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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.049999997019768*${_u_distance}
variable latticeconst_converted equal 4.049999997019768*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04999999701977
Lattice spacing in x,y,z = 4.0500000 4.0500000 4.0500000
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 (40.500000 40.500000 40.500000)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.500000 40.500000 40.500000)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

kim_interactions Al

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

kim interactions Al
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_000
pair_coeff * * Al
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66430.1248533504    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1248533504/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1248533504/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1248533504/(1*1*${_u_distance})
variable      V0_metal equal 66430.1248533504/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66430.1248533504*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66430.1248533504 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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_971738391444_000#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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13281.144   -13281.144       -13412       -13412       253.15       253.15    66430.125    66430.125    2104.0061    2104.0061 
    1000    -13140.32    -13140.32   -13264.554   -13264.554     240.3382     240.3382    66976.779    66976.779    229.00993    229.00993 
Loop time of 413.216 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.209 ns/day, 114.782 hours/ns, 2.420 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    | 412.23     | 412.23     | 412.23     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15505    | 0.15505    | 0.15505    |   0.0 |  0.04
Output  | 0.00022168 | 0.00022168 | 0.00022168 |   0.0 |  0.00
Modify  | 0.72926    | 0.72926    | 0.72926    |   0.0 |  0.18
Other   |            | 0.1006     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -13140.32    -13140.32   -13264.554   -13264.554     240.3382     240.3382    66976.779    66976.779    229.00993    229.00993 
    2000   -13150.903   -13150.903    -13278.17    -13278.17    246.20546    246.20546    67022.636    67022.636   -583.26961   -583.26961 
Loop time of 455.349 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.190 ns/day, 126.486 hours/ns, 2.196 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 454.28     | 454.28     | 454.28     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16657    | 0.16657    | 0.16657    |   0.0 |  0.04
Output  | 0.00022034 | 0.00022034 | 0.00022034 |   0.0 |  0.00
Modify  | 0.79964    | 0.79964    | 0.79964    |   0.0 |  0.18
Other   |            | 0.105      |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      324266.0 ave      324266 max      324266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324266
Ave neighs/atom = 81.066500
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13150.903   -13150.903    -13278.17    -13278.17    246.20546    246.20546    67022.636    67022.636   -583.26961   -583.26961 
    3000   -13144.611   -13144.611   -13276.284   -13276.284    254.73109    254.73109    66993.818    66993.818   -154.84893   -154.84893 
Loop time of 444.707 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.194 ns/day, 123.530 hours/ns, 2.249 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 443.68     | 443.68     | 443.68     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15858    | 0.15858    | 0.15858    |   0.0 |  0.04
Output  | 0.00021594 | 0.00021594 | 0.00021594 |   0.0 |  0.00
Modify  | 0.76649    | 0.76649    | 0.76649    |   0.0 |  0.17
Other   |            | 0.106      |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      323708.0 ave      323708 max      323708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323708
Ave neighs/atom = 80.927000
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13144.611   -13144.611   -13276.284   -13276.284    254.73109    254.73109    66993.818    66993.818   -154.84893   -154.84893 
    4000   -13149.071   -13149.071    -13277.55    -13277.55    248.55134    248.55134    66918.221    66918.221    563.38569    563.38569 
Loop time of 398.02 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.217 ns/day, 110.561 hours/ns, 2.512 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    | 397.14     | 397.14     | 397.14     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14466    | 0.14466    | 0.14466    |   0.0 |  0.04
Output  | 0.0002523  | 0.0002523  | 0.0002523  |   0.0 |  0.00
Modify  | 0.64201    | 0.64201    | 0.64201    |   0.0 |  0.16
Other   |            | 0.09353    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      323964.0 ave      323964 max      323964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323964
Ave neighs/atom = 80.991000
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13149.071   -13149.071    -13277.55    -13277.55    248.55134    248.55134    66918.221    66918.221    563.38569    563.38569 
    5000   -13145.385   -13145.385    -13281.14    -13281.14    262.62885    262.62885     66950.21     66950.21    246.18997    246.18997 
Loop time of 398.324 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.217 ns/day, 110.646 hours/ns, 2.511 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    | 397.44     | 397.44     | 397.44     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14524    | 0.14524    | 0.14524    |   0.0 |  0.04
