.453000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.222971770567, Press = 2.48640570296289
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      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     -22018.6     -22018.6   -22369.674   -22369.674    339.54488    339.54488    163946.45    163946.45     -777.967     -777.967 
   12000   -22027.147   -22027.147   -22357.109   -22357.109    319.12726    319.12726    163535.66    163535.66    698.11196    698.11196 
Loop time of 11.1865 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.724 ns/day, 3.107 hours/ns, 89.394 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    | 10.859     | 10.859     | 10.859     |   0.0 | 97.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037054   | 0.037054   | 0.037054   |   0.0 |  0.33
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.26406    | 0.26406    | 0.26406    |   0.0 |  2.36
Other   |            | 0.026      |            |       |  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:      274974.0 ave      274974 max      274974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274974
Ave neighs/atom = 34.371750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.314745881507, Press = 4.76501576565419
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      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   -22027.147   -22027.147   -22357.109   -22357.109    319.12726    319.12726    163535.66    163535.66    698.11196    698.11196 
   13000   -22032.081   -22032.081   -22369.608   -22369.608    326.44394    326.44394    163711.92    163711.92    4.9700036    4.9700036 
Loop time of 10.9555 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.886 ns/day, 3.043 hours/ns, 91.278 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    | 10.633     | 10.633     | 10.633     |   0.0 | 97.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036488   | 0.036488   | 0.036488   |   0.0 |  0.33
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.26091    | 0.26091    | 0.26091    |   0.0 |  2.38
Other   |            | 0.02524    |            |       |  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:      275860.0 ave      275860 max      275860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275860
Ave neighs/atom = 34.482500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.169940528252, Press = -1.04879901162416
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      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   -22032.081   -22032.081   -22369.608   -22369.608    326.44394    326.44394    163711.92    163711.92    4.9700036    4.9700036 
   14000   -22024.281   -22024.281   -22366.972   -22366.972      331.438      331.438    163809.52    163809.52   -279.45201   -279.45201 
Loop time of 11.0481 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.820 ns/day, 3.069 hours/ns, 90.513 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    | 10.724     | 10.724     | 10.724     |   0.0 | 97.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036574   | 0.036574   | 0.036574   |   0.0 |  0.33
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.26235    | 0.26235    | 0.26235    |   0.0 |  2.37
Other   |            | 0.0255     |            |       |  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:      275380.0 ave      275380 max      275380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275380
Ave neighs/atom = 34.422500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.140201106969, Press = 1.08818229252295
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      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   -22024.281   -22024.281   -22366.972   -22366.972      331.438      331.438    163809.52    163809.52   -279.45201   -279.45201 
   15000   -22023.709   -22023.709   -22365.575   -22365.575    330.64008    330.64008    163660.02    163660.02    290.96181    290.96181 
Loop time of 11.0758 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.801 ns/day, 3.077 hours/ns, 90.287 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    | 10.752     | 10.752     | 10.752     |   0.0 | 97.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036421   | 0.036421   | 0.036421   |   0.0 |  0.33
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.26171    | 0.26171    | 0.26171    |   0.0 |  2.36
Other   |            | 0.02533    |            |       |  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:      275306.0 ave      275306 max      275306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275306
Ave neighs/atom = 34.413250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.071620403555, Press = 1.60340361890168
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      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   -22023.709   -22023.709   -22365.575   -22365.575    330.64008    330.64008    163660.02    163660.02    290.96181    290.96181 
   16000   -22031.682   -22031.682   -22376.784   -22376.784    333.76993    333.76993    163682.88    163682.88    150.47848    150.47848 
Loop time of 11.304 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.643 ns/day, 3.140 hours/ns, 88.465 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    | 10.975     | 10.975     | 10.975     |   0.0 | 97.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036972   | 0.036972   | 0.036972   |   0.0 |  0.33
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.26613    | 0.26613    | 0.26613    |   0.0 |  2.35
Other   |            | 0.02594    |            |       |  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:      275438.0 ave      275438 max      275438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275438
Ave neighs/atom = 34.429750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.024110917879, Press = -1.32543357870371
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      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   -22031.682   -22031.682   -22376.784   -22376.784    333.76993    333.76993    163682.88    163682.88    150.47848    150.47848 
   17000   -22020.588   -22020.588   -22361.951   -22361.951    330.15325    330.15325     164033.9     164033.9     -1166.36     -1166.36 
Loop time of 11.0411 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.825 ns/day, 3.067 hours/ns, 90.571 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    | 10.718     | 10.718     | 10.718     |   0.0 | 97.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036686   | 0.036686   | 0.036686   |   0.0 |  0.33
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.26125    | 0.26125    | 0.26125    |   0.0 |  2.37
Other   |            | 0.02549    |            |       |  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:      275212.0 ave      275212 max      275212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275212
Ave neighs/atom = 34.401500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.054814244378, Press = 0.957255255461019
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      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   -22020.588   -22020.588   -22361.951   -22361.951    330.15325    330.15325     164033.9     164033.9     -1166.36     -1166.36 
   18000   -22022.743   -22022.743   -22388.208   -22388.208     353.4643     353.4643    163621.47    163621.47    486.97479    486.97479 
Loop time of 11.0994 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.784 ns/day, 3.083 hours/ns, 90.095 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    | 10.776     | 10.776     | 10.776     |   0.0 | 97.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036498   | 0.036498   | 0.036498   |   0.0 |  0.33
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.26146    | 0.26146    | 0.26146    |   0.0 |  2.36
Other   |            | 0.0256     |            |       |  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:      275056.0 ave      275056 max      275056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275056
Ave neighs/atom = 34.382000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.075134307671, Press = 2.22063678801354
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      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   -22022.743   -22022.743   -22388.208   -22388.208     353.4643     353.4643    163621.47    163621.47    486.97479    486.97479 
   19000   -22027.998   -22027.998   -22375.273   -22375.273    335.87079    335.87079    163642.22    163642.22     334.2249     334.2249 
Loop time of 11.1215 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.769 ns/day, 3.089 hours/ns, 89.916 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    | 10.795     | 10.795     | 10.795     |   0.0 | 97.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036636   | 0.036636   | 0.036636   |   0.0 |  0.33
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.26384    | 0.26384    | 0.26384    |   0.0 |  2.37
Other   |            | 0.02576    |            |       |  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:      274864.0 ave      274864 max      274864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274864
Ave neighs/atom = 34.358000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.04902300709, Press = -0.467816777321614
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      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   -22027.998   -22027.998   -22375.273   -22375.273    335.87079    335.87079    163642.22    163642.22     334.2249     334.2249 
   20000   -22019.924   -22019.924   -22366.716   -22366.716    335.40452    335.40452    163861.08    163861.08   -504.75671   -504.75671 
Loop time of 11.2361 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.690 ns/day, 3.121 hours/ns, 88.999 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    | 10.909     | 10.909     | 10.909     |   0.0 | 97.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036883   | 0.036883   | 0.036883   |   0.0 |  0.33
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.26402    | 0.26402    | 0.26402    |   0.0 |  2.35
Other   |            | 0.02582    |            |       |  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:      275334.0 ave      275334 max      275334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275334
Ave neighs/atom = 34.416750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
163734.925805474

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0