# 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_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   -22436.296   -22436.296    -22718.72    -22718.72       273.15       273.15    162513.44    162513.44    1856.2242    1856.2242 
    1000   -22129.321   -22129.321   -22404.966   -22404.966    266.59307    266.59307    163477.78    163477.78    248.67518    248.67518 
Loop time of 10.9031 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.924 ns/day, 3.029 hours/ns, 91.717 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    | 10.544     | 10.544     | 10.544     |   0.0 | 96.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042883   | 0.042883   | 0.042883   |   0.0 |  0.39
Output  | 5.36e-05   | 5.36e-05   | 5.36e-05   |   0.0 |  0.00
Modify  | 0.28584    | 0.28584    | 0.28584    |   0.0 |  2.62
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 = 5.7893487
  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   -22129.321   -22129.321   -22404.966   -22404.966    266.59307    266.59307    163477.78    163477.78    248.67518    248.67518 
    2000   -22161.387   -22161.387   -22439.382   -22439.382    268.86639    268.86639    163575.52    163575.52   -385.16848   -385.16848 
Loop time of 11.633 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.427 ns/day, 3.231 hours/ns, 85.963 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    | 11.28      | 11.28      | 11.28      |   0.0 | 96.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042056   | 0.042056   | 0.042056   |   0.0 |  0.36
Output  | 7.5e-05    | 7.5e-05    | 7.5e-05    |   0.0 |  0.00
Modify  | 0.28074    | 0.28074    | 0.28074    |   0.0 |  2.41
Other   |            | 0.0299     |            |       |  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:      275018.0 ave      275018 max      275018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275018
Ave neighs/atom = 34.377250
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   -22161.387   -22161.387   -22439.382   -22439.382    268.86639    268.86639    163575.52    163575.52   -385.16848   -385.16848 
    3000   -22141.971   -22141.971   -22428.533   -22428.533    277.15168    277.15168    163586.19    163586.19   -224.32804   -224.32804 
Loop time of 11.7211 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.371 ns/day, 3.256 hours/ns, 85.316 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.368     | 11.368     | 11.368     |   0.0 | 96.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041788   | 0.041788   | 0.041788   |   0.0 |  0.36
Output  | 4.48e-05   | 4.48e-05   | 4.48e-05   |   0.0 |  0.00
Modify  | 0.28121    | 0.28121    | 0.28121    |   0.0 |  2.40
Other   |            | 0.02995    |            |       |  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:      274350.0 ave      274350 max      274350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274350
Ave neighs/atom = 34.293750
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   -22141.971   -22141.971   -22428.533   -22428.533    277.15168    277.15168    163586.19    163586.19   -224.32804   -224.32804 
    4000   -22152.633   -22152.633   -22439.227   -22439.227    277.18344    277.18344    163470.63    163470.63    174.81204    174.81204 
Loop time of 11.5914 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.454 ns/day, 3.220 hours/ns, 86.271 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    | 11.242     | 11.242     | 11.242     |   0.0 | 96.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041137   | 0.041137   | 0.041137   |   0.0 |  0.35
Output  | 4.61e-05   | 4.61e-05   | 4.61e-05   |   0.0 |  0.00
Modify  | 0.2788     | 0.2788     | 0.2788     |   0.0 |  2.41
Other   |            | 0.02955    |            |       |  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:      274300.0 ave      274300 max      274300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274300
Ave neighs/atom = 34.287500
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   -22152.633   -22152.633   -22439.227   -22439.227    277.18344    277.18344    163470.63    163470.63    174.81204    174.81204 
    5000   -22150.726   -22150.726   -22432.066   -22432.066    272.10197    272.10197    163380.32    163380.32     506.2498     506.2498 
Loop time of 11.4238 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.563 ns/day, 3.173 hours/ns, 87.536 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    | 11.079     | 11.079     | 11.079     |   0.0 | 96.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040467   | 0.040467   | 0.040467   |   0.0 |  0.35
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.27557    | 0.27557    | 0.27557    |   0.0 |  2.41
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:      274194.0 ave      274194 max      274194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274194
Ave neighs/atom = 34.274250
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 = 274.945644028075, Press = 46.127061441994
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   -22150.726   -22150.726   -22432.066   -22432.066    272.10197    272.10197    163380.32    163380.32     506.2498     506.2498 
    6000   -22146.362   -22146.362   -22433.589   -22433.589    277.79542    277.79542    163461.72    163461.72    273.25095    273.25095 
Loop time of 11.6322 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.428 ns/day, 3.231 hours/ns, 85.968 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.278     | 11.278     | 11.278     |   0.0 | 96.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040786   | 0.040786   | 0.040786   |   0.0 |  0.35
Output  | 4.43e-05   | 4.43e-05   | 4.43e-05   |   0.0 |  0.00
Modify  | 0.28436    | 0.28436    | 0.28436    |   0.0 |  2.44
Other   |            | 0.02932    |            |       |  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:      274472.0 ave      274472 max      274472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274472
