# 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 5.432114839553833*${_u_distance}
variable latticeconst_converted equal 5.432114839553833*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43211483955383
Lattice spacing in x,y,z = 5.4321148 5.4321148 5.4321148
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 (54.321148 54.321148 54.321148)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.321148 54.321148 54.321148)
  create_atoms CPU = 0.008 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 Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000
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 160290.147365521    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160290.147365521/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160290.147365521/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160290.147365521/(1*1*${_u_distance})
variable      V0_metal equal 160290.147365521/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160290.147365521*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160290.147365521 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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_501246546792_000#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 = 4.8
  ghost atom cutoff = 4.8
  binsize = 2.4, bins = 23 23 23
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.8
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36727.879   -36727.879   -37030.982   -37030.982       293.15       293.15    160290.15    160290.15    2019.7753    2019.7753 
    1000   -36401.305   -36401.305    -36714.12    -36714.12    302.54236    302.54236    160986.88    160986.88    919.84658    919.84658 
Loop time of 55.6395 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.553 ns/day, 15.455 hours/ns, 17.973 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    | 54.916     | 54.916     | 54.916     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049123   | 0.049123   | 0.049123   |   0.0 |  0.09
Output  | 0.00043967 | 0.00043967 | 0.00043967 |   0.0 |  0.00
Modify  | 0.60267    | 0.60267    | 0.60267    |   0.0 |  1.08
Other   |            | 0.07158    |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 4.8
  ghost atom cutoff = 4.8
  binsize = 2.4, bins = 23 23 23
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.8
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36401.305   -36401.305    -36714.12    -36714.12    302.54236    302.54236    160986.88    160986.88    919.84658    919.84658 
    2000   -36430.215   -36430.215   -36736.048   -36736.048    295.79083    295.79083    161065.36    161065.36    418.19958    418.19958 
Loop time of 54.3733 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.589 ns/day, 15.104 hours/ns, 18.391 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    | 53.669     | 53.669     | 53.669     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047855   | 0.047855   | 0.047855   |   0.0 |  0.09
Output  | 0.00015213 | 0.00015213 | 0.00015213 |   0.0 |  0.00
Modify  | 0.5889     | 0.5889     | 0.5889     |   0.0 |  1.08
Other   |            | 0.06758    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      223962.0 ave      223962 max      223962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223962
Ave neighs/atom = 27.995250
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 = 4.8
  ghost atom cutoff = 4.8
  binsize = 2.4, bins = 23 23 23
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.8
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36430.215   -36430.215   -36736.048   -36736.048    295.79083    295.79083    161065.36    161065.36    418.19958    418.19958 
    3000   -36420.134   -36420.134   -36720.477   -36720.477    290.48079    290.48079    161177.17    161177.17   -310.33141   -310.33141 
Loop time of 63.0992 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.369 ns/day, 17.528 hours/ns, 15.848 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    | 62.277     | 62.277     | 62.277     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054898   | 0.054898   | 0.054898   |   0.0 |  0.09
Output  | 0.00014495 | 0.00014495 | 0.00014495 |   0.0 |  0.00
Modify  | 0.68651    | 0.68651    | 0.68651    |   0.0 |  1.09
Other   |            | 0.08018    |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      223974.0 ave      223974 max      223974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223974
Ave neighs/atom = 27.996750
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 = 4.8
  ghost atom cutoff = 4.8
  binsize = 2.4, bins = 23 23 23
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.8
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36420.134   -36420.134   -36720.477   -36720.477    290.48079    290.48079    161177.17    161177.17   -310.33141   -310.33141 
    4000   -36421.325   -36421.325   -36725.645   -36725.645    294.32666    294.32666    161176.76    161176.76   -265.87915   -265.87915 
Loop time of 61.7868 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.398 ns/day, 17.163 hours/ns, 16.185 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    | 60.977     | 60.977     | 60.977     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054339   | 0.054339   | 0.054339   |   0.0 |  0.09
Output  | 0.00015977 | 0.00015977 | 0.00015977 |   0.0 |  0.00
Modify  | 0.67655    | 0.67655    | 0.67655    |   0.0 |  1.09
Other   |            | 0.07869    |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      223950.0 ave      223950 max      223950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223950
Ave neighs/atom = 27.993750
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 = 4.8
  ghost atom cutoff = 4.8
  binsize = 2.4, bins = 23 23 23
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.8
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36421.325   -36421.325   -36725.645   -36725.645    294.32666    294.32666    161176.76    161176.76   -265.87915   -265.87915 
    5000   -36425.933   -36425.933   -36731.694   -36731.694    295.72102    295.72102    161104.16    161104.16    187.96804    187.96804 
Loop time of 68.0875 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.269 ns/day, 18.913 hours/ns, 14.687 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    | 67.201     | 67.201     | 67.201     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059157   | 0.059157   | 0.059157   |   0.0 |  0.09
Output  | 0.00012118 | 0.00012118 | 0.00012118 |   0.0 |  0.00
