# 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 3.5612920299172397*${_u_distance}
variable latticeconst_converted equal 3.5612920299172397*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.56129202991724
Lattice spacing in x,y,z = 3.5612920 3.5612920 3.5612920
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 (35.612920 35.612920 35.612920)
  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 (35.612920 35.612920 35.612920)
  create_atoms CPU = 0.005 seconds

variable mass_converted equal 12.0107*${_u_mass}
variable mass_converted equal 12.0107*1

kim_interactions C

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

kim interactions C
#=== BEGIN kim interactions ==================================
pair_style kim EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_000
pair_coeff * * C
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 45167.1578417994    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45167.1578417994/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45167.1578417994/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45167.1578417994/(1*1*${_u_distance})
variable      V0_metal equal 45167.1578417994/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45167.1578417994*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45167.1578417994 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_634310164305_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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.652 | 8.652 | 8.652 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58691.409   -58691.409   -58994.512   -58994.512       293.15       293.15    45167.158    45167.158    7167.7749    7167.7749 
    1000   -58356.055   -58356.055   -58663.668   -58663.668    297.51231    297.51231    45318.236    45318.236     2045.988     2045.988 
Loop time of 113.012 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.765 ns/day, 31.392 hours/ns, 8.849 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    | 111.28     | 111.28     | 111.28     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24615    | 0.24615    | 0.24615    |   0.0 |  0.22
Output  | 0.00027095 | 0.00027095 | 0.00027095 |   0.0 |  0.00
Modify  | 1.3166     | 1.3166     | 1.3166     |   0.0 |  1.16
Other   |            | 0.1657     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688000.0 ave      688000 max      688000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688000
Ave neighs/atom = 86.000000
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58356.055   -58356.055   -58663.668   -58663.668    297.51231    297.51231    45318.236    45318.236     2045.988     2045.988 
    2000   -58388.448   -58388.448   -58684.937   -58684.937    286.75332    286.75332    45337.155    45337.155   -836.90802   -836.90802 
Loop time of 111.373 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.776 ns/day, 30.937 hours/ns, 8.979 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    | 109.69     | 109.69     | 109.69     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2423     | 0.2423     | 0.2423     |   0.0 |  0.22
Output  | 0.00026293 | 0.00026293 | 0.00026293 |   0.0 |  0.00
Modify  | 1.2803     | 1.2803     | 1.2803     |   0.0 |  1.15
Other   |            | 0.1626     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688330.0 ave      688330 max      688330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688330
Ave neighs/atom = 86.041250
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58388.448   -58388.448   -58684.937   -58684.937    286.75332    286.75332    45337.155    45337.155   -836.90802   -836.90802 
    3000   -58373.399   -58373.399   -58684.681   -58684.681    301.06021    301.06021    45351.292    45351.292   -1741.0451   -1741.0451 
Loop time of 110.692 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.781 ns/day, 30.748 hours/ns, 9.034 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.02     | 109.02     | 109.02     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23954    | 0.23954    | 0.23954    |   0.0 |  0.22
Output  | 0.00026362 | 0.00026362 | 0.00026362 |   0.0 |  0.00
Modify  | 1.2736     | 1.2736     | 1.2736     |   0.0 |  1.15
Other   |            | 0.1618     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688258.0 ave      688258 max      688258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688258
Ave neighs/atom = 86.032250
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58373.399   -58373.399   -58684.681   -58684.681    301.06021    301.06021    45351.292    45351.292   -1741.0451   -1741.0451 
    4000   -58379.062   -58379.062   -58687.672   -58687.672    298.47556    298.47556    45350.729    45350.729   -2041.1944   -2041.1944 
Loop time of 114.107 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.757 ns/day, 31.696 hours/ns, 8.764 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    | 112.37     | 112.37     | 112.37     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24481    | 0.24481    | 0.24481    |   0.0 |  0.21
Output  | 0.00034158 | 0.00034158 | 0.00034158 |   0.0 |  0.00
Modify  | 1.3248     | 1.3248     | 1.3248     |   0.0 |  1.16
Other   |            | 0.166      |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688212.0 ave      688212 max      688212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688212
Ave neighs/atom = 86.026500
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58379.062   -58379.062   -58687.672   -58687.672    298.47556    298.47556    45350.729    45350.729   -2041.1944   -2041.1944 
    5000   -58380.633   -58380.633   -58673.578   -58673.578     283.3256     283.3256    45333.346    45333.346   -244.74439   -244.74439 
Loop time of 117.992 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.732 ns/day, 32.775 hours/ns, 8.475 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    | 116.17     | 116.17     | 116.17     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25381    | 0.25381    | 0.25381    |   0.0 |  0.22
Output  | 0.00027353 | 0.00027353 | 0.00027353 |   0.0 |  0.00
Modify  | 1.4004     | 1.4004     | 1.4004     |   0.0 |  1.19
Other   |            | 0.1696     |            |       |  0.14

