# 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 4.070949114859104*${_u_distance}
variable latticeconst_converted equal 4.070949114859104*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.0709491148591
Lattice spacing in x,y,z = 4.0709491 4.0709491 4.0709491
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 (40.709491 40.709491 40.709491)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.709491 40.709491 40.709491)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

kim_interactions Al

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

kim interactions Al
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_000
pair_coeff * * Al
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67466.3199780437    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67466.3199780437/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67466.3199780437/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67466.3199780437/(1*1*${_u_distance})
variable      V0_metal equal 67466.3199780437/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67466.3199780437*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67466.3199780437 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_304347095149_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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.143 | 4.143 | 4.143 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13335.298   -13335.298   -13476.493   -13476.493       273.15       273.15     67466.32     67466.32    2235.3553    2235.3553 
    1000   -13169.117   -13169.117   -13307.389   -13307.389    267.49659    267.49659    67854.288    67854.288    158.43667    158.43667 
Loop time of 96.3124 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.897 ns/day, 26.753 hours/ns, 10.383 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    | 95.92      | 95.92      | 95.92      |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038428   | 0.038428   | 0.038428   |   0.0 |  0.04
Output  | 0.00027413 | 0.00027413 | 0.00027413 |   0.0 |  0.00
Modify  | 0.30562    | 0.30562    | 0.30562    |   0.0 |  0.32
Other   |            | 0.04822    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      216000.0 ave      216000 max      216000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216000
Ave neighs/atom = 54.000000
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13169.117   -13169.117   -13307.389   -13307.389    267.49659    267.49659    67854.288    67854.288    158.43667    158.43667 
    2000    -13187.18    -13187.18   -13324.656   -13324.656    265.95609    265.95609    67764.518    67764.518    288.29937    288.29937 
Loop time of 97.5339 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.886 ns/day, 27.093 hours/ns, 10.253 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    | 97.151     | 97.151     | 97.151     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04182    | 0.04182    | 0.04182    |   0.0 |  0.04
Output  | 0.00014794 | 0.00014794 | 0.00014794 |   0.0 |  0.00
Modify  | 0.29668    | 0.29668    | 0.29668    |   0.0 |  0.30
Other   |            | 0.04439    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4559.00 ave        4559 max        4559 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:      216026.0 ave      216026 max      216026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216026
Ave neighs/atom = 54.006500
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.150 | 4.150 | 4.150 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -13187.18    -13187.18   -13324.656   -13324.656    265.95609    265.95609    67764.518    67764.518    288.29937    288.29937 
    3000   -13175.304   -13175.304   -13315.069   -13315.069    270.38369    270.38369    67770.523    67770.523    655.82058    655.82058 
Loop time of 97.7215 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.884 ns/day, 27.145 hours/ns, 10.233 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    | 97.335     | 97.335     | 97.335     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042776   | 0.042776   | 0.042776   |   0.0 |  0.04
Output  | 0.00014609 | 0.00014609 | 0.00014609 |   0.0 |  0.00
Modify  | 0.2972     | 0.2972     | 0.2972     |   0.0 |  0.30
Other   |            | 0.04614    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4654.00 ave        4654 max        4654 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:      216028.0 ave      216028 max      216028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216028
Ave neighs/atom = 54.007000
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13175.304   -13175.304   -13315.069   -13315.069    270.38369    270.38369    67770.523    67770.523    655.82058    655.82058 
    4000   -13185.248   -13185.248   -13322.765   -13322.765    266.03711    266.03711    67677.501    67677.501    1283.3079    1283.3079 
Loop time of 99.2564 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.870 ns/day, 27.571 hours/ns, 10.075 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.852     | 98.852     | 98.852     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04305    | 0.04305    | 0.04305    |   0.0 |  0.04
Output  | 0.00014484 | 0.00014484 | 0.00014484 |   0.0 |  0.00
Modify  | 0.30931    | 0.30931    | 0.30931    |   0.0 |  0.31
Other   |            | 0.0522     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4642.00 ave        4642 max        4642 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:      216042.0 ave      216042 max      216042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216042
Ave neighs/atom = 54.010500
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.150 | 4.150 | 4.150 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13185.248   -13185.248   -13322.765   -13322.765    266.03711    266.03711    67677.501    67677.501    1283.3079    1283.3079 
    5000   -13176.249   -13176.249   -13316.303   -13316.303    270.94552    270.94552    67763.873    67763.873    747.03526    747.03526 
Loop time of 97.705 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.884 ns/day, 27.140 hours/ns, 10.235 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    | 97.318     | 97.318     | 97.318     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042698   | 0.042698   | 0.042698   |   0.0 |  0.04
Output  | 0.00010893 | 0.00010893 | 0.00010893 |   0.0 |  0.00
