# 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 3.4522534608840942*${_u_distance}
variable latticeconst_converted equal 3.4522534608840942*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.45225346088409
Lattice spacing in x,y,z = 3.4522535 3.4522535 3.4522535
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 (34.522535 34.522535 34.522535)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (34.522535 34.522535 34.522535)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 6.941*${_u_mass}
variable mass_converted equal 6.941*1

kim_interactions Li

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

kim interactions Li
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_001
pair_coeff * * Li
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 6.941

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 41144.1430241516    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 41144.1430241516/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 41144.1430241516/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 41144.1430241516/(1*1*${_u_distance})
variable      V0_metal equal 41144.1430241516/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 41144.1430241516*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 41144.1430241516 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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_557492625287_001#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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -3213.681    -3213.681   -3294.5961   -3294.5961       313.15       313.15    41144.143    41144.143    2100.5917    2100.5917 
    1000   -3128.5028   -3128.5028   -3208.7277   -3208.7277    310.47839    310.47839    42969.359    42969.359    205.70793    205.70793 
Loop time of 128.656 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.672 ns/day, 35.738 hours/ns, 7.773 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    | 127.67     | 127.67     | 127.67     |   0.0 | 99.23
Neigh   | 0.47986    | 0.47986    | 0.47986    |   0.0 |  0.37
Comm    | 0.091293   | 0.091293   | 0.091293   |   0.0 |  0.07
Output  | 0.00019436 | 0.00019436 | 0.00019436 |   0.0 |  0.00
Modify  | 0.35969    | 0.35969    | 0.35969    |   0.0 |  0.28
Other   |            | 0.05588    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3134.00 ave        3134 max        3134 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:      119130.0 ave      119130 max      119130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119130
Ave neighs/atom = 59.565000
Neighbor list builds = 22
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -3128.5028   -3128.5028   -3208.7277   -3208.7277    310.47839    310.47839    42969.359    42969.359    205.70793    205.70793 
    2000   -3134.3674   -3134.3674   -3216.5127   -3216.5127    317.91099    317.91099    42973.308    42973.308   -49.325723   -49.325723 
Loop time of 132.999 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.650 ns/day, 36.944 hours/ns, 7.519 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    | 131.94     | 131.94     | 131.94     |   0.0 | 99.21
Neigh   | 0.53801    | 0.53801    | 0.53801    |   0.0 |  0.40
Comm    | 0.094712   | 0.094712   | 0.094712   |   0.0 |  0.07
Output  | 0.00018785 | 0.00018785 | 0.00018785 |   0.0 |  0.00
Modify  | 0.36734    | 0.36734    | 0.36734    |   0.0 |  0.28
Other   |            | 0.05544    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3137.00 ave        3137 max        3137 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:      119040.0 ave      119040 max      119040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119040
Ave neighs/atom = 59.520000
Neighbor list builds = 24
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -3134.3674   -3134.3674   -3216.5127   -3216.5127    317.91099    317.91099    42973.308    42973.308   -49.325723   -49.325723 
    3000    -3127.919    -3127.919   -3208.9761   -3208.9761    313.69954    313.69954     43149.15     43149.15    -278.9654    -278.9654 
Loop time of 123.209 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.701 ns/day, 34.225 hours/ns, 8.116 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    | 122.24     | 122.24     | 122.24     |   0.0 | 99.21
Neigh   | 0.49466    | 0.49466    | 0.49466    |   0.0 |  0.40
Comm    | 0.087279   | 0.087279   | 0.087279   |   0.0 |  0.07
Output  | 0.00018935 | 0.00018935 | 0.00018935 |   0.0 |  0.00
Modify  | 0.33202    | 0.33202    | 0.33202    |   0.0 |  0.27
Other   |            | 0.05436    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3176.00 ave        3176 max        3176 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:      118922.0 ave      118922 max      118922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118922
Ave neighs/atom = 59.461000
Neighbor list builds = 23
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -3127.919    -3127.919   -3208.9761   -3208.9761    313.69954    313.69954     43149.15     43149.15    -278.9654    -278.9654 
    4000   -3133.2929   -3133.2929   -3215.0696   -3215.0696    316.48422    316.48422    42948.534    42948.534    2.9228521    2.9228521 
Loop time of 123.379 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.700 ns/day, 34.272 hours/ns, 8.105 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    | 122.39     | 122.39     | 122.39     |   0.0 | 99.20
Neigh   | 0.51614    | 0.51614    | 0.51614    |   0.0 |  0.42
Comm    | 0.08753    | 0.08753    | 0.08753    |   0.0 |  0.07
Output  | 0.00022635 | 0.00022635 | 0.00022635 |   0.0 |  0.00
Modify  | 0.33215    | 0.33215    | 0.33215    |   0.0 |  0.27
