# 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 5.430999964475632*${_u_distance}
variable latticeconst_converted equal 5.430999964475632*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43099996447563
Lattice spacing in x,y,z = 5.4310000 5.4310000 5.4310000
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 (54.310000 54.310000 54.310000)
  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 (54.310000 54.310000 54.310000)
  create_atoms CPU = 0.007 seconds

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si

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

kim interactions Si
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_001
pair_coeff * * Si
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160191.474847545    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.474847545/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.474847545/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.474847545/(1*1*${_u_distance})
variable      V0_metal equal 160191.474847545/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160191.474847545*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160191.474847545 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_262519520678_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 = 16 16 16
  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) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36757.576   -36757.576       -37040       -37040       273.15       273.15    160191.47    160191.47    1883.1443    1883.1443 
    1000   -36445.618   -36445.618   -36735.468   -36735.468    280.33177    280.33177    161989.36    161989.36    151.31482    151.31482 
Loop time of 216.712 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.399 ns/day, 60.198 hours/ns, 4.614 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    | 214.89     | 214.89     | 214.89     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2528     | 0.2528     | 0.2528     |   0.0 |  0.12
Output  | 0.00027019 | 0.00027019 | 0.00027019 |   0.0 |  0.00
Modify  | 1.3972     | 1.3972     | 1.3972     |   0.0 |  0.64
Other   |            | 0.1699     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  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) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36445.618   -36445.618   -36735.468   -36735.468    280.33177    280.33177    161989.36    161989.36    151.31482    151.31482 
    2000   -36476.041   -36476.041   -36761.171   -36761.171    275.76694    275.76694    161965.67    161965.67   -418.29116   -418.29116 
Loop time of 241.976 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.216 hours/ns, 4.133 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    | 239.9      | 239.9      | 239.9      |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27581    | 0.27581    | 0.27581    |   0.0 |  0.11
Output  | 0.00026375 | 0.00026375 | 0.00026375 |   0.0 |  0.00
Modify  | 1.6155     | 1.6155     | 1.6155     |   0.0 |  0.67
Other   |            | 0.1857     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      577476.0 ave      577476 max      577476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577476
Ave neighs/atom = 72.184500
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 = 16 16 16
  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) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36476.041   -36476.041   -36761.171   -36761.171    275.76694    275.76694    161965.67    161965.67   -418.29116   -418.29116 
    3000   -36459.033   -36459.033   -36751.418   -36751.418    282.78443    282.78443    161976.79    161976.79   -226.72357   -226.72357 
Loop time of 241.646 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.358 ns/day, 67.124 hours/ns, 4.138 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    | 239.58     | 239.58     | 239.58     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27282    | 0.27282    | 0.27282    |   0.0 |  0.11
Output  | 0.00026007 | 0.00026007 | 0.00026007 |   0.0 |  0.00
Modify  | 1.6045     | 1.6045     | 1.6045     |   0.0 |  0.66
Other   |            | 0.1858     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8600.00 ave        8600 max        8600 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:      576240.0 ave      576240 max      576240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 576240
Ave neighs/atom = 72.030000
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 = 16 16 16
  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) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36459.033   -36459.033   -36751.418   -36751.418    282.78443    282.78443    161976.79    161976.79   -226.72357   -226.72357 
    4000   -36469.886   -36469.886   -36749.311   -36749.311    270.24973    270.24973    161900.94    161900.94    196.00902    196.00902 
Loop time of 242.6 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.356 ns/day, 67.389 hours/ns, 4.122 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    | 240.54     | 240.54     | 240.54     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27521    | 0.27521    | 0.27521    |   0.0 |  0.11
Output  | 0.00031222 | 0.00031222 | 0.00031222 |   0.0 |  0.00
Modify  | 1.6003     | 1.6003     | 1.6003     |   0.0 |  0.66
Other   |            | 0.1863     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 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:      577086.0 ave      577086 max      577086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577086
Ave neighs/atom = 72.135750
