# 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 6.581419467926026*${_u_distance}
variable latticeconst_converted equal 6.581419467926026*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  6.58141946792603
Lattice spacing in x,y,z = 6.5814195 6.5814195 6.5814195
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 (65.814195 65.814195 65.814195)
  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 (65.814195 65.814195 65.814195)
  create_atoms CPU = 0.013 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_KoKimKwon_2018_Sn__MO_129364204512_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 285074.72533011    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 285074.72533011/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 285074.72533011/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 285074.72533011/(1*1*${_u_distance})
variable      V0_metal equal 285074.72533011/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 285074.72533011*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 285074.72533011 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_129364204512_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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.307 | 4.307 | 4.307 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -24795.081   -24795.081   -25077.505   -25077.505       273.15       273.15    285074.73    285074.73    1058.1838    1058.1838 
    1000   -24491.434   -24491.434   -24797.006   -24797.006    295.53841    295.53841    287702.55    287702.55   -786.80311   -786.80311 
Loop time of 133.757 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.646 ns/day, 37.155 hours/ns, 7.476 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    | 132.06     | 132.06     | 132.06     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21027    | 0.21027    | 0.21027    |   0.0 |  0.16
Output  | 0.00032076 | 0.00032076 | 0.00032076 |   0.0 |  0.00
Modify  | 1.3222     | 1.3222     | 1.3222     |   0.0 |  0.99
Other   |            | 0.1604     |            |       |  0.12

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:      272000.0 ave      272000 max      272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 34.000000
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -24491.434   -24491.434   -24797.006   -24797.006    295.53841    295.53841    287702.55    287702.55   -786.80311   -786.80311 
    2000   -24502.943   -24502.943   -24776.557   -24776.557       264.63       264.63    287345.75    287345.75    314.40527    314.40527 
Loop time of 134.212 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.644 ns/day, 37.281 hours/ns, 7.451 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    | 132.39     | 132.39     | 132.39     |   0.0 | 98.64
Neigh   | 0.18046    | 0.18046    | 0.18046    |   0.0 |  0.13
Comm    | 0.2089     | 0.2089     | 0.2089     |   0.0 |  0.16
Output  | 0.00026008 | 0.00026008 | 0.00026008 |   0.0 |  0.00
Modify  | 1.2773     | 1.2773     | 1.2773     |   0.0 |  0.95
Other   |            | 0.1566     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6714.00 ave        6714 max        6714 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:      282318.0 ave      282318 max      282318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282318
Ave neighs/atom = 35.289750
Neighbor list builds = 3
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -24502.943   -24502.943   -24776.557   -24776.557       264.63       264.63    287345.75    287345.75    314.40527    314.40527 
    3000    -24492.65    -24492.65   -24781.502   -24781.502      279.367      279.367    287377.39    287377.39    76.110833    76.110833 
Loop time of 134.136 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.644 ns/day, 37.260 hours/ns, 7.455 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    | 132.38     | 132.38     | 132.38     |   0.0 | 98.69
Neigh   | 0.12039    | 0.12039    | 0.12039    |   0.0 |  0.09
Comm    | 0.2054     | 0.2054     | 0.2054     |   0.0 |  0.15
Output  | 0.00032205 | 0.00032205 | 0.00032205 |   0.0 |  0.00
Modify  | 1.2764     | 1.2764     | 1.2764     |   0.0 |  0.95
Other   |            | 0.1575     |            |       |  0.12

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:      281280.0 ave      281280 max      281280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281280
Ave neighs/atom = 35.160000
Neighbor list builds = 2
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -24492.65    -24492.65   -24781.502   -24781.502      279.367      279.367    287377.39    287377.39    76.110833    76.110833 
    4000   -24487.824   -24487.824   -24788.613   -24788.613    290.91136    290.91136    287830.95    287830.95   -93.079439   -93.079439 
Loop time of 134.098 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.644 ns/day, 37.249 hours/ns, 7.457 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    | 132.34     | 132.34     | 132.34     |   0.0 | 98.69
Neigh   | 0.12043    | 0.12043    | 0.12043    |   0.0 |  0.09
Comm    | 0.20728    | 0.20728    | 0.20728    |   0.0 |  0.15
Output  | 0.00030922 | 0.00030922 | 0.00030922 |   0.0 |  0.00