Output  | 0.00018255 | 0.00018255 | 0.00018255 |   0.0 |  0.00
Modify  | 0.64439    | 0.64439    | 0.64439    |   0.0 |  0.16
Other   |            | 0.09409    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      324218.0 ave      324218 max      324218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324218
Ave neighs/atom = 81.054500
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 = 256.086827513627, Press = 460.362261248548
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13145.385   -13145.385    -13281.14    -13281.14    262.62885    262.62885     66950.21     66950.21    246.18997    246.18997 
    6000   -13147.967   -13147.967   -13279.018   -13279.018    253.52739    253.52739    67090.555    67090.555   -1326.1713   -1326.1713 
Loop time of 423.31 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.204 ns/day, 117.586 hours/ns, 2.362 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    | 422.33     | 422.33     | 422.33     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15164    | 0.15164    | 0.15164    |   0.0 |  0.04
Output  | 0.00017661 | 0.00017661 | 0.00017661 |   0.0 |  0.00
Modify  | 0.72639    | 0.72639    | 0.72639    |   0.0 |  0.17
Other   |            | 0.0989     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      323958.0 ave      323958 max      323958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323958
Ave neighs/atom = 80.989500
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 = 252.792845243271, Press = 39.0901054894567
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13147.967   -13147.967   -13279.018   -13279.018    253.52739    253.52739    67090.555    67090.555   -1326.1713   -1326.1713 
    7000   -13148.234   -13148.234   -13276.347   -13276.347    247.84444    247.84444    67030.473    67030.473   -644.42645   -644.42645 
Loop time of 458.156 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.189 ns/day, 127.266 hours/ns, 2.183 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 457.06     | 457.06     | 457.06     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16268    | 0.16268    | 0.16268    |   0.0 |  0.04
Output  | 0.00024999 | 0.00024999 | 0.00024999 |   0.0 |  0.00
Modify  | 0.82698    | 0.82698    | 0.82698    |   0.0 |  0.18
Other   |            | 0.1068     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      323518.0 ave      323518 max      323518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323518
Ave neighs/atom = 80.879500
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 = 253.247220167304, Press = -3.3506224946248
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13148.234   -13148.234   -13276.347   -13276.347    247.84444    247.84444    67030.473    67030.473   -644.42645   -644.42645 
    8000   -13144.127   -13144.127   -13277.825   -13277.825    258.64805    258.64805    66945.254    66945.254    368.31193    368.31193 
Loop time of 462.896 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.187 ns/day, 128.582 hours/ns, 2.160 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 461.79     | 461.79     | 461.79     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16464    | 0.16464    | 0.16464    |   0.0 |  0.04
Output  | 0.00018105 | 0.00018105 | 0.00018105 |   0.0 |  0.00
Modify  | 0.83257    | 0.83257    | 0.83257    |   0.0 |  0.18
Other   |            | 0.1067     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      323812.0 ave      323812 max      323812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323812
Ave neighs/atom = 80.953000
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 = 253.088168809725, Press = 4.09393218420532
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13144.127   -13144.127   -13277.825   -13277.825    258.64805    258.64805    66945.254    66945.254    368.31193    368.31193 
    9000   -13148.411   -13148.411   -13279.636   -13279.636    253.86383    253.86383     66947.02     66947.02    246.30134    246.30134 
Loop time of 457.193 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.189 ns/day, 126.998 hours/ns, 2.187 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 456.09     | 456.09     | 456.09     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16325    | 0.16325    | 0.16325    |   0.0 |  0.04
Output  | 0.00022805 | 0.00022805 | 0.00022805 |   0.0 |  0.00
Modify  | 0.83142    | 0.83142    | 0.83142    |   0.0 |  0.18
Other   |            | 0.1073     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      324278.0 ave      324278 max      324278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324278
Ave neighs/atom = 81.069500
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 = 253.200523606213, Press = 7.81986778474919
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13148.411   -13148.411   -13279.636   -13279.636    253.86383    253.86383     66947.02     66947.02    246.30134    246.30134 
   10000   -13145.868   -13145.868   -13276.755   -13276.755    253.20946    253.20946    66996.349    66996.349   -247.51599   -247.51599 
Loop time of 450.7 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.192 ns/day, 125.194 hours/ns, 2.219 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    | 449.63     | 449.63     | 449.63     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16144    | 0.16144    | 0.16144    |   0.0 |  0.04
Output  | 0.00029641 | 0.00029641 | 0.00029641 |   0.0 |  0.00