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 = 16 16 16
  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) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36469.886   -36469.886   -36749.311   -36749.311    270.24973    270.24973    161900.94    161900.94    196.00902    196.00902 
    5000   -36465.891   -36465.891   -36746.523   -36746.523    271.41713    271.41713    161853.74    161853.74    519.51848    519.51848 
Loop time of 243.212 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.355 ns/day, 67.559 hours/ns, 4.112 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 241.13     | 241.13     | 241.13     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27683    | 0.27683    | 0.27683    |   0.0 |  0.11
Output  | 0.0002284  | 0.0002284  | 0.0002284  |   0.0 |  0.00
Modify  | 1.6192     | 1.6192     | 1.6192     |   0.0 |  0.67
Other   |            | 0.1893     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      578294.0 ave      578294 max      578294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578294
Ave neighs/atom = 72.286750
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 = 275.050499547939, Press = -0.150603470521816
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 = 16 16 16
  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) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36465.891   -36465.891   -36746.523   -36746.523    271.41713    271.41713    161853.74    161853.74    519.51848    519.51848 
    6000   -36465.958   -36465.958   -36743.142   -36743.142    268.08221    268.08221    161996.09    161996.09   -326.39012   -326.39012 
Loop time of 243.729 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.354 ns/day, 67.703 hours/ns, 4.103 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 241.61     | 241.61     | 241.61     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27797    | 0.27797    | 0.27797    |   0.0 |  0.11
Output  | 0.00030935 | 0.00030935 | 0.00030935 |   0.0 |  0.00
Modify  | 1.6536     | 1.6536     | 1.6536     |   0.0 |  0.68
Other   |            | 0.1867     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      579770.0 ave      579770 max      579770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579770
Ave neighs/atom = 72.471250
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 = 272.907797417053, Press = 15.3348185806964
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 = 16 16 16
  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) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36465.958   -36465.958   -36743.142   -36743.142    268.08221    268.08221    161996.09    161996.09   -326.39012   -326.39012 
    7000   -36469.908   -36469.908   -36747.029   -36747.029     268.0212     268.0212    162086.98    162086.98   -918.61768   -918.61768 
Loop time of 243.382 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.355 ns/day, 67.606 hours/ns, 4.109 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 241.26     | 241.26     | 241.26     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27836    | 0.27836    | 0.27836    |   0.0 |  0.11
Output  | 0.00023215 | 0.00023215 | 0.00023215 |   0.0 |  0.00
Modify  | 1.653      | 1.653      | 1.653      |   0.0 |  0.68
Other   |            | 0.1867     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      578740.0 ave      578740 max      578740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578740
Ave neighs/atom = 72.342500
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 = 273.253877041187, Press = -8.1689367794858
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 = 16 16 16
  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) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36469.908   -36469.908   -36747.029   -36747.029     268.0212     268.0212    162086.98    162086.98   -918.61768   -918.61768 
    8000   -36463.713   -36463.713   -36744.698   -36744.698    271.75857    271.75857    161914.18    161914.18    183.44598    183.44598 
Loop time of 243.327 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.355 ns/day, 67.591 hours/ns, 4.110 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 241.21     | 241.21     | 241.21     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27579    | 0.27579    | 0.27579    |   0.0 |  0.11
Output  | 0.00022533 | 0.00022533 | 0.00022533 |   0.0 |  0.00
Modify  | 1.657      | 1.657      | 1.657      |   0.0 |  0.68
Other   |            | 0.1871     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      578034.0 ave      578034 max      578034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578034
Ave neighs/atom = 72.254250
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 = 273.103646104641, Press = -6.96405506708489
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 = 16 16 16
  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) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36463.713   -36463.713   -36744.698   -36744.698    271.75857    271.75857    161914.18    161914.18    183.44598    183.44598 
    9000   -36471.321   -36471.321   -36753.285   -36753.285    272.70501    272.70501    161846.56    161846.56    429.49352    429.49352 
Loop time of 243.466 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.355 ns/day, 67.629 hours/ns, 4.107 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 241.35     | 241.35     | 241.35     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27694    | 0.27694    | 0.27694    |   0.0 |  0.11
