# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.195095829665661*${_u_distance}
variable latticeconst_converted equal 4.195095829665661*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  4.19509582966566
Lattice spacing in x,y,z = 4.1950958 4.1950958 4.1950958
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (41.950958 41.950958 41.950958)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0 0 0) to (41.950958 41.950958 41.950958)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 22.98977*${_u_mass}
variable mass_converted equal 22.98977*1

kim_interactions Na

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

kim interactions Na
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KimKoLee_2020_Na__MO_321355778754_002
pair_coeff * * Na
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 22.98977

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 73828.7742291291    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 73828.7742291291/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 73828.7742291291/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 73828.7742291291/(1*1*${_u_distance})
variable      V0_metal equal 73828.7742291291/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 73828.7742291291*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 73828.7742291291 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_321355778754_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 = 13 13 13
  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) = 3.326 | 3.326 | 3.326 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -2150.1871     -2150.1871     -2225.9344     -2225.9344      293.15         293.15         73828.774      73828.774      1095.873       1095.873     
      1000  -2062.8079     -2062.8079     -2136.896      -2136.896       286.72865      286.72865      77798.517      77798.517     -302.32568     -302.32568    
Loop time of 81.5298 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.060 ns/day, 22.647 hours/ns, 12.265 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    | 80.874     | 80.874     | 80.874     |   0.0 | 99.20
Neigh   | 0.16456    | 0.16456    | 0.16456    |   0.0 |  0.20
Comm    | 0.081896   | 0.081896   | 0.081896   |   0.0 |  0.10
Output  | 0.00021746 | 0.00021746 | 0.00021746 |   0.0 |  0.00
Modify  | 0.35533    | 0.35533    | 0.35533    |   0.0 |  0.44
Other   |            | 0.05422    |            |       |  0.07

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2806 ave        2806 max        2806 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        62962 ave       62962 max       62962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62962
Ave neighs/atom = 31.481
Neighbor list builds = 12
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 = 13 13 13
  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) = 3.325 | 3.325 | 3.325 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -2062.8079     -2062.8079     -2136.896      -2136.896       286.72865      286.72865      77798.517      77798.517     -302.32568     -302.32568    
      2000  -2066.4284     -2066.4284     -2141.6836     -2141.6836      291.24533      291.24533      77080.819      77080.819      68.175134      68.175134    
Loop time of 79.4239 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.088 ns/day, 22.062 hours/ns, 12.591 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    | 78.793     | 78.793     | 78.793     |   0.0 | 99.21
Neigh   | 0.16562    | 0.16562    | 0.16562    |   0.0 |  0.21
Comm    | 0.076912   | 0.076912   | 0.076912   |   0.0 |  0.10
Output  | 0.00020895 | 0.00020895 | 0.00020895 |   0.0 |  0.00
Modify  | 0.33501    | 0.33501    | 0.33501    |   0.0 |  0.42
Other   |            | 0.0535     |            |       |  0.07

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2853 ave        2853 max        2853 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        63302 ave       63302 max       63302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63302
Ave neighs/atom = 31.651
Neighbor list builds = 12
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 = 13 13 13
  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) = 3.325 | 3.325 | 3.325 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -2066.4284     -2066.4284     -2141.6836     -2141.6836      291.24533      291.24533      77080.819      77080.819      68.175134      68.175134    
      3000  -2064.4656     -2064.4656     -2141.6536     -2141.6536      298.72584      298.72584      77511.617      77511.617     -147.98023     -147.98023    
Loop time of 79.7331 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.084 ns/day, 22.148 hours/ns, 12.542 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    | 79.099     | 79.099     | 79.099     |   0.0 | 99.21
Neigh   | 0.16571    | 0.16571    | 0.16571    |   0.0 |  0.21
Comm    | 0.077993   | 0.077993   | 0.077993   |   0.0 |  0.10
Output  | 0.00020457 | 0.00020457 | 0.00020457 |   0.0 |  0.00
Modify  | 0.33621    | 0.33621    | 0.33621    |   0.0 |  0.42
Other   |            | 0.05356    |            |       |  0.07