Modify  | 0.80596    | 0.80596    | 0.80596    |   0.0 |  0.18
Other   |            | 0.1063     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      324060.0 ave      324060 max      324060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324060
Ave neighs/atom = 81.015000
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 = 253.073655488447, Press = 6.80401091183995
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13145.868   -13145.868   -13276.755   -13276.755    253.20946    253.20946    66996.349    66996.349   -247.51599   -247.51599 
   11000   -13147.514   -13147.514   -13276.534   -13276.534    249.59898    249.59898    67048.235    67048.235   -847.49472   -847.49472 
Loop time of 419.825 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.206 ns/day, 116.618 hours/ns, 2.382 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    | 418.85     | 418.85     | 418.85     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15233    | 0.15233    | 0.15233    |   0.0 |  0.04
Output  | 0.00017899 | 0.00017899 | 0.00017899 |   0.0 |  0.00
Modify  | 0.72771    | 0.72771    | 0.72771    |   0.0 |  0.17
Other   |            | 0.09903    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      323914.0 ave      323914 max      323914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323914
Ave neighs/atom = 80.978500
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 = 252.969653278497, Press = 2.1731964491962
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13147.514   -13147.514   -13276.534   -13276.534    249.59898    249.59898    67048.235    67048.235   -847.49472   -847.49472 
   12000   -13150.279   -13150.279   -13280.007   -13280.007    250.96829    250.96829    66942.832    66942.832    252.55052    252.55052 
Loop time of 411.526 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.210 ns/day, 114.313 hours/ns, 2.430 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    | 410.57     | 410.57     | 410.57     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14886    | 0.14886    | 0.14886    |   0.0 |  0.04
Output  | 0.00018134 | 0.00018134 | 0.00018134 |   0.0 |  0.00
Modify  | 0.70634    | 0.70634    | 0.70634    |   0.0 |  0.17
Other   |            | 0.09845    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      323772.0 ave      323772 max      323772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323772
Ave neighs/atom = 80.943000
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 = 252.987673926586, Press = -2.06996738458512
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13150.279   -13150.279   -13280.007   -13280.007    250.96829    250.96829    66942.832    66942.832    252.55052    252.55052 
   13000   -13147.137   -13147.137   -13278.932   -13278.932    254.96806    254.96806    66870.773    66870.773    1135.9986    1135.9986 
Loop time of 441.826 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.196 ns/day, 122.730 hours/ns, 2.263 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    | 440.78     | 440.78     | 440.78     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15845    | 0.15845    | 0.15845    |   0.0 |  0.04
Output  | 0.0002333  | 0.0002333  | 0.0002333  |   0.0 |  0.00
Modify  | 0.78702    | 0.78702    | 0.78702    |   0.0 |  0.18
Other   |            | 0.1043     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      324054.0 ave      324054 max      324054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324054
Ave neighs/atom = 81.013500
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 = 252.83910400635, Press = 4.10014186200054
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13147.137   -13147.137   -13278.932   -13278.932    254.96806    254.96806    66870.773    66870.773    1135.9986    1135.9986 
   14000   -13152.055   -13152.055   -13279.692   -13279.692    246.92424    246.92424    66965.201    66965.201   -22.719175   -22.719175 
Loop time of 403.909 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.214 ns/day, 112.197 hours/ns, 2.476 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    | 402.97     | 402.97     | 402.97     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14706    | 0.14706    | 0.14706    |   0.0 |  0.04
Output  | 0.00021821 | 0.00021821 | 0.00021821 |   0.0 |  0.00
Modify  | 0.68942    | 0.68942    | 0.68942    |   0.0 |  0.17
Other   |            | 0.09773    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      324284.0 ave      324284 max      324284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324284
Ave neighs/atom = 81.071000
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 = 252.794272033334, Press = 3.94466558179952
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13152.055   -13152.055   -13279.692   -13279.692    246.92424    246.92424    66965.201    66965.201   -22.719175   -22.719175 
   15000    -13147.55    -13147.55   -13276.541   -13276.541    249.54118    249.54118     67000.97     67000.97   -266.88737   -266.88737 
Loop time of 398.224 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.217 ns/day, 110.618 hours/ns, 2.511 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    | 397.32     | 397.32     | 397.32     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14553    | 0.14553    | 0.14553    |   0.0 |  0.04
Output  | 0.00018055 | 0.00018055 | 0.00018055 |   0.0 |  0.00
Modify  | 0.66673    | 0.66673    | 0.66673    |   0.0 |  0.17
Other   |            | 0.09519    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      324000.0 ave      324000 max      324000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324000