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688188.0 ave      688188 max      688188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688188
Ave neighs/atom = 86.023500
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 = 293.226957448328, Press = 1464.90482681562
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58380.633   -58380.633   -58673.578   -58673.578     283.3256     283.3256    45333.346    45333.346   -244.74439   -244.74439 
    6000   -58373.574   -58373.574   -58677.611   -58677.611    294.05402    294.05402    45295.361    45295.361     3676.822     3676.822 
Loop time of 122.402 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.706 ns/day, 34.001 hours/ns, 8.170 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    | 120.46     | 120.46     | 120.46     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26151    | 0.26151    | 0.26151    |   0.0 |  0.21
Output  | 0.00022698 | 0.00022698 | 0.00022698 |   0.0 |  0.00
Modify  | 1.5058     | 1.5058     | 1.5058     |   0.0 |  1.23
Other   |            | 0.1775     |            |       |  0.14

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688246.0 ave      688246 max      688246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688246
Ave neighs/atom = 86.030750
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 = 292.742208170156, Press = 130.292134307813
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58373.574   -58373.574   -58677.611   -58677.611    294.05402    294.05402    45295.361    45295.361     3676.822     3676.822 
    7000   -58383.546   -58383.546   -58682.018   -58682.018    288.67153    288.67153    45309.728    45309.728    1927.1407    1927.1407 
Loop time of 111.279 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.776 ns/day, 30.911 hours/ns, 8.986 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.56     | 109.56     | 109.56     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2415     | 0.2415     | 0.2415     |   0.0 |  0.22
Output  | 0.00023099 | 0.00023099 | 0.00023099 |   0.0 |  0.00
Modify  | 1.3115     | 1.3115     | 1.3115     |   0.0 |  1.18
Other   |            | 0.1638     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688246.0 ave      688246 max      688246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688246
Ave neighs/atom = 86.030750
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 = 293.040402104561, Press = 23.4716369046713
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58383.546   -58383.546   -58682.018   -58682.018    288.67153    288.67153    45309.728    45309.728    1927.1407    1927.1407 
    8000    -58373.34    -58373.34   -58682.583   -58682.583    299.08808    299.08808    45326.285    45326.285    650.93344    650.93344 
Loop time of 111.3 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.776 ns/day, 30.917 hours/ns, 8.985 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.58     | 109.58     | 109.58     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24226    | 0.24226    | 0.24226    |   0.0 |  0.22
Output  | 0.00022643 | 0.00022643 | 0.00022643 |   0.0 |  0.00
Modify  | 1.3165     | 1.3165     | 1.3165     |   0.0 |  1.18
Other   |            | 0.1626     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688336.0 ave      688336 max      688336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688336
Ave neighs/atom = 86.042000
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 = 293.090623012784, Press = 5.57434949274247
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -58373.34    -58373.34   -58682.583   -58682.583    299.08808    299.08808    45326.285    45326.285    650.93344    650.93344 
    9000   -58381.826   -58381.826   -58681.391   -58681.391    289.72784    289.72784    45340.961    45340.961   -984.81255   -984.81255 
Loop time of 111.344 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.776 ns/day, 30.929 hours/ns, 8.981 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.62     | 109.62     | 109.62     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24217    | 0.24217    | 0.24217    |   0.0 |  0.22
Output  | 0.00022782 | 0.00022782 | 0.00022782 |   0.0 |  0.00
Modify  | 1.3156     | 1.3156     | 1.3156     |   0.0 |  1.18
Other   |            | 0.1625     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688270.0 ave      688270 max      688270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688270
Ave neighs/atom = 86.033750
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 = 293.04589317849, Press = 3.26606197348567
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58381.826   -58381.826   -58681.391   -58681.391    289.72784    289.72784    45340.961    45340.961   -984.81255   -984.81255 
   10000   -58378.207   -58378.207    -58679.74    -58679.74     291.6307     291.6307    45363.098    45363.098    -3129.897    -3129.897 
Loop time of 111.36 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.776 ns/day, 30.933 hours/ns, 8.980 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.64     | 109.64     | 109.64     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24358    | 0.24358    | 0.24358    |   0.0 |  0.22
Output  | 0.00022734 | 0.00022734 | 0.00022734 |   0.0 |  0.00
Modify  | 1.3163     | 1.3163     | 1.3163     |   0.0 |  1.18
Other   |            | 0.1629     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688256.0 ave      688256 max      688256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688256
