# 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 = (0.0000000 0.0000000 0.0000000) 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 = (0.0000000 0.0000000 0.0000000) to (41.950958 41.950958 41.950958)
  create_atoms CPU = 0.003 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_NaSn__MO_329881861557_001
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_329881861557_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 = 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 104.148 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.830 ns/day, 28.930 hours/ns, 9.602 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    | 103.42     | 103.42     | 103.42     |   0.0 | 99.31
Neigh   | 0.17968    | 0.17968    | 0.17968    |   0.0 |  0.17
Comm    | 0.088661   | 0.088661   | 0.088661   |   0.0 |  0.09
Output  | 0.00019896 | 0.00019896 | 0.00019896 |   0.0 |  0.00
Modify  | 0.39638    | 0.39638    | 0.39638    |   0.0 |  0.38
Other   |            | 0.05876    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2806.00 ave        2806 max        2806 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:      62962.0 ave       62962 max       62962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62962
Ave neighs/atom = 31.481000
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
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 98.592 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.876 ns/day, 27.387 hours/ns, 10.143 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.944     | 97.944     | 97.944     |   0.0 | 99.34
Neigh   | 0.16726    | 0.16726    | 0.16726    |   0.0 |  0.17
Comm    | 0.080339   | 0.080339   | 0.080339   |   0.0 |  0.08
Output  | 0.00018983 | 0.00018983 | 0.00018983 |   0.0 |  0.00
Modify  | 0.34607    | 0.34607    | 0.34607    |   0.0 |  0.35
Other   |            | 0.05426    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2853.00 ave        2853 max        2853 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:      63302.0 ave       63302 max       63302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63302
Ave neighs/atom = 31.651000
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
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 104.358 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.828 ns/day, 28.988 hours/ns, 9.582 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    | 103.65     | 103.65     | 103.65     |   0.0 | 99.32
Neigh   | 0.1772     | 0.1772     | 0.1772     |   0.0 |  0.17
Comm    | 0.086109   | 0.086109   | 0.086109   |   0.0 |  0.08
Output  | 0.00018802 | 0.00018802 | 0.00018802 |   0.0 |  0.00
Modify  | 0.3838     | 0.3838     | 0.3838     |   0.0 |  0.37
Other   |            | 0.05785    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2866.00 ave        2866 max        2866 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:      62880.0 ave       62880 max       62880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62880
Ave neighs/atom = 31.440000
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
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 105.565 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.818 ns/day, 29.323 hours/ns, 9.473 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    | 104.86     | 104.86     | 104.86     |   0.0 | 99.33
Neigh   | 0.17414    | 0.17414    | 0.17414    |   0.0 |  0.16
Comm    | 0.085899   | 0.085899   | 0.085899   |   0.0 |  0.08
Output  | 0.00018632 | 0.00018632 | 0.00018632 |   0.0 |  0.00
Modify  | 0.39047    | 0.39047    | 0.39047    |   0.0 |  0.37
Other   |            | 0.05692    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2863.00 ave        2863 max        2863 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:      62948.0 ave       62948 max       62948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62948
Ave neighs/atom = 31.474000
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
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 99.9509 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.864 ns/day, 27.764 hours/ns, 10.005 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    | 99.292     | 99.292     | 99.292     |   0.0 | 99.34
Neigh   | 0.16918    | 0.16918    | 0.16918    |   0.0 |  0.17
Comm    | 0.081241   | 0.081241   | 0.081241   |   0.0 |  0.08
Output  | 0.00021293 | 0.00021293 | 0.00021293 |   0.0 |  0.00
Modify  | 0.35312    | 0.35312    | 0.35312    |   0.0 |  0.35
Other   |            | 0.05484    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2842.00 ave        2842 max        2842 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:      62998.0 ave       62998 max       62998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62998
Ave neighs/atom = 31.499000
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
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 110.081 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.785 ns/day, 30.578 hours/ns, 9.084 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.33     | 109.33     | 109.33     |   0.0 | 99.31
