# 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 6.4891187623143205*${_u_distance}
variable latticeconst_converted equal 6.4891187623143205*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  6.48911876231432
Lattice spacing in x,y,z = 6.4891188 6.4891188 6.4891188
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 (64.891188 64.891188 64.891188)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (64.891188 64.891188 64.891188)
  create_atoms CPU = 0.005 seconds

variable mass_converted equal 118.71*${_u_mass}
variable mass_converted equal 118.71*1

kim_interactions Sn

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

kim interactions Sn
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KimJeonLee_2015_MgSn__MO_935641703527_001
pair_coeff * * Sn
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 118.71

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 273248.110660992    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 273248.110660992/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 273248.110660992/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 273248.110660992/(1*1*${_u_distance})
variable      V0_metal equal 273248.110660992/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 273248.110660992*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 273248.110660992 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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_935641703527_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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.440 | 5.440 | 5.440 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -24836.805   -24836.805   -25119.228   -25119.228       273.15       273.15    273248.11    273248.11    1103.9959    1103.9959 
    1000    -24523.29    -24523.29   -24815.189   -24815.189    282.31377    282.31377    276958.18    276958.18   -56.766996   -56.766996 
Loop time of 908.347 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.095 ns/day, 252.319 hours/ns, 1.101 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    | 906.69     | 906.69     | 906.69     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20392    | 0.20392    | 0.20392    |   0.0 |  0.02
Output  | 0.00026959 | 0.00026959 | 0.00026959 |   0.0 |  0.00
Modify  | 1.2913     | 1.2913     | 1.2913     |   0.0 |  0.14
Other   |            | 0.1602     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      560000.0 ave      560000 max      560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 70.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.060 | 5.060 | 5.060 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -24523.29    -24523.29   -24815.189   -24815.189    282.31377    282.31377    276958.18    276958.18   -56.766996   -56.766996 
    2000   -24555.357   -24555.357   -24838.114   -24838.114    273.47243    273.47243    276615.18    276615.18    74.755942    74.755942 
Loop time of 839.257 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.103 ns/day, 233.127 hours/ns, 1.192 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    | 837.62     | 837.62     | 837.62     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19701    | 0.19701    | 0.19701    |   0.0 |  0.02
Output  | 0.00026272 | 0.00026272 | 0.00026272 |   0.0 |  0.00
Modify  | 1.279      | 1.279      | 1.279      |   0.0 |  0.15
Other   |            | 0.1608     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6764.00 ave        6764 max        6764 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:      475680.0 ave      475680 max      475680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475680
Ave neighs/atom = 59.460000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.060 | 5.060 | 5.060 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -24555.357   -24555.357   -24838.114   -24838.114    273.47243    273.47243    276615.18    276615.18    74.755942    74.755942 
    3000   -24544.481   -24544.481   -24828.092   -24828.092    274.29775    274.29775    276706.62    276706.62    45.135516    45.135516 
Loop time of 844.994 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.102 ns/day, 234.721 hours/ns, 1.183 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    | 843.35     | 843.35     | 843.35     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19704    | 0.19704    | 0.19704    |   0.0 |  0.02
Output  | 0.00025823 | 0.00025823 | 0.00025823 |   0.0 |  0.00
Modify  | 1.2818     | 1.2818     | 1.2818     |   0.0 |  0.15
Other   |            | 0.1613     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6761.00 ave        6761 max        6761 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:      479208.0 ave      479208 max      479208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 479208
Ave neighs/atom = 59.901000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.061 | 5.061 | 5.061 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -24544.481   -24544.481   -24828.092   -24828.092    274.29775    274.29775    276706.62    276706.62    45.135516    45.135516 
    4000   -24544.883   -24544.883   -24830.599   -24830.599    276.33382    276.33382    276624.47    276624.47    125.81295    125.81295 