Ave neighs/atom = 34.309000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.780341780933, Press = 29.725684812583
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   -22146.362   -22146.362   -22433.589   -22433.589    277.79542    277.79542    163461.72    163461.72    273.25095    273.25095 
    7000    -22155.09    -22155.09   -22429.153   -22429.153    265.06369    265.06369    163648.75    163648.75   -565.81665   -565.81665 
Loop time of 11.7347 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.363 ns/day, 3.260 hours/ns, 85.218 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    | 11.378     | 11.378     | 11.378     |   0.0 | 96.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041283   | 0.041283   | 0.041283   |   0.0 |  0.35
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.28537    | 0.28537    | 0.28537    |   0.0 |  2.43
Other   |            | 0.02969    |            |       |  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:      274326.0 ave      274326 max      274326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274326
Ave neighs/atom = 34.290750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.10342451954, Press = 7.35064817433977
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    -22155.09    -22155.09   -22429.153   -22429.153    265.06369    265.06369    163648.75    163648.75   -565.81665   -565.81665 
    8000   -22145.059   -22145.059   -22432.672   -22432.672    278.16813    278.16813    163606.23    163606.23   -313.95158   -313.95158 
Loop time of 11.3819 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.591 ns/day, 3.162 hours/ns, 87.858 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    | 11.031     | 11.031     | 11.031     |   0.0 | 96.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040538   | 0.040538   | 0.040538   |   0.0 |  0.36
Output  | 4.5e-05    | 4.5e-05    | 4.5e-05    |   0.0 |  0.00
Modify  | 0.28159    | 0.28159    | 0.28159    |   0.0 |  2.47
Other   |            | 0.02896    |            |       |  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:      274360.0 ave      274360 max      274360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274360
Ave neighs/atom = 34.295000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.152046425909, Press = -0.282455374841045
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   -22145.059   -22145.059   -22432.672   -22432.672    278.16813    278.16813    163606.23    163606.23   -313.95158   -313.95158 
    9000   -22152.229   -22152.229   -22436.294   -22436.294    274.73654    274.73654    163511.91    163511.91   -16.600577   -16.600577 
Loop time of 11.2101 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.707 ns/day, 3.114 hours/ns, 89.205 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    | 10.866     | 10.866     | 10.866     |   0.0 | 96.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039779   | 0.039779   | 0.039779   |   0.0 |  0.35
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.27578    | 0.27578    | 0.27578    |   0.0 |  2.46
Other   |            | 0.02831    |            |       |  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:      274252.0 ave      274252 max      274252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274252
Ave neighs/atom = 34.281500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.082006232447, Press = -1.05592874267259
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   -22152.229   -22152.229   -22436.294   -22436.294    274.73654    274.73654    163511.91    163511.91   -16.600577   -16.600577 
   10000   -22151.187   -22151.187   -22442.242   -22442.242    281.49787    281.49787    163420.22    163420.22    357.33352    357.33352 
Loop time of 11.2644 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.670 ns/day, 3.129 hours/ns, 88.775 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    | 10.92      | 10.92      | 10.92      |   0.0 | 96.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039581   | 0.039581   | 0.039581   |   0.0 |  0.35
Output  | 3.48e-05   | 3.48e-05   | 3.48e-05   |   0.0 |  0.00
Modify  | 0.27678    | 0.27678    | 0.27678    |   0.0 |  2.46
Other   |            | 0.02828    |            |       |  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:      274210.0 ave      274210 max      274210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274210
Ave neighs/atom = 34.276250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.160210690744, Press = -0.492655962993451
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   -22151.187   -22151.187   -22442.242   -22442.242    281.49787    281.49787    163420.22    163420.22    357.33352    357.33352 
   11000   -22144.278   -22144.278   -22426.027   -22426.027    272.49759    272.49759    163399.24    163399.24    492.41683    492.41683 
Loop time of 11.4257 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.562 ns/day, 3.174 hours/ns, 87.522 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    | 11.078     | 11.078     | 11.078     |   0.0 | 96.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039594   | 0.039594   | 0.039594   |   0.0 |  0.35
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.27919    | 0.27919    | 0.27919    |   0.0 |  2.44
Other   |            | 0.0285     |            |       |  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:      274236.0 ave      274236 max      274236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274236
Ave neighs/atom = 34.279500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.230159173832, Press = 2.34555661802343
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   -22144.278   -22144.278   -22426.027   -22426.027    272.49759    272.49759    163399.24    163399.24    492.41683    492.41683 