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2866 ave        2866 max        2866 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        62880 ave       62880 max       62880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62880
Ave neighs/atom = 31.44
Neighbor list builds = 12
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 = 13 13 13
  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) = 3.325 | 3.325 | 3.325 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -2064.4656     -2064.4656     -2141.6536     -2141.6536      298.72584      298.72584      77511.617      77511.617     -147.98023     -147.98023    
      4000  -2070.0212     -2070.0212     -2144.3733     -2144.3733      287.75019      287.75019      77181.561      77181.561      7.2115299      7.2115299    
Loop time of 79.6156 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.085 ns/day, 22.115 hours/ns, 12.560 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    | 78.983     | 78.983     | 78.983     |   0.0 | 99.20
Neigh   | 0.16553    | 0.16553    | 0.16553    |   0.0 |  0.21
Comm    | 0.077789   | 0.077789   | 0.077789   |   0.0 |  0.10
Output  | 0.00020162 | 0.00020162 | 0.00020162 |   0.0 |  0.00
Modify  | 0.33561    | 0.33561    | 0.33561    |   0.0 |  0.42
Other   |            | 0.05383    |            |       |  0.07

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2863 ave        2863 max        2863 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        62948 ave       62948 max       62948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62948
Ave neighs/atom = 31.474
Neighbor list builds = 12
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 = 13 13 13
  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) = 3.325 | 3.325 | 3.325 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -2070.0212     -2070.0212     -2144.3733     -2144.3733      287.75019      287.75019      77181.561      77181.561      7.2115299      7.2115299    
      5000  -2065.9199     -2065.9199     -2142.0448     -2142.0448      294.61121      294.61121      77145.784      77145.784     -26.479163     -26.479163    
Loop time of 79.7779 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.083 ns/day, 22.161 hours/ns, 12.535 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    | 79.144     | 79.144     | 79.144     |   0.0 | 99.20
Neigh   | 0.16526    | 0.16526    | 0.16526    |   0.0 |  0.21
Comm    | 0.07772    | 0.07772    | 0.07772    |   0.0 |  0.10
Output  | 0.00016442 | 0.00016442 | 0.00016442 |   0.0 |  0.00
Modify  | 0.33733    | 0.33733    | 0.33733    |   0.0 |  0.42
Other   |            | 0.05381    |            |       |  0.07

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2842 ave        2842 max        2842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        62998 ave       62998 max       62998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62998
Ave neighs/atom = 31.499
Neighbor list builds = 12
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 = 296.029854537671, Press = 92.804555258601
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 = 13 13 13
  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) = 3.325 | 3.325 | 3.325 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -2065.9199     -2065.9199     -2142.0448     -2142.0448      294.61121      294.61121      77145.784      77145.784     -26.479163     -26.479163    
      6000  -2068.8079     -2068.8079     -2146.2823     -2146.2823      299.83402      299.83402      77133.52       77133.52       159.34255      159.34255    
Loop time of 79.747 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.083 ns/day, 22.152 hours/ns, 12.540 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    | 79.091     | 79.091     | 79.091     |   0.0 | 99.18
Neigh   | 0.1658     | 0.1658     | 0.1658     |   0.0 |  0.21
Comm    | 0.077912   | 0.077912   | 0.077912   |   0.0 |  0.10
Output  | 0.00016565 | 0.00016565 | 0.00016565 |   0.0 |  0.00
Modify  | 0.35801    | 0.35801    | 0.35801    |   0.0 |  0.45
Other   |            | 0.05362    |            |       |  0.07