Output  | 0.00032659 | 0.00032659 | 0.00032659 |   0.0 |  0.00
Modify  | 1.651      | 1.651      | 1.651      |   0.0 |  0.68
Other   |            | 0.1875     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8597.00 ave        8597 max        8597 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:      578852.0 ave      578852 max      578852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578852
Ave neighs/atom = 72.356500
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 = 273.18059890992, Press = -2.08440494758662
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 = 16 16 16
  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) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36471.321   -36471.321   -36753.285   -36753.285    272.70501    272.70501    161846.56    161846.56    429.49352    429.49352 
   10000    -36463.27    -36463.27   -36746.516   -36746.516    273.94468    273.94468    161937.15    161937.15    62.750436    62.750436 
Loop time of 242.76 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.356 ns/day, 67.433 hours/ns, 4.119 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    | 240.66     | 240.66     | 240.66     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27497    | 0.27497    | 0.27497    |   0.0 |  0.11
Output  | 0.00037153 | 0.00037153 | 0.00037153 |   0.0 |  0.00
Modify  | 1.6417     | 1.6417     | 1.6417     |   0.0 |  0.68
Other   |            | 0.1872     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8600.00 ave        8600 max        8600 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:      578230.0 ave      578230 max      578230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578230
Ave neighs/atom = 72.278750
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 = 273.165344748836, Press = 1.50521605456248
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 = 16 16 16
  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) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -36463.27    -36463.27   -36746.516   -36746.516    273.94468    273.94468    161937.15    161937.15    62.750436    62.750436 
   11000   -36467.583   -36467.583   -36743.822   -36743.822    267.16779    267.16779    162018.28    162018.28   -410.36136   -410.36136 
Loop time of 242.267 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.296 hours/ns, 4.128 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    | 240.16     | 240.16     | 240.16     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27503    | 0.27503    | 0.27503    |   0.0 |  0.11
Output  | 0.00030762 | 0.00030762 | 0.00030762 |   0.0 |  0.00
Modify  | 1.648      | 1.648      | 1.648      |   0.0 |  0.68
Other   |            | 0.1864     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 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:      578388.0 ave      578388 max      578388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578388
Ave neighs/atom = 72.298500
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 = 273.102525170977, Press = -0.655123292702989
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 = 16 16 16
  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) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36467.583   -36467.583   -36743.822   -36743.822    267.16779    267.16779    162018.28    162018.28   -410.36136   -410.36136 
   12000   -36468.613   -36468.613   -36750.358   -36750.358    272.49296    272.49296    161931.71    161931.71   -26.561064   -26.561064 
Loop time of 242.051 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.236 hours/ns, 4.131 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    | 239.92     | 239.92     | 239.92     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27438    | 0.27438    | 0.27438    |   0.0 |  0.11
Output  | 0.00030788 | 0.00030788 | 0.00030788 |   0.0 |  0.00
Modify  | 1.6683     | 1.6683     | 1.6683     |   0.0 |  0.69
Other   |            | 0.1879     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8600.00 ave        8600 max        8600 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:      578102.0 ave      578102 max      578102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578102
Ave neighs/atom = 72.262750
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 = 273.165961824363, Press = -2.49582788182198
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 = 16 16 16
  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) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36468.613   -36468.613   -36750.358   -36750.358    272.49296    272.49296    161931.71    161931.71   -26.561064   -26.561064 
   13000    -36462.03    -36462.03    -36747.39    -36747.39    275.98975    275.98975    161833.51    161833.51    685.58788    685.58788 
Loop time of 242.051 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.236 hours/ns, 4.131 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    | 239.92     | 239.92     | 239.92     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27585    | 0.27585    | 0.27585    |   0.0 |  0.11
Output  | 0.00031573 | 0.00031573 | 0.00031573 |   0.0 |  0.00
Modify  | 1.6662     | 1.6662     | 1.6662     |   0.0 |  0.69
Other   |            | 0.1873     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      577552.0 ave      577552 max      577552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577552
Ave neighs/atom = 72.194000
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
161935.754383098

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0