Modify  | 1.2748     | 1.2748     | 1.2748     |   0.0 |  0.95
Other   |            | 0.1576     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6722.00 ave        6722 max        6722 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:      282604.0 ave      282604 max      282604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282604
Ave neighs/atom = 35.325500
Neighbor list builds = 2
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -24487.824   -24487.824   -24788.613   -24788.613    290.91136    290.91136    287830.95    287830.95   -93.079439   -93.079439 
    5000   -24511.558   -24511.558   -24791.238   -24791.238    270.49589    270.49589    287525.06    287525.06   -47.919975   -47.919975 
Loop time of 134.074 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.644 ns/day, 37.243 hours/ns, 7.459 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    | 132.25     | 132.25     | 132.25     |   0.0 | 98.64
Neigh   | 0.18046    | 0.18046    | 0.18046    |   0.0 |  0.13
Comm    | 0.20801    | 0.20801    | 0.20801    |   0.0 |  0.16
Output  | 0.00027612 | 0.00027612 | 0.00027612 |   0.0 |  0.00
Modify  | 1.2779     | 1.2779     | 1.2779     |   0.0 |  0.95
Other   |            | 0.1569     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6721.00 ave        6721 max        6721 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:      281484.0 ave      281484 max      281484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281484
Ave neighs/atom = 35.185500
Neighbor list builds = 3
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 = 267.475296384698, Press = -61.0930276143621
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -24511.558   -24511.558   -24791.238   -24791.238    270.49589    270.49589    287525.06    287525.06   -47.919975   -47.919975 
    6000   -24496.972   -24496.972    -24779.52    -24779.52    273.26956    273.26956    287387.39    287387.39    92.872704    92.872704 
Loop time of 134.067 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.644 ns/day, 37.241 hours/ns, 7.459 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    | 132.21     | 132.21     | 132.21     |   0.0 | 98.62
Neigh   | 0.18056    | 0.18056    | 0.18056    |   0.0 |  0.13
Comm    | 0.20731    | 0.20731    | 0.20731    |   0.0 |  0.15
Output  | 0.0002248  | 0.0002248  | 0.0002248  |   0.0 |  0.00
Modify  | 1.3092     | 1.3092     | 1.3092     |   0.0 |  0.98
Other   |            | 0.158      |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6724.00 ave        6724 max        6724 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:      282106.0 ave      282106 max      282106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282106
Ave neighs/atom = 35.263250
Neighbor list builds = 3
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 = 271.921561384306, Press = -5.94467966991915
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -24496.972   -24496.972    -24779.52    -24779.52    273.26956    273.26956    287387.39    287387.39    92.872704    92.872704 
    7000   -24509.433   -24509.433   -24787.749   -24787.749    269.17765    269.17765    287273.38    287273.38     228.2985     228.2985 
Loop time of 133.932 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.645 ns/day, 37.203 hours/ns, 7.466 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    | 132.14     | 132.14     | 132.14     |   0.0 | 98.66
Neigh   | 0.12032    | 0.12032    | 0.12032    |   0.0 |  0.09
Comm    | 0.20689    | 0.20689    | 0.20689    |   0.0 |  0.15
Output  | 0.00022938 | 0.00022938 | 0.00022938 |   0.0 |  0.00
Modify  | 1.3093     | 1.3093     | 1.3093     |   0.0 |  0.98
Other   |            | 0.1574     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6719.00 ave        6719 max        6719 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:      281690.0 ave      281690 max      281690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281690
Ave neighs/atom = 35.211250
Neighbor list builds = 2
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 = 272.84520639246, Press = 4.62854009343764
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -24509.433   -24509.433   -24787.749   -24787.749    269.17765    269.17765    287273.38    287273.38     228.2985     228.2985 
    8000   -24507.058   -24507.058   -24788.033   -24788.033      271.749      271.749     287723.8     287723.8   -259.58459   -259.58459 
Loop time of 134.15 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.644 ns/day, 37.264 hours/ns, 7.454 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    | 132.3      | 132.3      | 132.3      |   0.0 | 98.62
Neigh   | 0.18045    | 0.18045    | 0.18045    |   0.0 |  0.13
Comm    | 0.20677    | 0.20677    | 0.20677    |   0.0 |  0.15
Output  | 0.00027224 | 0.00027224 | 0.00027224 |   0.0 |  0.00
Modify  | 1.3077     | 1.3077     | 1.3077     |   0.0 |  0.97
Other   |            | 0.1579     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6723.00 ave        6723 max        6723 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:      281328.0 ave      281328 max      281328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281328