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2869 ave        2869 max        2869 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        63016 ave       63016 max       63016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63016
Ave neighs/atom = 31.508
Neighbor list builds = 12
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 = 294.015452035348, Press = 0.0741642145075535
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 = 13 13 13
  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) = 3.325 | 3.325 | 3.325 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -2068.8079     -2068.8079     -2146.2823     -2146.2823      299.83402      299.83402      77133.52       77133.52       159.34255      159.34255    
      7000  -2065.5727     -2065.5727     -2140.4297     -2140.4297      289.70426      289.70426      77324.87       77324.87      -103.37501     -103.37501    
Loop time of 91.0626 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.949 ns/day, 25.295 hours/ns, 10.981 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    | 90.304     | 90.304     | 90.304     |   0.0 | 99.17
Neigh   | 0.19192    | 0.19192    | 0.19192    |   0.0 |  0.21
Comm    | 0.08648    | 0.08648    | 0.08648    |   0.0 |  0.09
Output  | 0.00023763 | 0.00023763 | 0.00023763 |   0.0 |  0.00
Modify  | 0.42164    | 0.42164    | 0.42164    |   0.0 |  0.46
Other   |            | 0.05808    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2845 ave        2845 max        2845 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        63046 ave       63046 max       63046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63046
Ave neighs/atom = 31.523
Neighbor list builds = 13
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 = 293.790300811829, Press = 2.3293970098864
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 = 13 13 13
  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) = 3.325 | 3.325 | 3.325 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -2065.5727     -2065.5727     -2140.4297     -2140.4297      289.70426      289.70426      77324.87       77324.87      -103.37501     -103.37501    
      8000  -2070.8132     -2070.8132     -2144.6644     -2144.6644      285.81158      285.81158      77027.367      77027.367      136.55895      136.55895    
Loop time of 93.1202 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.928 ns/day, 25.867 hours/ns, 10.739 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    | 92.358     | 92.358     | 92.358     |   0.0 | 99.18
Neigh   | 0.17695    | 0.17695    | 0.17695    |   0.0 |  0.19
Comm    | 0.088006   | 0.088006   | 0.088006   |   0.0 |  0.09
Output  | 0.00016853 | 0.00016853 | 0.00016853 |   0.0 |  0.00
Modify  | 0.43765    | 0.43765    | 0.43765    |   0.0 |  0.47
Other   |            | 0.05963    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2854 ave        2854 max        2854 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        63050 ave       63050 max       63050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63050
Ave neighs/atom = 31.525
Neighbor list builds = 12
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 = 293.464953327558, Press = 5.43954216910497
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 = 13 13 13
  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) = 3.325 | 3.325 | 3.325 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -2070.8132     -2070.8132     -2144.6644     -2144.6644      285.81158      285.81158      77027.367      77027.367      136.55895      136.55895    
      9000  -2064.5245     -2064.5245     -2140.0069     -2140.0069      292.12445      292.12445      77642.704      77642.704     -319.52018     -319.52018    
Loop time of 81.4109 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.061 ns/day, 22.614 hours/ns, 12.283 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    | 80.734     | 80.734     | 80.734     |   0.0 | 99.17
Neigh   | 0.1793     | 0.1793     | 0.1793     |   0.0 |  0.22
Comm    | 0.079067   | 0.079067   | 0.079067   |   0.0 |  0.10
Output  | 0.00016348 | 0.00016348 | 0.00016348 |   0.0 |  0.00
Modify  | 0.36436    | 0.36436    | 0.36436    |   0.0 |  0.45
Other   |            | 0.05397    |            |       |  0.07

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2807 ave        2807 max        2807 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        62480 ave       62480 max       62480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62480
Ave neighs/atom = 31.24
Neighbor list builds = 13
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 = 293.369260033739, Press = -2.73322994398089
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 = 13 13 13
  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) = 3.325 | 3.325 | 3.325 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -2064.5245     -2064.5245     -2140.0069     -2140.0069      292.12445      292.12445      77642.704      77642.704     -319.52018     -319.52018    
     10000  -2066.8104     -2066.8104     -2141.9361     -2141.9361      290.74417      290.74417      76885.514      76885.514      375.24799      375.24799    
Loop time of 79.4126 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.088 ns/day, 22.059 hours/ns, 12.592 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    | 78.749     | 78.749     | 78.749     |   0.0 | 99.16
Neigh   | 0.17902    | 0.17902    | 0.17902    |   0.0 |  0.23
Comm    | 0.077034   | 0.077034   | 0.077034   |   0.0 |  0.10
Output  | 0.00016734 | 0.00016734 | 0.00016734 |   0.0 |  0.00
Modify  | 0.35378    | 0.35378    | 0.35378    |   0.0 |  0.45
Other   |            | 0.05325    |            |       |  0.07

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2836 ave        2836 max        2836 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        63508 ave       63508 max       63508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63508
Ave neighs/atom = 31.754
Neighbor list builds = 13
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 = 293.541325203844, Press = 1.39591945794031
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 = 13 13 13
  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) = 3.325 | 3.325 | 3.325 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -2066.8104     -2066.8104     -2141.9361     -2141.9361      290.74417      290.74417      76885.514      76885.514      375.24799      375.24799    
     11000  -2067.8961     -2067.8961     -2143.7586     -2143.7586      293.59569      293.59569      77445.757      77445.757     -180.4435      -180.4435     
Loop time of 79.4079 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.088 ns/day, 22.058 hours/ns, 12.593 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    | 78.745     | 78.745     | 78.745     |   0.0 | 99.16
Neigh   | 0.17878    | 0.17878    | 0.17878    |   0.0 |  0.23
Comm    | 0.077464   | 0.077464   | 0.077464   |   0.0 |  0.10
Output  | 0.0001674  | 0.0001674  | 0.0001674  |   0.0 |  0.00
Modify  | 0.35324    | 0.35324    | 0.35324    |   0.0 |  0.44
Other   |            | 0.05349    |            |       |  0.07

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2847 ave        2847 max        2847 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        62790 ave       62790 max       62790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62790
Ave neighs/atom = 31.395
Neighbor list builds = 13
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
77263.2485291915

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0