Neigh   | 0.17793    | 0.17793    | 0.17793    |   0.0 |  0.16
Comm    | 0.087778   | 0.087778   | 0.087778   |   0.0 |  0.08
Output  | 0.00015469 | 0.00015469 | 0.00015469 |   0.0 |  0.00
Modify  | 0.43114    | 0.43114    | 0.43114    |   0.0 |  0.39
Other   |            | 0.05815    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2869.00 ave        2869 max        2869 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:      63016.0 ave       63016 max       63016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63016
Ave neighs/atom = 31.508000
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
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 97.4654 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.886 ns/day, 27.074 hours/ns, 10.260 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    | 96.793     | 96.793     | 96.793     |   0.0 | 99.31
Neigh   | 0.18029    | 0.18029    | 0.18029    |   0.0 |  0.18
Comm    | 0.079787   | 0.079787   | 0.079787   |   0.0 |  0.08
Output  | 0.00015396 | 0.00015396 | 0.00015396 |   0.0 |  0.00
Modify  | 0.35804    | 0.35804    | 0.35804    |   0.0 |  0.37
Other   |            | 0.05408    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2845.00 ave        2845 max        2845 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:      63046.0 ave       63046 max       63046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63046
Ave neighs/atom = 31.523000
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
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 101.864 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.848 ns/day, 28.296 hours/ns, 9.817 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    | 101.16     | 101.16     | 101.16     |   0.0 | 99.31
Neigh   | 0.17097    | 0.17097    | 0.17097    |   0.0 |  0.17
Comm    | 0.084397   | 0.084397   | 0.084397   |   0.0 |  0.08
Output  | 0.00019623 | 0.00019623 | 0.00019623 |   0.0 |  0.00
Modify  | 0.39106    | 0.39106    | 0.39106    |   0.0 |  0.38
Other   |            | 0.05621    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2854.00 ave        2854 max        2854 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:      63050.0 ave       63050 max       63050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63050
Ave neighs/atom = 31.525000
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
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 109.986 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.786 ns/day, 30.552 hours/ns, 9.092 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.2      | 109.2      | 109.2      |   0.0 | 99.29
Neigh   | 0.19402    | 0.19402    | 0.19402    |   0.0 |  0.18
Comm    | 0.092681   | 0.092681   | 0.092681   |   0.0 |  0.08
Output  | 0.00015512 | 0.00015512 | 0.00015512 |   0.0 |  0.00
Modify  | 0.44072    | 0.44072    | 0.44072    |   0.0 |  0.40
Other   |            | 0.05776    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2807.00 ave        2807 max        2807 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:      62480.0 ave       62480 max       62480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62480
Ave neighs/atom = 31.240000
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
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 98.5771 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.876 ns/day, 27.383 hours/ns, 10.144 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.904     | 97.904     | 97.904     |   0.0 | 99.32
Neigh   | 0.18151    | 0.18151    | 0.18151    |   0.0 |  0.18
Comm    | 0.079532   | 0.079532   | 0.079532   |   0.0 |  0.08
Output  | 0.0001554  | 0.0001554  | 0.0001554  |   0.0 |  0.00
Modify  | 0.35836    | 0.35836    | 0.35836    |   0.0 |  0.36
Other   |            | 0.05352    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2836.00 ave        2836 max        2836 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:      63508.0 ave       63508 max       63508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63508
Ave neighs/atom = 31.754000
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
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 95.7981 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.902 ns/day, 26.611 hours/ns, 10.439 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    | 95.139     | 95.139     | 95.139     |   0.0 | 99.31
Neigh   | 0.17925    | 0.17925    | 0.17925    |   0.0 |  0.19
Comm    | 0.077295   | 0.077295   | 0.077295   |   0.0 |  0.08
Output  | 0.00015451 | 0.00015451 | 0.00015451 |   0.0 |  0.00
Modify  | 0.34903    | 0.34903    | 0.34903    |   0.0 |  0.36
Other   |            | 0.05322    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2847.00 ave        2847 max        2847 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:      62790.0 ave       62790 max       62790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62790
Ave neighs/atom = 31.395000
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