Other   |            | 0.05388    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3128.00 ave        3128 max        3128 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:      119132.0 ave      119132 max      119132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119132
Ave neighs/atom = 59.566000
Neighbor list builds = 24
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -3133.2929   -3133.2929   -3215.0696   -3215.0696    316.48422    316.48422    42948.534    42948.534    2.9228521    2.9228521 
    5000    -3128.011    -3128.011    -3210.826    -3210.826    320.50254    320.50254    43021.501    43021.501   -20.654454   -20.654454 
Loop time of 123.505 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.700 ns/day, 34.307 hours/ns, 8.097 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    | 122.53     | 122.53     | 122.53     |   0.0 | 99.21
Neigh   | 0.49481    | 0.49481    | 0.49481    |   0.0 |  0.40
Comm    | 0.087636   | 0.087636   | 0.087636   |   0.0 |  0.07
Output  | 0.00015282 | 0.00015282 | 0.00015282 |   0.0 |  0.00
Modify  | 0.33404    | 0.33404    | 0.33404    |   0.0 |  0.27
Other   |            | 0.05404    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3156.00 ave        3156 max        3156 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:      119118.0 ave      119118 max      119118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119118
Ave neighs/atom = 59.559000
Neighbor list builds = 23
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 = 317.729237215431, Press = -38.3873840355681
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -3128.011    -3128.011    -3210.826    -3210.826    320.50254    320.50254    43021.501    43021.501   -20.654454   -20.654454 
    6000   -3131.5846   -3131.5846   -3213.6787   -3213.6787    317.71243    317.71243    42872.453    42872.453    304.52901    304.52901 
Loop time of 139.498 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.619 ns/day, 38.749 hours/ns, 7.169 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    | 138.36     | 138.36     | 138.36     |   0.0 | 99.18
Neigh   | 0.57636    | 0.57636    | 0.57636    |   0.0 |  0.41
Comm    | 0.096955   | 0.096955   | 0.096955   |   0.0 |  0.07
Output  | 0.0002163  | 0.0002163  | 0.0002163  |   0.0 |  0.00
Modify  | 0.4072     | 0.4072     | 0.4072     |   0.0 |  0.29
Other   |            | 0.05723    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3133.00 ave        3133 max        3133 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:      119076.0 ave      119076 max      119076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119076
Ave neighs/atom = 59.538000
Neighbor list builds = 25
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 = 315.83614657401, Press = 12.4227616709248
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -3131.5846   -3131.5846   -3213.6787   -3213.6787    317.71243    317.71243    42872.453    42872.453    304.52901    304.52901 
    7000   -3133.6655   -3133.6655   -3213.8974   -3213.8974    310.50584    310.50584    42981.971    42981.971   -47.537562   -47.537562 
Loop time of 134.236 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.644 ns/day, 37.288 hours/ns, 7.450 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    | 133.18     | 133.18     | 133.18     |   0.0 | 99.21
Neigh   | 0.51823    | 0.51823    | 0.51823    |   0.0 |  0.39
Comm    | 0.093919   | 0.093919   | 0.093919   |   0.0 |  0.07
Output  | 0.00022002 | 0.00022002 | 0.00022002 |   0.0 |  0.00
Modify  | 0.38996    | 0.38996    | 0.38996    |   0.0 |  0.29
Other   |            | 0.0561     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3149.00 ave        3149 max        3149 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:      119116.0 ave      119116 max      119116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119116
Ave neighs/atom = 59.558000
Neighbor list builds = 23
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 = 313.091360967206, Press = 26.3617323527191
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -3133.6655   -3133.6655   -3213.8974   -3213.8974    310.50584    310.50584    42981.971    42981.971   -47.537562   -47.537562 
    8000   -3135.7383   -3135.7383   -3213.5396   -3213.5396    301.09909    301.09909     43047.07     43047.07   -319.93491   -319.93491 
Loop time of 145.18 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.595 ns/day, 40.328 hours/ns, 6.888 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    | 144.02     | 144.02     | 144.02     |   0.0 | 99.20
Neigh   | 0.56218    | 0.56218    | 0.56218    |   0.0 |  0.39
Comm    | 0.1009     | 0.1009     | 0.1009     |   0.0 |  0.07
Output  | 0.00015567 | 0.00015567 | 0.00015567 |   0.0 |  0.00
Modify  | 0.43289    | 0.43289    | 0.43289    |   0.0 |  0.30
Other   |            | 0.05952    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3130.00 ave        3130 max        3130 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:      118970.0 ave      118970 max      118970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118970
Ave neighs/atom = 59.485000
Neighbor list builds = 24
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 = 313.107313741187, Press = 2.374201796026
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -3135.7383   -3135.7383   -3213.5396   -3213.5396    301.09909    301.09909     43047.07     43047.07   -319.93491   -319.93491 
    9000    -3129.732    -3129.732   -3210.0445   -3210.0445    310.81746    310.81746    43124.197    43124.197   -277.92035   -277.92035 
Loop time of 126.885 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.681 ns/day, 35.246 hours/ns, 7.881 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    | 125.88     | 125.88     | 125.88     |   0.0 | 99.21