   12000   -22152.098   -22152.098    -22441.54    -22441.54    279.93762    279.93762     163501.8     163501.8    79.707579    79.707579 
Loop time of 10.9178 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.914 ns/day, 3.033 hours/ns, 91.594 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    | 10.582     | 10.582     | 10.582     |   0.0 | 96.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038375   | 0.038375   | 0.038375   |   0.0 |  0.35
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.27053    | 0.27053    | 0.27053    |   0.0 |  2.48
Other   |            | 0.02719    |            |       |  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:      274548.0 ave      274548 max      274548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274548
Ave neighs/atom = 34.318500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.177826591101, Press = 3.49679586933925
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   -22152.098   -22152.098    -22441.54    -22441.54    279.93762    279.93762     163501.8     163501.8    79.707579    79.707579 
   13000   -22147.241   -22147.241   -22431.909   -22431.909    275.32049    275.32049    163634.02    163634.02   -439.52751   -439.52751 
Loop time of 10.5332 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.203 ns/day, 2.926 hours/ns, 94.938 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.207     | 10.207     | 10.207     |   0.0 | 96.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037026   | 0.037026   | 0.037026   |   0.0 |  0.35
Output  | 3.51e-05   | 3.51e-05   | 3.51e-05   |   0.0 |  0.00
Modify  | 0.2631     | 0.2631     | 0.2631     |   0.0 |  2.50
Other   |            | 0.02578    |            |       |  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:      274016.0 ave      274016 max      274016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274016
Ave neighs/atom = 34.252000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.194217773252, Press = 1.45499222100477
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   -22147.241   -22147.241   -22431.909   -22431.909    275.32049    275.32049    163634.02    163634.02   -439.52751   -439.52751 
   14000   -22150.286   -22150.286   -22429.974   -22429.974    270.50394    270.50394    163645.94    163645.94   -526.70078   -526.70078 
Loop time of 10.7664 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.025 ns/day, 2.991 hours/ns, 92.882 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    | 10.436     | 10.436     | 10.436     |   0.0 | 96.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037504   | 0.037504   | 0.037504   |   0.0 |  0.35
Output  | 3.47e-05   | 3.47e-05   | 3.47e-05   |   0.0 |  0.00
Modify  | 0.26637    | 0.26637    | 0.26637    |   0.0 |  2.47
Other   |            | 0.02631    |            |       |  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:      274022.0 ave      274022 max      274022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274022
Ave neighs/atom = 34.252750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.222154255899, Press = -0.57815457988216
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   -22150.286   -22150.286   -22429.974   -22429.974    270.50394    270.50394    163645.94    163645.94   -526.70078   -526.70078 
   15000   -22155.337   -22155.337   -22431.757   -22431.757    267.34388    267.34388    163540.78    163540.78   -118.29903   -118.29903 
Loop time of 10.4706 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.252 ns/day, 2.908 hours/ns, 95.506 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    | 10.147     | 10.147     | 10.147     |   0.0 | 96.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036805   | 0.036805   | 0.036805   |   0.0 |  0.35
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.26089    | 0.26089    | 0.26089    |   0.0 |  2.49
Other   |            | 0.02563    |            |       |  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:      274226.0 ave      274226 max      274226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274226
Ave neighs/atom = 34.278250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.220611639818, Press = -1.33786526885885
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   -22155.337   -22155.337   -22431.757   -22431.757    267.34388    267.34388    163540.78    163540.78   -118.29903   -118.29903 
   16000   -22147.426   -22147.426   -22433.264   -22433.264    276.45213    276.45213    163452.04    163452.04    290.52286    290.52286 
Loop time of 10.7725 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.020 ns/day, 2.992 hours/ns, 92.829 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    | 10.442     | 10.442     | 10.442     |   0.0 | 96.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037566   | 0.037566   | 0.037566   |   0.0 |  0.35
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.26646    | 0.26646    | 0.26646    |   0.0 |  2.47
Other   |            | 0.0263     |            |       |  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:      274352.0 ave      274352 max      274352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274352
Ave neighs/atom = 34.294000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.129778644729, Press = -0.619415376950455
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   -22147.426   -22147.426   -22433.264   -22433.264    276.45213    276.45213    163452.04    163452.04    290.52286    290.52286 
   17000   -22147.378   -22147.378   -22429.226   -22429.226     272.5933     272.5933    163442.33    163442.33    317.78057    317.78057 
Loop time of 10.8912 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.933 ns/day, 3.025 hours/ns, 91.817 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    | 10.558     | 10.558     | 10.558     |   0.0 | 96.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037824   | 0.037824   | 0.037824   |   0.0 |  0.35