Loop time of 843.737 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.102 ns/day, 234.371 hours/ns, 1.185 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    | 842.09     | 842.09     | 842.09     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19712    | 0.19712    | 0.19712    |   0.0 |  0.02
Output  | 0.00026067 | 0.00026067 | 0.00026067 |   0.0 |  0.00
Modify  | 1.2853     | 1.2853     | 1.2853     |   0.0 |  0.15
Other   |            | 0.1613     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6770.00 ave        6770 max        6770 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:      477838.0 ave      477838 max      477838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477838
Ave neighs/atom = 59.729750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.060 | 5.060 | 5.060 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -24544.883   -24544.883   -24830.599   -24830.599    276.33382    276.33382    276624.47    276624.47    125.81295    125.81295 
    5000   -24550.216   -24550.216   -24828.514   -24828.514    269.15995    269.15995    276558.11    276558.11    217.17596    217.17596 
Loop time of 845.707 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.102 ns/day, 234.919 hours/ns, 1.182 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    | 844.05     | 844.05     | 844.05     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20187    | 0.20187    | 0.20187    |   0.0 |  0.02
Output  | 0.00023006 | 0.00023006 | 0.00023006 |   0.0 |  0.00
Modify  | 1.291      | 1.291      | 1.291      |   0.0 |  0.15
Other   |            | 0.1613     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6769.00 ave        6769 max        6769 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:      478432.0 ave      478432 max      478432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 478432
Ave neighs/atom = 59.804000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.613715877777, Press = -116.464185595696
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.061 | 5.061 | 5.061 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -24550.216   -24550.216   -24828.514   -24828.514    269.15995    269.15995    276558.11    276558.11    217.17596    217.17596 
    6000   -24550.391   -24550.391   -24831.591   -24831.591     271.9665     271.9665    276471.56    276471.56    336.30402    336.30402 
Loop time of 846.061 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.102 ns/day, 235.017 hours/ns, 1.182 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    | 844.37     | 844.37     | 844.37     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20844    | 0.20844    | 0.20844    |   0.0 |  0.02
Output  | 0.00023363 | 0.00023363 | 0.00023363 |   0.0 |  0.00
Modify  | 1.3253     | 1.3253     | 1.3253     |   0.0 |  0.16
Other   |            | 0.1603     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6784.00 ave        6784 max        6784 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:      478222.0 ave      478222 max      478222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 478222
Ave neighs/atom = 59.777750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.196881383883, Press = 7.99916380580299
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.061 | 5.061 | 5.061 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -24550.391   -24550.391   -24831.591   -24831.591     271.9665     271.9665    276471.56    276471.56    336.30402    336.30402 
    7000   -24538.854   -24538.854   -24825.976   -24825.976    277.69426    277.69426    277035.99    277035.99   -415.91588   -415.91588 
Loop time of 847.308 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.102 ns/day, 235.363 hours/ns, 1.180 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    | 845.61     | 845.61     | 845.61     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20689    | 0.20689    | 0.20689    |   0.0 |  0.02
Output  | 0.0002296  | 0.0002296  | 0.0002296  |   0.0 |  0.00
Modify  | 1.3278     | 1.3278     | 1.3278     |   0.0 |  0.16
Other   |            | 0.1608     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6781.00 ave        6781 max        6781 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:      480040.0 ave      480040 max      480040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 480040
Ave neighs/atom = 60.005000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.065438231198, Press = -4.6779850387835
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.061 | 5.061 | 5.061 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -24538.854   -24538.854   -24825.976   -24825.976    277.69426    277.69426    277035.99    277035.99   -415.91588   -415.91588 
    8000   -24554.888   -24554.888   -24830.016   -24830.016    266.09395    266.09395    276685.44    276685.44    9.7306951    9.7306951 
Loop time of 844.099 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.102 ns/day, 234.472 hours/ns, 1.185 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    | 842.4      | 842.4      | 842.4      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20787    | 0.20787    | 0.20787    |   0.0 |  0.02
Output  | 0.00023454 | 0.00023454 | 0.00023454 |   0.0 |  0.00
Modify  | 1.3259     | 1.3259     | 1.3259     |   0.0 |  0.16