Modify  | 0.29832    | 0.29832    | 0.29832    |   0.0 |  0.31
Other   |            | 0.04603    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4675.00 ave        4675 max        4675 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:      216020.0 ave      216020 max      216020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216020
Ave neighs/atom = 54.005000
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 = 277.079753213485, Press = 251.748908832324
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13176.249   -13176.249   -13316.303   -13316.303    270.94552    270.94552    67763.873    67763.873    747.03526    747.03526 
    6000   -13185.109   -13185.109    -13325.91    -13325.91    272.39082    272.39082    67768.776    67768.776    305.36806    305.36806 
Loop time of 97.6085 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.885 ns/day, 27.113 hours/ns, 10.245 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    | 97.209     | 97.209     | 97.209     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042534   | 0.042534   | 0.042534   |   0.0 |  0.04
Output  | 0.00011499 | 0.00011499 | 0.00011499 |   0.0 |  0.00
Modify  | 0.30904    | 0.30904    | 0.30904    |   0.0 |  0.32
Other   |            | 0.04776    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4631.00 ave        4631 max        4631 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:      216058.0 ave      216058 max      216058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216058
Ave neighs/atom = 54.014500
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 = 273.217794153115, Press = 19.0506637639667
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13185.109   -13185.109    -13325.91    -13325.91    272.39082    272.39082    67768.776    67768.776    305.36806    305.36806 
    7000   -13177.418   -13177.418   -13317.751   -13317.751    271.48428    271.48428    67824.198    67824.198    39.174796    39.174796 
Loop time of 97.6209 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.885 ns/day, 27.117 hours/ns, 10.244 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    | 97.222     | 97.222     | 97.222     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041977   | 0.041977   | 0.041977   |   0.0 |  0.04
Output  | 0.00010663 | 0.00010663 | 0.00010663 |   0.0 |  0.00
Modify  | 0.30996    | 0.30996    | 0.30996    |   0.0 |  0.32
Other   |            | 0.04659    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4567.00 ave        4567 max        4567 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:      216028.0 ave      216028 max      216028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216028
Ave neighs/atom = 54.007000
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 = 273.344278634738, Press = 10.8118426628594
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.150 | 4.150 | 4.150 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13177.418   -13177.418   -13317.751   -13317.751    271.48428    271.48428    67824.198    67824.198    39.174796    39.174796 
    8000   -13180.495   -13180.495   -13322.504   -13322.504    274.72625    274.72625    67789.118    67789.118    197.00461    197.00461 
Loop time of 97.6993 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.884 ns/day, 27.139 hours/ns, 10.235 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    | 97.302     | 97.302     | 97.302     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042612   | 0.042612   | 0.042612   |   0.0 |  0.04
Output  | 0.00010699 | 0.00010699 | 0.00010699 |   0.0 |  0.00
Modify  | 0.30789    | 0.30789    | 0.30789    |   0.0 |  0.32
Other   |            | 0.04631    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4681.00 ave        4681 max        4681 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:      216018.0 ave      216018 max      216018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216018
Ave neighs/atom = 54.004500
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 = 273.150785071584, Press = 13.9192617692002
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.150 | 4.150 | 4.150 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13180.495   -13180.495   -13322.504   -13322.504    274.72625    274.72625    67789.118    67789.118    197.00461    197.00461 
    9000   -13179.728   -13179.728   -13320.108   -13320.108    271.57347    271.57347    67777.129    67777.129     417.2345     417.2345 
Loop time of 97.7061 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.884 ns/day, 27.141 hours/ns, 10.235 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    | 97.309     | 97.309     | 97.309     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042345   | 0.042345   | 0.042345   |   0.0 |  0.04
Output  | 0.0001071  | 0.0001071  | 0.0001071  |   0.0 |  0.00
Modify  | 0.30846    | 0.30846    | 0.30846    |   0.0 |  0.32
Other   |            | 0.0466     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4669.00 ave        4669 max        4669 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:      216058.0 ave      216058 max      216058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216058
Ave neighs/atom = 54.014500
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 = 273.64590098521, Press = 11.3101081710787
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.152 | 4.152 | 4.152 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13179.728   -13179.728   -13320.108   -13320.108    271.57347    271.57347    67777.129    67777.129     417.2345     417.2345 
   10000   -13177.172   -13177.172   -13322.192   -13322.192    280.55059    280.55059    67777.363    67777.363    449.72086    449.72086 
Loop time of 97.564 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.886 ns/day, 27.101 hours/ns, 10.250 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    | 97.167     | 97.167     | 97.167     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042581   | 0.042581   | 0.042581   |   0.0 |  0.04
Output  | 0.00021014 | 0.00021014 | 0.00021014 |   0.0 |  0.00
Modify  | 0.30766    | 0.30766    | 0.30766    |   0.0 |  0.32
Other   |            | 0.04662    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4712.00 ave        4712 max        4712 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:      216038.0 ave      216038 max      216038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216038