Ave neighs/atom = 81.000000
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 = 252.778431206526, Press = 2.4470248604983
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -13147.55    -13147.55   -13276.541   -13276.541    249.54118    249.54118     67000.97     67000.97   -266.88737   -266.88737 
   16000   -13148.642   -13148.642   -13278.361   -13278.361    250.94875    250.94875     66967.49     66967.49    39.794489    39.794489 
Loop time of 397.846 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.217 ns/day, 110.513 hours/ns, 2.514 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    | 396.94     | 396.94     | 396.94     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14506    | 0.14506    | 0.14506    |   0.0 |  0.04
Output  | 0.00017972 | 0.00017972 | 0.00017972 |   0.0 |  0.00
Modify  | 0.66722    | 0.66722    | 0.66722    |   0.0 |  0.17
Other   |            | 0.09602    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      323896.0 ave      323896 max      323896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323896
Ave neighs/atom = 80.974000
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 = 252.902626148505, Press = 0.871854592942235
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13148.642   -13148.642   -13278.361   -13278.361    250.94875    250.94875     66967.49     66967.49    39.794489    39.794489 
   17000   -13145.486   -13145.486   -13276.204   -13276.204    252.88312    252.88312    66911.697    66911.697    763.22147    763.22147 
Loop time of 438.108 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.197 ns/day, 121.697 hours/ns, 2.283 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    | 437.07     | 437.07     | 437.07     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15828    | 0.15828    | 0.15828    |   0.0 |  0.04
Output  | 0.00022642 | 0.00022642 | 0.00022642 |   0.0 |  0.00
Modify  | 0.77567    | 0.77567    | 0.77567    |   0.0 |  0.18
Other   |            | 0.1029     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      323928.0 ave      323928 max      323928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323928
Ave neighs/atom = 80.982000
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 = 252.985996205042, Press = 2.02067325919376
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13145.486   -13145.486   -13276.204   -13276.204    252.88312    252.88312    66911.697    66911.697    763.22147    763.22147 
   18000   -13147.746   -13147.746    -13278.67    -13278.67     253.2826     253.2826     66961.42     66961.42    117.39245    117.39245 
Loop time of 422.965 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.204 ns/day, 117.490 hours/ns, 2.364 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    | 421.98     | 421.98     | 421.98     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15376    | 0.15376    | 0.15376    |   0.0 |  0.04
Output  | 0.00017981 | 0.00017981 | 0.00017981 |   0.0 |  0.00
Modify  | 0.73235    | 0.73235    | 0.73235    |   0.0 |  0.17
Other   |            | 0.1002     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      324098.0 ave      324098 max      324098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324098
Ave neighs/atom = 81.024500
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 = 253.033117034065, Press = 4.37329741714963
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13147.746   -13147.746    -13278.67    -13278.67     253.2826     253.2826     66961.42     66961.42    117.39245    117.39245 
   19000   -13147.307   -13147.307   -13278.988   -13278.988    254.74622    254.74622    67065.768    67065.768   -1056.4249   -1056.4249 
Loop time of 450.757 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.192 ns/day, 125.210 hours/ns, 2.218 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    | 449.69     | 449.69     | 449.69     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16003    | 0.16003    | 0.16003    |   0.0 |  0.04
Output  | 0.00017899 | 0.00017899 | 0.00017899 |   0.0 |  0.00
Modify  | 0.80287    | 0.80287    | 0.80287    |   0.0 |  0.18
Other   |            | 0.106      |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      324052.0 ave      324052 max      324052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324052
Ave neighs/atom = 81.013000
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 = 253.063343851797, Press = 1.89434521633555
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13147.307   -13147.307   -13278.988   -13278.988    254.74622    254.74622    67065.768    67065.768   -1056.4249   -1056.4249 
   20000   -13146.456   -13146.456   -13276.732   -13276.732    252.02704    252.02704    66994.638    66994.638   -225.43475   -225.43475 
Loop time of 430.957 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.200 ns/day, 119.710 hours/ns, 2.320 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    | 429.94     | 429.94     | 429.94     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15594    | 0.15594    | 0.15594    |   0.0 |  0.04
Output  | 0.0002835  | 0.0002835  | 0.0002835  |   0.0 |  0.00
Modify  | 0.75891    | 0.75891    | 0.75891    |   0.0 |  0.18
Other   |            | 0.1024     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      323600.0 ave      323600 max      323600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323600
Ave neighs/atom = 80.900000
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
66972.9416408905

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0