# 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 4.0415970236062995*${_u_distance}
variable latticeconst_converted equal 4.0415970236062995*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.0415970236063
Lattice spacing in x,y,z = 4.0415970 4.0415970 4.0415970
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 (40.415970 40.415970 40.415970)
  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 (40.415970 40.415970 40.415970)
  create_atoms CPU = 0.001 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 Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_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 66017.4928574219    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66017.4928574219/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66017.4928574219/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66017.4928574219/(1*1*${_u_distance})
variable      V0_metal equal 66017.4928574219/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66017.4928574219*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66017.4928574219 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_992900971352_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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.525 | 4.525 | 4.525 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13327.622   -13327.622   -13479.155   -13479.155       293.15       293.15    66017.493    66017.493    2451.6968    2451.6968 
    1000   -13152.241   -13152.241   -13317.428   -13317.428    319.56432    319.56432    68193.431    68193.431   -876.51414   -876.51414 
Loop time of 259.834 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.333 ns/day, 72.176 hours/ns, 3.849 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    | 259.44     | 259.44     | 259.44     |   0.0 | 99.85
Neigh   | 0.032013   | 0.032013   | 0.032013   |   0.0 |  0.01
Comm    | 0.037063   | 0.037063   | 0.037063   |   0.0 |  0.01
Output  | 0.00024966 | 0.00024966 | 0.00024966 |   0.0 |  0.00
Modify  | 0.28927    | 0.28927    | 0.28927    |   0.0 |  0.11
Other   |            | 0.03933    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4109.00 ave        4109 max        4109 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:      215560.0 ave      215560 max      215560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215560
Ave neighs/atom = 53.890000
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13152.241   -13152.241   -13317.428   -13317.428    319.56432    319.56432    68193.431    68193.431   -876.51414   -876.51414 
    2000   -13174.325   -13174.325   -13320.969   -13320.969     283.6914     283.6914    68101.244    68101.244   -44.104143   -44.104143 
Loop time of 260.419 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.332 ns/day, 72.339 hours/ns, 3.840 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    | 260.06     | 260.06     | 260.06     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037909   | 0.037909   | 0.037909   |   0.0 |  0.01
Output  | 0.00012671 | 0.00012671 | 0.00012671 |   0.0 |  0.00
Modify  | 0.28678    | 0.28678    | 0.28678    |   0.0 |  0.11
Other   |            | 0.03696    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4133.00 ave        4133 max        4133 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:      215516.0 ave      215516 max      215516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215516
Ave neighs/atom = 53.879000
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13174.325   -13174.325   -13320.969   -13320.969     283.6914     283.6914    68101.244    68101.244   -44.104143   -44.104143 
    3000    -13160.98    -13160.98   -13314.617   -13314.617    297.22044    297.22044    68168.845    68168.845   -262.91932   -262.91932 
Loop time of 256.744 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.337 ns/day, 71.318 hours/ns, 3.895 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    | 256.4      | 256.4      | 256.4      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036133   | 0.036133   | 0.036133   |   0.0 |  0.01
Output  | 0.00013126 | 0.00013126 | 0.00013126 |   0.0 |  0.00
Modify  | 0.27728    | 0.27728    | 0.27728    |   0.0 |  0.11
Other   |            | 0.03467    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4162.00 ave        4162 max        4162 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:      215526.0 ave      215526 max      215526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215526
Ave neighs/atom = 53.881500
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -13160.98    -13160.98   -13314.617   -13314.617    297.22044    297.22044    68168.845    68168.845   -262.91932   -262.91932 
    4000   -13169.564   -13169.564   -13316.291   -13316.291     283.8533     283.8533    68053.173    68053.173     1050.516     1050.516 
Loop time of 257.718 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.335 ns/day, 71.588 hours/ns, 3.880 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    | 257.37     | 257.37     | 257.37     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036605   | 0.036605   | 0.036605   |   0.0 |  0.01