Modify  | 0.74015    | 0.74015    | 0.74015    |   0.0 |  1.09
Other   |            | 0.08658    |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      223960.0 ave      223960 max      223960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223960
Ave neighs/atom = 27.995000
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 = 293.302025381646, Press = 52.5743450098053
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 = 4.8
  ghost atom cutoff = 4.8
  binsize = 2.4, bins = 23 23 23
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.8
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36425.933   -36425.933   -36731.694   -36731.694    295.72102    295.72102    161104.16    161104.16    187.96804    187.96804 
    6000   -36417.344   -36417.344   -36725.588   -36725.588    298.12238    298.12238    161083.79    161083.79    263.03938    263.03938 
Loop time of 63.111 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.369 ns/day, 17.531 hours/ns, 15.845 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    | 62.269     | 62.269     | 62.269     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055379   | 0.055379   | 0.055379   |   0.0 |  0.09
Output  | 0.00014047 | 0.00014047 | 0.00014047 |   0.0 |  0.00
Modify  | 0.70573    | 0.70573    | 0.70573    |   0.0 |  1.12
Other   |            | 0.0804     |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      223968.0 ave      223968 max      223968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223968
Ave neighs/atom = 27.996000
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 = 292.773257893294, Press = 9.46550110280176
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 = 4.8
  ghost atom cutoff = 4.8
  binsize = 2.4, bins = 23 23 23
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.8
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36417.344   -36417.344   -36725.588   -36725.588    298.12238    298.12238    161083.79    161083.79    263.03938    263.03938 
    7000   -36427.804   -36427.804    -36722.95    -36722.95    285.45402    285.45402    161094.32    161094.32    114.76885    114.76885 
Loop time of 62.3909 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.385 ns/day, 17.331 hours/ns, 16.028 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    | 61.564     | 61.564     | 61.564     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054507   | 0.054507   | 0.054507   |   0.0 |  0.09
Output  | 0.00019533 | 0.00019533 | 0.00019533 |   0.0 |  0.00
Modify  | 0.69341    | 0.69341    | 0.69341    |   0.0 |  1.11
Other   |            | 0.07889    |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      223974.0 ave      223974 max      223974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223974
Ave neighs/atom = 27.996750
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 = 293.0064806507, Press = 3.69270370485098
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 = 4.8
  ghost atom cutoff = 4.8
  binsize = 2.4, bins = 23 23 23
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.8
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36427.804   -36427.804    -36722.95    -36722.95    285.45402    285.45402    161094.32    161094.32    114.76885    114.76885 
    8000   -36419.795   -36419.795   -36720.555   -36720.555     290.8835     290.8835    161064.58    161064.58    287.80323    287.80323 
Loop time of 62.582 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.381 ns/day, 17.384 hours/ns, 15.979 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    | 61.755     | 61.755     | 61.755     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054657   | 0.054657   | 0.054657   |   0.0 |  0.09
Output  | 0.00012498 | 0.00012498 | 0.00012498 |   0.0 |  0.00
Modify  | 0.69322    | 0.69322    | 0.69322    |   0.0 |  1.11
Other   |            | 0.07938    |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      223958.0 ave      223958 max      223958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223958
Ave neighs/atom = 27.994750
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 = 293.125617300902, Press = 6.70524199151879
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 = 4.8
  ghost atom cutoff = 4.8
  binsize = 2.4, bins = 23 23 23
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.8
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36419.795   -36419.795   -36720.555   -36720.555     290.8835     290.8835    161064.58    161064.58    287.80323    287.80323 
    9000   -36425.272   -36425.272   -36722.441   -36722.441    287.41078    287.41078    161067.65    161067.65    270.98077    270.98077 
Loop time of 61.2097 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.412 ns/day, 17.003 hours/ns, 16.337 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    | 60.4       | 60.4       | 60.4       |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053528   | 0.053528   | 0.053528   |   0.0 |  0.09
Output  | 0.00011962 | 0.00011962 | 0.00011962 |   0.0 |  0.00
Modify  | 0.67915    | 0.67915    | 0.67915    |   0.0 |  1.11
Other   |            | 0.07742    |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      223950.0 ave      223950 max      223950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223950
Ave neighs/atom = 27.993750
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 = 293.029573643528, Press = 5.1199643105865
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 = 4.8
  ghost atom cutoff = 4.8
  binsize = 2.4, bins = 23 23 23
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.8
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36425.272   -36425.272   -36722.441   -36722.441    287.41078    287.41078    161067.65    161067.65    270.98077    270.98077 
   10000   -36424.444   -36424.444   -36731.363   -36731.363    296.84048    296.84048    161092.05    161092.05    263.04818    263.04818 
Loop time of 63.8921 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.352 ns/day, 17.748 hours/ns, 15.651 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.047     | 63.047     | 63.047     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05486    | 0.05486    | 0.05486    |   0.0 |  0.09
Output  | 0.00012728 | 0.00012728 | 0.00012728 |   0.0 |  0.00
Modify  | 0.70804    | 0.70804    | 0.70804    |   0.0 |  1.11
Other   |            | 0.08167    |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      223950.0 ave      223950 max      223950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223950
