# 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 5.425452411174774*${_u_distance}
variable latticeconst_converted equal 5.425452411174774*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.42545241117477
Lattice spacing in x,y,z = 5.4254524 5.4254524 5.4254524
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 (54.254524 54.254524 54.254524)
  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 (54.254524 54.254524 54.254524)
  create_atoms CPU = 0.002 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 EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_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 159701.088187084    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 159701.088187084/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 159701.088187084/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 159701.088187084/(1*1*${_u_distance})
variable      V0_metal equal 159701.088187084/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 159701.088187084*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 159701.088187084 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_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 = 22 22 22
  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) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36833.326   -36833.326   -37177.787   -37177.787       333.15       333.15    159701.09    159701.09    2303.8362    2303.8362 
    1000   -36454.558   -36454.558   -36815.838   -36815.838    349.41638    349.41638    159846.18    159846.18    492.98247    492.98247 
Loop time of 23.6677 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.651 ns/day, 6.574 hours/ns, 42.252 timesteps/s
99.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.966     | 22.966     | 22.966     |   0.0 | 97.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0464     | 0.0464     | 0.0464     |   0.0 |  0.20
Output  | 0.00020214 | 0.00020214 | 0.00020214 |   0.0 |  0.00
Modify  | 0.58494    | 0.58494    | 0.58494    |   0.0 |  2.47
Other   |            | 0.07046    |            |       |  0.30

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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 22 22 22
  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) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36454.558   -36454.558   -36815.838   -36815.838    349.41638    349.41638    159846.18    159846.18    492.98247    492.98247 
    2000   -36491.977   -36491.977   -36833.796   -36833.796    330.59446    330.59446    159900.28    159900.28    129.93214    129.93214 
Loop time of 23.8382 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.624 ns/day, 6.622 hours/ns, 41.950 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    | 23.149     | 23.149     | 23.149     |   0.0 | 97.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045551   | 0.045551   | 0.045551   |   0.0 |  0.19
Output  | 0.00013284 | 0.00013284 | 0.00013284 |   0.0 |  0.00
Modify  | 0.58058    | 0.58058    | 0.58058    |   0.0 |  2.44
Other   |            | 0.0632     |            |       |  0.27

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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 22 22 22
  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) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36491.977   -36491.977   -36833.796   -36833.796    330.59446    330.59446    159900.28    159900.28    129.93214    129.93214 
    3000   -36474.956   -36474.956   -36820.408   -36820.408     334.1076     334.1076     159953.2     159953.2   -215.57246   -215.57246 
Loop time of 23.2212 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.721 ns/day, 6.450 hours/ns, 43.064 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    | 22.554     | 22.554     | 22.554     |   0.0 | 97.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044485   | 0.044485   | 0.044485   |   0.0 |  0.19
Output  | 0.0001482  | 0.0001482  | 0.0001482  |   0.0 |  0.00
Modify  | 0.56219    | 0.56219    | 0.56219    |   0.0 |  2.42
Other   |            | 0.06011    |            |       |  0.26

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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 22 22 22
  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) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36474.956   -36474.956   -36820.408   -36820.408     334.1076     334.1076     159953.2     159953.2   -215.57246   -215.57246 
    4000   -36481.793   -36481.793    -36823.87    -36823.87    330.84479    330.84479    159952.99    159952.99   -74.821177   -74.821177 
Loop time of 23.2539 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.716 ns/day, 6.459 hours/ns, 43.004 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    | 22.584     | 22.584     | 22.584     |   0.0 | 97.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044771   | 0.044771   | 0.044771   |   0.0 |  0.19
Output  | 0.00062613 | 0.00062613 | 0.00062613 |   0.0 |  0.00
Modify  | 0.56331    | 0.56331    | 0.56331    |   0.0 |  2.42
Other   |            | 0.06086    |            |       |  0.26

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:      223998.0 ave      223998 max      223998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223998
Ave neighs/atom = 27.999750
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 = 22 22 22
  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) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36481.793   -36481.793    -36823.87    -36823.87    330.84479    330.84479    159952.99    159952.99   -74.821177   -74.821177 
    5000   -36478.769   -36478.769   -36825.149   -36825.149    335.00595    335.00595    159978.24    159978.24   -93.785807   -93.785807 
Loop time of 23.3446 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.701 ns/day, 6.485 hours/ns, 42.836 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    | 22.672     | 22.672     | 22.672     |   0.0 | 97.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044492   | 0.044492   | 0.044492   |   0.0 |  0.19
Output  | 0.0001332  | 0.0001332  | 0.0001332  |   0.0 |  0.00
Modify  | 0.56708    | 0.56708    | 0.56708    |   0.0 |  2.43
Other   |            | 0.06095    |            |       |  0.26

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 = 336.164645271307, Press = -167.885191443257
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 = 22 22 22
  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) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36478.769   -36478.769   -36825.149   -36825.149    335.00595    335.00595    159978.24    159978.24   -93.785807   -93.785807 
    6000   -36478.449   -36478.449   -36823.448   -36823.448    333.67072    333.67072    160063.92    160063.92   -781.04506   -781.04506 
Loop time of 23.1772 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.728 ns/day, 6.438 hours/ns, 43.146 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    | 22.501     | 22.501     | 22.501     |   0.0 | 97.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044625   | 0.044625   | 0.044625   |   0.0 |  0.19
Output  | 0.00012674 | 0.00012674 | 0.00012674 |   0.0 |  0.00
Modify  | 0.57215    | 0.57215    | 0.57215    |   0.0 |  2.47
Other   |            | 0.05984    |            |       |  0.26

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 = 332.715369007197, Press = -25.2776121407879
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 = 22 22 22
  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) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36478.449   -36478.449   -36823.448   -36823.448    333.67072    333.67072    160063.92    160063.92   -781.04506   -781.04506 
    7000   -36485.121   -36485.121   -36824.997   -36824.997    328.71555    328.71555    160145.43    160145.43   -1363.0553   -1363.0553 
Loop time of 23.8836 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.618 ns/day, 6.634 hours/ns, 41.870 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    | 23.181     | 23.181     | 23.181     |   0.0 | 97.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045921   | 0.045921   | 0.045921   |   0.0 |  0.19
Output  | 0.00011641 | 0.00011641 | 0.00011641 |   0.0 |  0.00
Modify  | 0.59256    | 0.59256    | 0.59256    |   0.0 |  2.48
Other   |            | 0.06392    |            |       |  0.27

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 = 333.189350263826, Press = -4.56141997092151
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 = 22 22 22
  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) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36485.121   -36485.121   -36824.997   -36824.997    328.71555    328.71555    160145.43    160145.43   -1363.0553   -1363.0553 
    8000   -36474.961   -36474.961   -36818.498   -36818.498    332.25629    332.25629     159985.1     159985.1   -279.05725   -279.05725 
Loop time of 22.8472 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.782 ns/day, 6.346 hours/ns, 43.769 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    | 22.188     | 22.188     | 22.188     |   0.0 | 97.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043701   | 0.043701   | 0.043701   |   0.0 |  0.19
Output  | 0.00011747 | 0.00011747 | 0.00011747 |   0.0 |  0.00
Modify  | 0.5585     | 0.5585     | 0.5585     |   0.0 |  2.44
Other   |            | 0.05708    |            |       |  0.25

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"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
159945.215625347

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0