Other   |            | 0.1606     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6778.00 ave        6778 max        6778 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:      474932.0 ave      474932 max      474932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474932
Ave neighs/atom = 59.366500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.004065699248, Press = -2.053226093449
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.061 | 5.061 | 5.061 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -24554.888   -24554.888   -24830.016   -24830.016    266.09395    266.09395    276685.44    276685.44    9.7306951    9.7306951 
    9000   -24538.147   -24538.147   -24830.019   -24830.019    282.28707    282.28707    276979.75    276979.75   -344.34212   -344.34212 
Loop time of 844.316 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.102 ns/day, 234.532 hours/ns, 1.184 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    | 842.64     | 842.64     | 842.64     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20359    | 0.20359    | 0.20359    |   0.0 |  0.02
Output  | 0.00027528 | 0.00027528 | 0.00027528 |   0.0 |  0.00
Modify  | 1.3132     | 1.3132     | 1.3132     |   0.0 |  0.16
Other   |            | 0.1593     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6783.00 ave        6783 max        6783 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:      477560.0 ave      477560 max      477560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477560
Ave neighs/atom = 59.695000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.036334719335, Press = -1.93490780223142
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.060 | 5.060 | 5.060 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -24538.147   -24538.147   -24830.019   -24830.019    282.28707    282.28707    276979.75    276979.75   -344.34212   -344.34212 
   10000   -24548.027   -24548.027    -24829.63    -24829.63    272.35591    272.35591    276624.92    276624.92    155.48331    155.48331 
Loop time of 843.129 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.102 ns/day, 234.202 hours/ns, 1.186 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    | 841.45     | 841.45     | 841.45     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20478    | 0.20478    | 0.20478    |   0.0 |  0.02
Output  | 0.00027621 | 0.00027621 | 0.00027621 |   0.0 |  0.00
Modify  | 1.3125     | 1.3125     | 1.3125     |   0.0 |  0.16
Other   |            | 0.1592     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6763.00 ave        6763 max        6763 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:      475518.0 ave      475518 max      475518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475518
Ave neighs/atom = 59.439750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.14932522592, Press = -3.82341348366469
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.060 | 5.060 | 5.060 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -24548.027   -24548.027    -24829.63    -24829.63    272.35591    272.35591    276624.92    276624.92    155.48331    155.48331 
   11000   -24547.783   -24547.783    -24826.26    -24826.26    269.33298    269.33298    276550.03    276550.03    268.86315    268.86315 
Loop time of 845.885 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.102 ns/day, 234.968 hours/ns, 1.182 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    | 844.2      | 844.2      | 844.2      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20302    | 0.20302    | 0.20302    |   0.0 |  0.02
Output  | 0.00028691 | 0.00028691 | 0.00028691 |   0.0 |  0.00
Modify  | 1.3182     | 1.3182     | 1.3182     |   0.0 |  0.16
Other   |            | 0.1599     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6758.00 ave        6758 max        6758 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:      478172.0 ave      478172 max      478172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 478172
Ave neighs/atom = 59.771500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.112309002873, Press = 0.657448329331262
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.061 | 5.061 | 5.061 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -24547.783   -24547.783    -24826.26    -24826.26    269.33298    269.33298    276550.03    276550.03    268.86315    268.86315 
   12000   -24544.964   -24544.964   -24826.765   -24826.765    272.54779    272.54779    276825.33    276825.33   -119.69122   -119.69122 
Loop time of 844.941 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.102 ns/day, 234.706 hours/ns, 1.184 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    | 843.26     | 843.26     | 843.26     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2044     | 0.2044     | 0.2044     |   0.0 |  0.02
Output  | 0.00027536 | 0.00027536 | 0.00027536 |   0.0 |  0.00
Modify  | 1.3126     | 1.3126     | 1.3126     |   0.0 |  0.16
Other   |            | 0.1586     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6791.00 ave        6791 max        6791 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:      478918.0 ave      478918 max      478918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 478918
Ave neighs/atom = 59.864750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
276713.820217921

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0