Ave neighs/atom = 35.166000
Neighbor list builds = 3
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 = 273.079893709204, Press = -1.78769551946575
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -24507.058   -24507.058   -24788.033   -24788.033      271.749      271.749     287723.8     287723.8   -259.58459   -259.58459 
    9000   -24497.328   -24497.328   -24779.643   -24779.643    273.04442    273.04442     287452.8     287452.8    100.38819    100.38819 
Loop time of 133.848 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.646 ns/day, 37.180 hours/ns, 7.471 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    | 132.05     | 132.05     | 132.05     |   0.0 | 98.66
Neigh   | 0.12023    | 0.12023    | 0.12023    |   0.0 |  0.09
Comm    | 0.20631    | 0.20631    | 0.20631    |   0.0 |  0.15
Output  | 0.00022827 | 0.00022827 | 0.00022827 |   0.0 |  0.00
Modify  | 1.3089     | 1.3089     | 1.3089     |   0.0 |  0.98
Other   |            | 0.1582     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6722.00 ave        6722 max        6722 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:      281574.0 ave      281574 max      281574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281574
Ave neighs/atom = 35.196750
Neighbor list builds = 2
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 = 272.907148650146, Press = -1.17293174918153
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -24497.328   -24497.328   -24779.643   -24779.643    273.04442    273.04442     287452.8     287452.8    100.38819    100.38819 
   10000   -24508.176   -24508.176   -24788.224   -24788.224    270.85214    270.85214    287250.64    287250.64    161.12437    161.12437 
Loop time of 133.934 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.645 ns/day, 37.204 hours/ns, 7.466 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    | 132.14     | 132.14     | 132.14     |   0.0 | 98.66
Neigh   | 0.12033    | 0.12033    | 0.12033    |   0.0 |  0.09
Comm    | 0.20573    | 0.20573    | 0.20573    |   0.0 |  0.15
Output  | 0.00022562 | 0.00022562 | 0.00022562 |   0.0 |  0.00
Modify  | 1.307      | 1.307      | 1.307      |   0.0 |  0.98
Other   |            | 0.1588     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6722.00 ave        6722 max        6722 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:      281690.0 ave      281690 max      281690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281690
Ave neighs/atom = 35.211250
Neighbor list builds = 2
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 = 273.087210280418, Press = -1.78639583906101
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -24508.176   -24508.176   -24788.224   -24788.224    270.85214    270.85214    287250.64    287250.64    161.12437    161.12437 
   11000   -24509.419   -24509.419   -24793.349   -24793.349    274.60619    274.60619    287359.75    287359.75    301.94907    301.94907 
Loop time of 134.188 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.644 ns/day, 37.274 hours/ns, 7.452 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    | 132.34     | 132.34     | 132.34     |   0.0 | 98.62
Neigh   | 0.1804     | 0.1804     | 0.1804     |   0.0 |  0.13
Comm    | 0.20667    | 0.20667    | 0.20667    |   0.0 |  0.15
Output  | 0.00022695 | 0.00022695 | 0.00022695 |   0.0 |  0.00
Modify  | 1.3073     | 1.3073     | 1.3073     |   0.0 |  0.97
Other   |            | 0.1578     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6723.00 ave        6723 max        6723 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:      281584.0 ave      281584 max      281584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281584
Ave neighs/atom = 35.198000
Neighbor list builds = 3
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 = 273.170196612545, Press = 1.17867099864886
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -24509.419   -24509.419   -24793.349   -24793.349    274.60619    274.60619    287359.75    287359.75    301.94907    301.94907 
   12000   -24507.672   -24507.672   -24785.698   -24785.698    268.89628    268.89628    287790.47    287790.47   -340.18218   -340.18218 
Loop time of 134.016 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.645 ns/day, 37.227 hours/ns, 7.462 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    | 132.16     | 132.16     | 132.16     |   0.0 | 98.62
Neigh   | 0.18019    | 0.18019    | 0.18019    |   0.0 |  0.13
Comm    | 0.20752    | 0.20752    | 0.20752    |   0.0 |  0.15
Output  | 0.0002777  | 0.0002777  | 0.0002777  |   0.0 |  0.00
Modify  | 1.3087     | 1.3087     | 1.3087     |   0.0 |  0.98
Other   |            | 0.1572     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6723.00 ave        6723 max        6723 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:      281420.0 ave      281420 max      281420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281420
Ave neighs/atom = 35.177500
Neighbor list builds = 3
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
287503.453666229

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0