Ave neighs/atom = 27.993750
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 = 293.133965540201, Press = 4.9524025287845
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 = 4.8
  ghost atom cutoff = 4.8
  binsize = 2.4, bins = 23 23 23
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.8
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36424.444   -36424.444   -36731.363   -36731.363    296.84048    296.84048    161092.05    161092.05    263.04818    263.04818 
   11000   -36415.891   -36415.891   -36725.695   -36725.695    299.63134    299.63134    161111.73    161111.73    296.89511    296.89511 
Loop time of 66.8242 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.293 ns/day, 18.562 hours/ns, 14.965 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    | 65.928     | 65.928     | 65.928     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057801   | 0.057801   | 0.057801   |   0.0 |  0.09
Output  | 0.000121   | 0.000121   | 0.000121   |   0.0 |  0.00
Modify  | 0.75177    | 0.75177    | 0.75177    |   0.0 |  1.12
Other   |            | 0.08665    |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      223984.0 ave      223984 max      223984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223984
Ave neighs/atom = 27.998000
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 = 293.200365511072, Press = 2.24781607047837
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 = 4.8
  ghost atom cutoff = 4.8
  binsize = 2.4, bins = 23 23 23
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.8
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36415.891   -36415.891   -36725.695   -36725.695    299.63134    299.63134    161111.73    161111.73    296.89511    296.89511 
   12000   -36423.844   -36423.844   -36725.582   -36725.582    291.83063    291.83063    161167.14    161167.14    -274.9684    -274.9684 
Loop time of 61.8396 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.397 ns/day, 17.178 hours/ns, 16.171 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    | 61.031     | 61.031     | 61.031     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052367   | 0.052367   | 0.052367   |   0.0 |  0.08
Output  | 0.00024101 | 0.00024101 | 0.00024101 |   0.0 |  0.00
Modify  | 0.67876    | 0.67876    | 0.67876    |   0.0 |  1.10
Other   |            | 0.07708    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      223970.0 ave      223970 max      223970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223970
Ave neighs/atom = 27.996250
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 = 293.352482024726, Press = 2.3231641814334
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 = 4.8
  ghost atom cutoff = 4.8
  binsize = 2.4, bins = 23 23 23
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.8
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36423.844   -36423.844   -36725.582   -36725.582    291.83063    291.83063    161167.14    161167.14    -274.9684    -274.9684 
   13000   -36422.085   -36422.085   -36726.353   -36726.353    294.27746    294.27746    161199.78    161199.78   -314.55672   -314.55672 
Loop time of 53.7313 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.608 ns/day, 14.925 hours/ns, 18.611 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    | 53.028     | 53.028     | 53.028     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046048   | 0.046048   | 0.046048   |   0.0 |  0.09
Output  | 0.00012281 | 0.00012281 | 0.00012281 |   0.0 |  0.00
Modify  | 0.59063    | 0.59063    | 0.59063    |   0.0 |  1.10
Other   |            | 0.06652    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      223960.0 ave      223960 max      223960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223960
Ave neighs/atom = 27.995000
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 = 293.335508162347, Press = 2.05300726027321
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 = 4.8
  ghost atom cutoff = 4.8
  binsize = 2.4, bins = 23 23 23
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.8
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36422.085   -36422.085   -36726.353   -36726.353    294.27746    294.27746    161199.78    161199.78   -314.55672   -314.55672 
   14000   -36428.769   -36428.769   -36721.594   -36721.594    283.20993    283.20993    161183.45    161183.45   -379.06615   -379.06615 
Loop time of 50.5859 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.708 ns/day, 14.052 hours/ns, 19.768 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    | 49.928     | 49.928     | 49.928     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043422   | 0.043422   | 0.043422   |   0.0 |  0.09
Output  | 0.00018748 | 0.00018748 | 0.00018748 |   0.0 |  0.00
Modify  | 0.55259    | 0.55259    | 0.55259    |   0.0 |  1.09
Other   |            | 0.06162    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      223970.0 ave      223970 max      223970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223970
Ave neighs/atom = 27.996250
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 = 293.196279342683, Press = 0.663892229996652
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 = 4.8
  ghost atom cutoff = 4.8
  binsize = 2.4, bins = 23 23 23
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.8
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36428.769   -36428.769   -36721.594   -36721.594    283.20993    283.20993    161183.45    161183.45   -379.06615   -379.06615 
   15000   -36421.106   -36421.106   -36734.605   -36734.605    303.20463    303.20463    161127.32    161127.32    202.67437    202.67437 
Loop time of 50.5827 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.708 ns/day, 14.051 hours/ns, 19.770 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    | 49.924     | 49.924     | 49.924     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043497   | 0.043497   | 0.043497   |   0.0 |  0.09
Output  | 0.00011134 | 0.00011134 | 0.00011134 |   0.0 |  0.00
Modify  | 0.55316    | 0.55316    | 0.55316    |   0.0 |  1.09
Other   |            | 0.06147    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      223944.0 ave      223944 max      223944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223944
Ave neighs/atom = 27.993000
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
161132.403421686

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0