Neigh   | 0.50096    | 0.50096    | 0.50096    |   0.0 |  0.39
Comm    | 0.090238   | 0.090238   | 0.090238   |   0.0 |  0.07
Output  | 0.00015654 | 0.00015654 | 0.00015654 |   0.0 |  0.00
Modify  | 0.36101    | 0.36101    | 0.36101    |   0.0 |  0.28
Other   |            | 0.05441    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3143.00 ave        3143 max        3143 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:      119058.0 ave      119058 max      119058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119058
Ave neighs/atom = 59.529000
Neighbor list builds = 23
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 = 312.44053103039, Press = 0.346062864661669
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -3129.732    -3129.732   -3210.0445   -3210.0445    310.81746    310.81746    43124.197    43124.197   -277.92035   -277.92035 
   10000   -3131.8993   -3131.8993   -3211.0043   -3211.0043    306.14449    306.14449    43292.959    43292.959   -845.35442   -845.35442 
Loop time of 124.231 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.695 ns/day, 34.509 hours/ns, 8.050 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    | 123.22     | 123.22     | 123.22     |   0.0 | 99.18
Neigh   | 0.51903    | 0.51903    | 0.51903    |   0.0 |  0.42
Comm    | 0.089894   | 0.089894   | 0.089894   |   0.0 |  0.07
Output  | 0.00015459 | 0.00015459 | 0.00015459 |   0.0 |  0.00
Modify  | 0.35108    | 0.35108    | 0.35108    |   0.0 |  0.28
Other   |            | 0.05275    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3120.00 ave        3120 max        3120 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:      118860.0 ave      118860 max      118860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118860
Ave neighs/atom = 59.430000
Neighbor list builds = 24
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 = 312.210162901083, Press = -8.49280857382981
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -3131.8993   -3131.8993   -3211.0043   -3211.0043    306.14449    306.14449    43292.959    43292.959   -845.35442   -845.35442 
   11000   -3127.4819   -3127.4819    -3209.413    -3209.413    317.08192    317.08192    43068.831    43068.831   -109.64423   -109.64423 
Loop time of 124.265 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.695 ns/day, 34.518 hours/ns, 8.047 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    | 123.25     | 123.25     | 123.25     |   0.0 | 99.19
Neigh   | 0.51849    | 0.51849    | 0.51849    |   0.0 |  0.42
Comm    | 0.089545   | 0.089545   | 0.089545   |   0.0 |  0.07
Output  | 0.00015489 | 0.00015489 | 0.00015489 |   0.0 |  0.00
Modify  | 0.35157    | 0.35157    | 0.35157    |   0.0 |  0.28
Other   |            | 0.05285    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3133.00 ave        3133 max        3133 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:      119126.0 ave      119126 max      119126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119126
Ave neighs/atom = 59.563000
Neighbor list builds = 24
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 = 312.3586087918, Press = -7.66137377751303
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -3127.4819   -3127.4819    -3209.413    -3209.413    317.08192    317.08192    43068.831    43068.831   -109.64423   -109.64423 
   12000   -3131.0619   -3131.0619   -3213.4066   -3213.4066    318.68281    318.68281    42754.654    42754.654    651.01289    651.01289 
Loop time of 124.667 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.693 ns/day, 34.630 hours/ns, 8.021 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    | 123.68     | 123.68     | 123.68     |   0.0 | 99.21
Neigh   | 0.49699    | 0.49699    | 0.49699    |   0.0 |  0.40
Comm    | 0.08939    | 0.08939    | 0.08939    |   0.0 |  0.07
Output  | 0.00015698 | 0.00015698 | 0.00015698 |   0.0 |  0.00
Modify  | 0.35137    | 0.35137    | 0.35137    |   0.0 |  0.28
Other   |            | 0.05304    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3151.00 ave        3151 max        3151 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:      119240.0 ave      119240 max      119240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119240
Ave neighs/atom = 59.620000
Neighbor list builds = 23
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 = 312.733971751726, Press = -0.656611654837539
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -3131.0619   -3131.0619   -3213.4066   -3213.4066    318.68281    318.68281    42754.654    42754.654    651.01289    651.01289 
   13000   -3130.2144   -3130.2144   -3209.1789   -3209.1789    305.60096    305.60096    42959.915    42959.915    167.25969    167.25969 
Loop time of 124.381 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.695 ns/day, 34.550 hours/ns, 8.040 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    | 123.39     | 123.39     | 123.39     |   0.0 | 99.20
Neigh   | 0.49696    | 0.49696    | 0.49696    |   0.0 |  0.40
Comm    | 0.0891     | 0.0891     | 0.0891     |   0.0 |  0.07
Output  | 0.00015302 | 0.00015302 | 0.00015302 |   0.0 |  0.00
Modify  | 0.35095    | 0.35095    | 0.35095    |   0.0 |  0.28
Other   |            | 0.05313    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3178.00 ave        3178 max        3178 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:      119216.0 ave      119216 max      119216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119216
Ave neighs/atom = 59.608000
Neighbor list builds = 23
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
42993.3071293723

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0