Output  | 0.00012369 | 0.00012369 | 0.00012369 |   0.0 |  0.00
Modify  | 0.28004    | 0.28004    | 0.28004    |   0.0 |  0.11
Other   |            | 0.03577    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4131.00 ave        4131 max        4131 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:      215388.0 ave      215388 max      215388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215388
Ave neighs/atom = 53.847000
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13169.564   -13169.564   -13316.291   -13316.291     283.8533     283.8533    68053.173    68053.173     1050.516     1050.516 
    5000   -13164.939   -13164.939   -13318.583   -13318.583    297.23436    297.23436    68131.769    68131.769   -126.71149   -126.71149 
Loop time of 257.05 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.336 ns/day, 71.403 hours/ns, 3.890 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    | 256.7      | 256.7      | 256.7      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036565   | 0.036565   | 0.036565   |   0.0 |  0.01
Output  | 9.2969e-05 | 9.2969e-05 | 9.2969e-05 |   0.0 |  0.00
Modify  | 0.27997    | 0.27997    | 0.27997    |   0.0 |  0.11
Other   |            | 0.03522    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4137.00 ave        4137 max        4137 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:      215494.0 ave      215494 max      215494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215494
Ave neighs/atom = 53.873500
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 = 295.290524749598, Press = -253.377163583523
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13164.939   -13164.939   -13318.583   -13318.583    297.23436    297.23436    68131.769    68131.769   -126.71149   -126.71149 
    6000   -13166.945   -13166.945    -13319.35    -13319.35    294.83775    294.83775    68170.911    68170.911   -771.50035   -771.50035 
Loop time of 257.77 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.335 ns/day, 71.603 hours/ns, 3.879 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    | 257.41     | 257.41     | 257.41     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036193   | 0.036193   | 0.036193   |   0.0 |  0.01
Output  | 9.4277e-05 | 9.4277e-05 | 9.4277e-05 |   0.0 |  0.00
Modify  | 0.28896    | 0.28896    | 0.28896    |   0.0 |  0.11
Other   |            | 0.03551    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4101.00 ave        4101 max        4101 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:      215502.0 ave      215502 max      215502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215502
Ave neighs/atom = 53.875500
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 = 292.825476423448, Press = -17.7477267065654
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.526 | 4.526 | 4.526 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13166.945   -13166.945    -13319.35    -13319.35    294.83775    294.83775    68170.911    68170.911   -771.50035   -771.50035 
    7000   -13164.969   -13164.969    -13317.25    -13317.25    294.59811    294.59811    68133.665    68133.665    29.097351    29.097351 
Loop time of 257.748 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.335 ns/day, 71.597 hours/ns, 3.880 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    | 257.38     | 257.38     | 257.38     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03622    | 0.03622    | 0.03622    |   0.0 |  0.01
Output  | 8.3333e-05 | 8.3333e-05 | 8.3333e-05 |   0.0 |  0.00
Modify  | 0.29078    | 0.29078    | 0.29078    |   0.0 |  0.11
Other   |            | 0.03681    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4056.00 ave        4056 max        4056 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:      215502.0 ave      215502 max      215502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215502
Ave neighs/atom = 53.875500
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 = 293.226826982953, Press = 4.71680713473234
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13164.969   -13164.969    -13317.25    -13317.25    294.59811    294.59811    68133.665    68133.665    29.097351    29.097351 
    8000   -13167.818   -13167.818   -13319.878   -13319.878    294.17086    294.17086    68038.791    68038.791    1273.1552    1273.1552 
Loop time of 257.837 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.335 ns/day, 71.621 hours/ns, 3.878 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    | 257.48     | 257.48     | 257.48     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036651   | 0.036651   | 0.036651   |   0.0 |  0.01
Output  | 0.00010066 | 0.00010066 | 0.00010066 |   0.0 |  0.00
Modify  | 0.28946    | 0.28946    | 0.28946    |   0.0 |  0.11
