# 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 5.431141197681427*${_u_distance}
variable latticeconst_converted equal 5.431141197681427*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43114119768143
Lattice spacing in x,y,z = 5.4311412 5.4311412 5.4311412
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.311412 54.311412 54.311412)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0 0 0) to (54.311412 54.311412 54.311412)
  create_atoms CPU = 0.009 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 MEAM_LAMMPS_DuLenoskyHennig_2011_Si__MO_883726743759_002
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 160203.972515028    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160203.972515028/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160203.972515028/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160203.972515028/(1*1*${_u_distance})
variable      V0_metal equal 160203.972515028/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160203.972515028*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160203.972515028 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_883726743759_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.657 | 8.657 | 8.657 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -36700.598     -36700.598     -37045.059     -37045.059      333.15         333.15         160203.97      160203.97      2296.616       2296.616     
      1000  -36311.18      -36311.18      -36668.302     -36668.302      345.39596      345.39596      159322.51      159322.51     -147.18403     -147.18403    
Loop time of 575.799 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.150 ns/day, 159.944 hours/ns, 1.737 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 573.99     | 573.99     | 573.99     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25428    | 0.25428    | 0.25428    |   0.0 |  0.04
Output  | 0.00033064 | 0.00033064 | 0.00033064 |   0.0 |  0.00
Modify  | 1.384      | 1.384      | 1.384      |   0.0 |  0.24
Other   |            | 0.1691     |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       688000 ave      688000 max      688000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688000
Ave neighs/atom = 86
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -36311.18      -36311.18      -36668.302     -36668.302      345.39596      345.39596      159322.51      159322.51     -147.18403     -147.18403    
      2000  -36352.596     -36352.596     -36687.419     -36687.419      323.8283       323.8283       159270.66      159270.66      373.20248      373.20248    
Loop time of 589.15 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.147 ns/day, 163.653 hours/ns, 1.697 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 587.28     | 587.28     | 587.28     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25417    | 0.25417    | 0.25417    |   0.0 |  0.04
Output  | 0.00027597 | 0.00027597 | 0.00027597 |   0.0 |  0.00
Modify  | 1.4395     | 1.4395     | 1.4395     |   0.0 |  0.24
Other   |            | 0.1743     |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       684040 ave      684040 max      684040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684040
Ave neighs/atom = 85.505
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -36352.596     -36352.596     -36687.419     -36687.419      323.8283       323.8283       159270.66      159270.66      373.20248      373.20248    
      3000  -36325.47      -36325.47      -36673.308     -36673.308      336.41556      336.41556      159127.16      159127.16      685.13727      685.13727    
Loop time of 589.705 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.147 ns/day, 163.807 hours/ns, 1.696 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 587.84     | 587.84     | 587.84     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25697    | 0.25697    | 0.25697    |   0.0 |  0.04
Output  | 0.00028008 | 0.00028008 | 0.00028008 |   0.0 |  0.00
Modify  | 1.4392     | 1.4392     | 1.4392     |   0.0 |  0.24
Other   |            | 0.1726     |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       684460 ave      684460 max      684460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684460
Ave neighs/atom = 85.5575
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -36325.47      -36325.47      -36673.308     -36673.308      336.41556      336.41556      159127.16      159127.16      685.13727      685.13727    
      4000  -36344.8       -36344.8       -36685.895     -36685.895      329.89477      329.89477      159264.01      159264.01     -171.6699      -171.6699     
Loop time of 591.227 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.146 ns/day, 164.230 hours/ns, 1.691 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    | 589.36     | 589.36     | 589.36     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25539    | 0.25539    | 0.25539    |   0.0 |  0.04
Output  | 0.00027452 | 0.00027452 | 0.00027452 |   0.0 |  0.00
Modify  | 1.4368     | 1.4368     | 1.4368     |   0.0 |  0.24
Other   |            | 0.1716     |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       684310 ave      684310 max      684310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684310
Ave neighs/atom = 85.53875
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -36344.8       -36344.8       -36685.895     -36685.895      329.89477      329.89477      159264.01      159264.01     -171.6699      -171.6699     
      5000  -36334.223     -36334.223     -36681.288     -36681.288      335.66892      335.66892      159271.04      159271.04     -0.57079498    -0.57079498   
Loop time of 587.479 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.147 ns/day, 163.189 hours/ns, 1.702 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 585.65     | 585.65     | 585.65     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25155    | 0.25155    | 0.25155    |   0.0 |  0.04
Output  | 0.00030058 | 0.00030058 | 0.00030058 |   0.0 |  0.00
Modify  | 1.4047     | 1.4047     | 1.4047     |   0.0 |  0.24
Other   |            | 0.1705     |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       683878 ave      683878 max      683878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 683878
Ave neighs/atom = 85.48475
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 = 335.818587562732, Press = -133.704972242333
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -36334.223     -36334.223     -36681.288     -36681.288      335.66892      335.66892      159271.04      159271.04     -0.57079498    -0.57079498   
      6000  -36336.929     -36336.929     -36682.439     -36682.439      334.16422      334.16422      159220.32      159220.32      204.29064      204.29064    
Loop time of 591.142 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.146 ns/day, 164.206 hours/ns, 1.692 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    | 589.22     | 589.22     | 589.22     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25581    | 0.25581    | 0.25581    |   0.0 |  0.04
Output  | 0.00023214 | 0.00023214 | 0.00023214 |   0.0 |  0.00