Ave neighs/atom = 54.009500
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 = 273.643014786385, Press = 8.55895722566275
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.151 | 4.151 | 4.151 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13177.172   -13177.172   -13322.192   -13322.192    280.55059    280.55059    67777.363    67777.363    449.72086    449.72086 
   11000   -13183.367   -13183.367    -13324.44    -13324.44    272.91401    272.91401    67757.023    67757.023    396.56441    396.56441 
Loop time of 98.2084 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.880 ns/day, 27.280 hours/ns, 10.182 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    | 97.803     | 97.803     | 97.803     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042802   | 0.042802   | 0.042802   |   0.0 |  0.04
Output  | 0.00012258 | 0.00012258 | 0.00012258 |   0.0 |  0.00
Modify  | 0.31363    | 0.31363    | 0.31363    |   0.0 |  0.32
Other   |            | 0.0485     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4616.00 ave        4616 max        4616 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:      215992.0 ave      215992 max      215992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215992
Ave neighs/atom = 53.998000
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 = 273.618171610547, Press = 5.42091443900463
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.151 | 4.151 | 4.151 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13183.367   -13183.367    -13324.44    -13324.44    272.91401    272.91401    67757.023    67757.023    396.56441    396.56441 
   12000   -13179.905   -13179.905   -13323.849   -13323.849    278.46867    278.46867    67815.334    67815.334   -95.787435   -95.787435 
Loop time of 97.2619 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.888 ns/day, 27.017 hours/ns, 10.282 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    | 96.869     | 96.869     | 96.869     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0419     | 0.0419     | 0.0419     |   0.0 |  0.04
Output  | 0.00010676 | 0.00010676 | 0.00010676 |   0.0 |  0.00
Modify  | 0.30637    | 0.30637    | 0.30637    |   0.0 |  0.31
Other   |            | 0.04489    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4580.00 ave        4580 max        4580 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:      216040.0 ave      216040 max      216040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216040
Ave neighs/atom = 54.010000
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 = 273.518949282752, Press = 2.9445614282125
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.152 | 4.152 | 4.152 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13179.905   -13179.905   -13323.849   -13323.849    278.46867    278.46867    67815.334    67815.334   -95.787435   -95.787435 
   13000   -13183.899   -13183.899   -13323.238   -13323.238    269.56137    269.56137    67788.827    67788.827    79.530509    79.530509 
Loop time of 96.994 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.891 ns/day, 26.943 hours/ns, 10.310 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.599     | 96.599     | 96.599     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042153   | 0.042153   | 0.042153   |   0.0 |  0.04
Output  | 0.00010726 | 0.00010726 | 0.00010726 |   0.0 |  0.00
Modify  | 0.30641    | 0.30641    | 0.30641    |   0.0 |  0.32
Other   |            | 0.04612    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4676.00 ave        4676 max        4676 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:      216064.0 ave      216064 max      216064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216064
Ave neighs/atom = 54.016000
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 = 273.30892900062, Press = 1.79800806115165
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.152 | 4.152 | 4.152 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13183.899   -13183.899   -13323.238   -13323.238    269.56137    269.56137    67788.827    67788.827    79.530509    79.530509 
   14000    -13179.07    -13179.07   -13321.646   -13321.646    275.82211    275.82211    67777.881    67777.881    338.62038    338.62038 
Loop time of 97.0375 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.890 ns/day, 26.955 hours/ns, 10.305 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    | 96.644     | 96.644     | 96.644     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042221   | 0.042221   | 0.042221   |   0.0 |  0.04
Output  | 0.00010839 | 0.00010839 | 0.00010839 |   0.0 |  0.00
Modify  | 0.3058     | 0.3058     | 0.3058     |   0.0 |  0.32
Other   |            | 0.04571    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4686.00 ave        4686 max        4686 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:      216006.0 ave      216006 max      216006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216006
Ave neighs/atom = 54.001500
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 = 273.195801716697, Press = 1.41084162714156
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.152 | 4.152 | 4.152 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -13179.07    -13179.07   -13321.646   -13321.646    275.82211    275.82211    67777.881    67777.881    338.62038    338.62038 
   15000   -13187.619   -13187.619   -13325.951   -13325.951    267.61348    267.61348     67757.07     67757.07     320.6494     320.6494 
Loop time of 97.1599 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.889 ns/day, 26.989 hours/ns, 10.292 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.764     | 96.764     | 96.764     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04246    | 0.04246    | 0.04246    |   0.0 |  0.04
Output  | 0.00013379 | 0.00013379 | 0.00013379 |   0.0 |  0.00
Modify  | 0.30721    | 0.30721    | 0.30721    |   0.0 |  0.32
Other   |            | 0.04586    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4662.00 ave        4662 max        4662 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:      216016.0 ave      216016 max      216016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216016
Ave neighs/atom = 54.004000
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
67811.8858722021

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0