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.26877    | 0.26877    | 0.26877    |   0.0 |  2.47
Other   |            | 0.02657    |            |       |  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:      274338.0 ave      274338 max      274338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274338
Ave neighs/atom = 34.292250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.127485094865, Press = 0.5482832543672
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   -22147.378   -22147.378   -22429.226   -22429.226     272.5933     272.5933    163442.33    163442.33    317.78057    317.78057 
   18000   -22154.321   -22154.321   -22428.727   -22428.727    265.39523    265.39523    163496.18    163496.18    22.332124    22.332124 
Loop time of 10.7189 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.061 ns/day, 2.977 hours/ns, 93.293 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    | 0.037176   | 0.037176   | 0.037176   |   0.0 |  0.35
Output  | 3.51e-05   | 3.51e-05   | 3.51e-05   |   0.0 |  0.00
Modify  | 0.2647     | 0.2647     | 0.2647     |   0.0 |  2.47
Other   |            | 0.02588    |            |       |  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:      274394.0 ave      274394 max      274394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274394
Ave neighs/atom = 34.299250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.172691011368, Press = 0.838199771967484
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   -22154.321   -22154.321   -22428.727   -22428.727    265.39523    265.39523    163496.18    163496.18    22.332124    22.332124 
   19000   -22148.359   -22148.359   -22430.076   -22430.076     272.4658     272.4658    163626.31    163626.31   -438.99761   -438.99761 
Loop time of 10.5627 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.180 ns/day, 2.934 hours/ns, 94.673 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    | 10.237     | 10.237     | 10.237     |   0.0 | 96.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036996   | 0.036996   | 0.036996   |   0.0 |  0.35
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.26274    | 0.26274    | 0.26274    |   0.0 |  2.49
Other   |            | 0.02567    |            |       |  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:      274640.0 ave      274640 max      274640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274640
Ave neighs/atom = 34.330000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.157640602754, Press = 0.605146586941526
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   -22148.359   -22148.359   -22430.076   -22430.076     272.4658     272.4658    163626.31    163626.31   -438.99761   -438.99761 
   20000   -22161.186   -22161.186   -22436.761   -22436.761    266.52628    266.52628    163664.57    163664.57   -670.36507   -670.36507 
Loop time of 10.6902 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.082 ns/day, 2.969 hours/ns, 93.544 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    | 10.362     | 10.362     | 10.362     |   0.0 | 96.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03738    | 0.03738    | 0.03738    |   0.0 |  0.35
Output  | 4.57e-05   | 4.57e-05   | 4.57e-05   |   0.0 |  0.00
Modify  | 0.26496    | 0.26496    | 0.26496    |   0.0 |  2.48
Other   |            | 0.02603    |            |       |  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:      274214.0 ave      274214 max      274214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274214
Ave neighs/atom = 34.276750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.030738860066, Press = -0.736810501207755
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 
   20000   -22161.186   -22161.186   -22436.761   -22436.761    266.52628    266.52628    163664.57    163664.57   -670.36507   -670.36507 
   21000   -22146.913   -22146.913   -22429.231   -22429.231    273.04722    273.04722     163477.9     163477.9    175.64116    175.64116 
Loop time of 10.4889 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.237 ns/day, 2.914 hours/ns, 95.339 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    | 10.165     | 10.165     | 10.165     |   0.0 | 96.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036797   | 0.036797   | 0.036797   |   0.0 |  0.35
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.26128    | 0.26128    | 0.26128    |   0.0 |  2.49
Other   |            | 0.0255     |            |       |  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:      274072.0 ave      274072 max      274072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274072
Ave neighs/atom = 34.259000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.97062369325, Press = -1.47166187887401
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 
   21000   -22146.913   -22146.913   -22429.231   -22429.231    273.04722    273.04722     163477.9     163477.9    175.64116    175.64116 
   22000   -22145.517   -22145.517   -22435.894   -22435.894    280.84162    280.84162    163426.35    163426.35    411.45944    411.45944 
Loop time of 10.216 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.457 ns/day, 2.838 hours/ns, 97.885 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.9006     | 9.9006     | 9.9006     |   0.0 | 96.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035811   | 0.035811   | 0.035811   |   0.0 |  0.35
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.25559    | 0.25559    | 0.25559    |   0.0 |  2.50
Other   |            | 0.02396    |            |       |  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:      274304.0 ave      274304 max      274304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274304
Ave neighs/atom = 34.288000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
163514.654893222

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0