Modify  | 1.4931     | 1.4931     | 1.4931     |   0.0 |  0.25
Other   |            | 0.1738     |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       684168 ave      684168 max      684168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684168
Ave neighs/atom = 85.521
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 = 332.830149656257, Press = -30.0851817420989
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -36336.929     -36336.929     -36682.439     -36682.439      334.16422      334.16422      159220.32      159220.32      204.29064      204.29064    
      7000  -36339.088     -36339.088     -36684.725     -36684.725      334.28707      334.28707      159188.41      159188.41      298.44718      298.44718    
Loop time of 589.903 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.146 ns/day, 163.862 hours/ns, 1.695 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 588.02     | 588.02     | 588.02     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25193    | 0.25193    | 0.25193    |   0.0 |  0.04
Output  | 0.00027941 | 0.00027941 | 0.00027941 |   0.0 |  0.00
Modify  | 1.4559     | 1.4559     | 1.4559     |   0.0 |  0.25
Other   |            | 0.1723     |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       684276 ave      684276 max      684276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684276
Ave neighs/atom = 85.5345
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 = 333.215809477372, Press = 3.56274766626137
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -36339.088     -36339.088     -36684.725     -36684.725      334.28707      334.28707      159188.41      159188.41      298.44718      298.44718    
      8000  -36334.854     -36334.854     -36677.391     -36677.391      331.28888      331.28888      159258.63      159258.63      44.955807      44.955807    
Loop time of 584.037 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.148 ns/day, 162.233 hours/ns, 1.712 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 582.17     | 582.17     | 582.17     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25162    | 0.25162    | 0.25162    |   0.0 |  0.04
Output  | 0.00023559 | 0.00023559 | 0.00023559 |   0.0 |  0.00
Modify  | 1.4401     | 1.4401     | 1.4401     |   0.0 |  0.25
Other   |            | 0.1707     |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       684190 ave      684190 max      684190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684190
Ave neighs/atom = 85.52375
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 = 333.070282529127, Press = 2.68617643725688
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -36334.854     -36334.854     -36677.391     -36677.391      331.28888      331.28888      159258.63      159258.63      44.955807      44.955807    
      9000  -36339.267     -36339.267     -36682.275     -36682.275      331.74481      331.74481      159361.6       159361.6      -384.03406     -384.03406    
Loop time of 589.387 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.147 ns/day, 163.719 hours/ns, 1.697 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    | 587.49     | 587.49     | 587.49     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25252    | 0.25252    | 0.25252    |   0.0 |  0.04
Output  | 0.00040834 | 0.00040834 | 0.00040834 |   0.0 |  0.00
Modify  | 1.4684     | 1.4684     | 1.4684     |   0.0 |  0.25
Other   |            | 0.1727     |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       684172 ave      684172 max      684172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684172
Ave neighs/atom = 85.5215
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 = 333.146293880838, Press = -7.19773917233502
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -36339.267     -36339.267     -36682.275     -36682.275      331.74481      331.74481      159361.6       159361.6      -384.03406     -384.03406    
     10000  -36335.772     -36335.772     -36679.736     -36679.736      332.66895      332.66895      159188.56      159188.56      111.85424      111.85424    
Loop time of 587.28 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.147 ns/day, 163.133 hours/ns, 1.703 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 585.4      | 585.4      | 585.4      |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25232    | 0.25232    | 0.25232    |   0.0 |  0.04
Output  | 0.00028762 | 0.00028762 | 0.00028762 |   0.0 |  0.00
Modify  | 1.4598     | 1.4598     | 1.4598     |   0.0 |  0.25
Other   |            | 0.171      |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       684090 ave      684090 max      684090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684090
Ave neighs/atom = 85.51125
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 = 333.110692086483, Press = -2.79864269100085
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -36335.772     -36335.772     -36679.736     -36679.736      332.66895      332.66895      159188.56      159188.56      111.85424      111.85424    
     11000  -36338.939     -36338.939     -36681.133     -36681.133      330.95744      330.95744      159128.87      159128.87      737.11885      737.11885    
Loop time of 585.15 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.148 ns/day, 162.542 hours/ns, 1.709 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    | 583.27     | 583.27     | 583.27     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25301    | 0.25301    | 0.25301    |   0.0 |  0.04
Output  | 0.00023676 | 0.00023676 | 0.00023676 |   0.0 |  0.00
Modify  | 1.4583     | 1.4583     | 1.4583     |   0.0 |  0.25
Other   |            | 0.1712     |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       683986 ave      683986 max      683986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 683986
Ave neighs/atom = 85.49825
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 = 333.196847968961, Press = 0.209246111420922
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -36338.939     -36338.939     -36681.133     -36681.133      330.95744      330.95744      159128.87      159128.87      737.11885      737.11885    
     12000  -36334.403     -36334.403     -36682.76      -36682.76       336.91792      336.91792      159214.87      159214.87     -4.3161298     -4.3161298    
Loop time of 591.699 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.146 ns/day, 164.361 hours/ns, 1.690 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 589.8      | 589.8      | 589.8      |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2529     | 0.2529     | 0.2529     |   0.0 |  0.04
Output  | 0.00035542 | 0.00035542 | 0.00035542 |   0.0 |  0.00
Modify  | 1.4717     | 1.4717     | 1.4717     |   0.0 |  0.25
Other   |            | 0.1731     |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       684398 ave      684398 max      684398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684398
Ave neighs/atom = 85.54975
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
159257.444758798

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0