Ave neighs/atom = 86.032000
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 = 293.13647872089, Press = 6.52461282114289
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58378.207   -58378.207    -58679.74    -58679.74     291.6307     291.6307    45363.098    45363.098    -3129.897    -3129.897 
   11000     -58373.4     -58373.4   -58682.611   -58682.611    299.05668    299.05668     45372.53     45372.53   -3900.3312   -3900.3312 
Loop time of 111.342 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.776 ns/day, 30.928 hours/ns, 8.981 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.62     | 109.62     | 109.62     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2424     | 0.2424     | 0.2424     |   0.0 |  0.22
Output  | 0.0002295  | 0.0002295  | 0.0002295  |   0.0 |  0.00
Modify  | 1.3163     | 1.3163     | 1.3163     |   0.0 |  1.18
Other   |            | 0.1622     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688268.0 ave      688268 max      688268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688268
Ave neighs/atom = 86.033500
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 = 293.059311860937, Press = 21.2833248977902
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000     -58373.4     -58373.4   -58682.611   -58682.611    299.05668    299.05668     45372.53     45372.53   -3900.3312   -3900.3312 
   12000   -58380.392   -58380.392   -58686.296   -58686.296    295.85843    295.85843    45327.602    45327.602    335.62974    335.62974 
Loop time of 111.326 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.776 ns/day, 30.924 hours/ns, 8.983 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.6      | 109.6      | 109.6      |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24393    | 0.24393    | 0.24393    |   0.0 |  0.22
Output  | 0.00023001 | 0.00023001 | 0.00023001 |   0.0 |  0.00
Modify  | 1.3178     | 1.3178     | 1.3178     |   0.0 |  1.18
Other   |            | 0.162      |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688188.0 ave      688188 max      688188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688188
Ave neighs/atom = 86.023500
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 = 293.205787765657, Press = 17.9089526263991
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58380.392   -58380.392   -58686.296   -58686.296    295.85843    295.85843    45327.602    45327.602    335.62974    335.62974 
   13000   -58378.762   -58378.762   -58683.089   -58683.089    294.33384    294.33384    45319.738    45319.738    1239.9352    1239.9352 
Loop time of 111.349 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.776 ns/day, 30.930 hours/ns, 8.981 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.63     | 109.63     | 109.63     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2429     | 0.2429     | 0.2429     |   0.0 |  0.22
Output  | 0.00022795 | 0.00022795 | 0.00022795 |   0.0 |  0.00
Modify  | 1.3161     | 1.3161     | 1.3161     |   0.0 |  1.18
Other   |            | 0.1626     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688216.0 ave      688216 max      688216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688216
Ave neighs/atom = 86.027000
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 = 293.234441990156, Press = 9.29581232054602
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58378.762   -58378.762   -58683.089   -58683.089    294.33384    294.33384    45319.738    45319.738    1239.9352    1239.9352 
   14000   -58384.538   -58384.538    -58685.09    -58685.09    290.68324    290.68324    45315.631    45315.631    1299.0779    1299.0779 
Loop time of 110.785 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.780 ns/day, 30.774 hours/ns, 9.027 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.08     | 109.08     | 109.08     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23757    | 0.23757    | 0.23757    |   0.0 |  0.21
Output  | 0.00022465 | 0.00022465 | 0.00022465 |   0.0 |  0.00
Modify  | 1.3035     | 1.3035     | 1.3035     |   0.0 |  1.18
Other   |            | 0.1615     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688276.0 ave      688276 max      688276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688276
Ave neighs/atom = 86.034500
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 = 293.232183473842, Press = 5.03968991088138
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58384.538   -58384.538    -58685.09    -58685.09    290.68324    290.68324    45315.631    45315.631    1299.0779    1299.0779 
   15000   -58375.621   -58375.621    -58677.25    -58677.25    291.72384    291.72384    45331.933    45331.933    88.514374    88.514374 
Loop time of 110.737 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.780 ns/day, 30.760 hours/ns, 9.030 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.03     | 109.03     | 109.03     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23692    | 0.23692    | 0.23692    |   0.0 |  0.21
Output  | 0.00022506 | 0.00022506 | 0.00022506 |   0.0 |  0.00
Modify  | 1.3039     | 1.3039     | 1.3039     |   0.0 |  1.18
Other   |            | 0.1613     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688262.0 ave      688262 max      688262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688262
Ave neighs/atom = 86.032750
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
45331.4217700252

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0