Other   |            | 0.0352     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4132.00 ave        4132 max        4132 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:      215514.0 ave      215514 max      215514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215514
Ave neighs/atom = 53.878500
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 = 293.03183504843, Press = -5.11563505546837
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13167.818   -13167.818   -13319.878   -13319.878    294.17086    294.17086    68038.791    68038.791    1273.1552    1273.1552 
    9000   -13168.176   -13168.176   -13319.169   -13319.169    292.10622    292.10622    68129.661    68129.661    1.1532049    1.1532049 
Loop time of 258.732 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.334 ns/day, 71.870 hours/ns, 3.865 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    | 258.37     | 258.37     | 258.37     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037045   | 0.037045   | 0.037045   |   0.0 |  0.01
Output  | 9.7184e-05 | 9.7184e-05 | 9.7184e-05 |   0.0 |  0.00
Modify  | 0.29128    | 0.29128    | 0.29128    |   0.0 |  0.11
Other   |            | 0.03734    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4148.00 ave        4148 max        4148 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:      215548.0 ave      215548 max      215548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215548
Ave neighs/atom = 53.887000
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 = 293.073180650045, Press = -10.8080367088853
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13168.176   -13168.176   -13319.169   -13319.169    292.10622    292.10622    68129.661    68129.661    1.1532049    1.1532049 
   10000   -13167.926   -13167.926   -13320.859   -13320.859    295.85926    295.85926    68193.765    68193.765   -1032.6484   -1032.6484 
Loop time of 258.943 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.334 ns/day, 71.929 hours/ns, 3.862 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    | 258.58     | 258.58     | 258.58     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036362   | 0.036362   | 0.036362   |   0.0 |  0.01
Output  | 0.00010779 | 0.00010779 | 0.00010779 |   0.0 |  0.00
Modify  | 0.29079    | 0.29079    | 0.29079    |   0.0 |  0.11
Other   |            | 0.03595    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4110.00 ave        4110 max        4110 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:      215524.0 ave      215524 max      215524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215524
Ave neighs/atom = 53.881000
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 = 292.53129279785, Press = 1.31418560144342
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13167.926   -13167.926   -13320.859   -13320.859    295.85926    295.85926    68193.765    68193.765   -1032.6484   -1032.6484 
   11000   -13162.917   -13162.917   -13316.493   -13316.493    297.10215    297.10215    68060.687    68060.687     1095.821     1095.821 
Loop time of 256.364 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.337 ns/day, 71.212 hours/ns, 3.901 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    | 256        | 256        | 256        |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036305   | 0.036305   | 0.036305   |   0.0 |  0.01
Output  | 9.456e-05  | 9.456e-05  | 9.456e-05  |   0.0 |  0.00
Modify  | 0.2885     | 0.2885     | 0.2885     |   0.0 |  0.11
Other   |            | 0.03602    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4117.00 ave        4117 max        4117 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:      215552.0 ave      215552 max      215552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215552
Ave neighs/atom = 53.888000
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 = 292.697666173251, Press = 3.70632437828131
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13162.917   -13162.917   -13316.493   -13316.493    297.10215    297.10215    68060.687    68060.687     1095.821     1095.821 
   12000     -13169.3     -13169.3   -13318.267   -13318.267    288.18716    288.18716    68055.698    68055.698    1026.5382    1026.5382 
Loop time of 256.382 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.337 ns/day, 71.217 hours/ns, 3.900 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    | 256.02     | 256.02     | 256.02     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036041   | 0.036041   | 0.036041   |   0.0 |  0.01
Output  | 9.6018e-05 | 9.6018e-05 | 9.6018e-05 |   0.0 |  0.00
Modify  | 0.28594    | 0.28594    | 0.28594    |   0.0 |  0.11
Other   |            | 0.03483    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4135.00 ave        4135 max        4135 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:      215522.0 ave      215522 max      215522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215522
Ave neighs/atom = 53.880500
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 = 293.086310253077, Press = -4.60094967502587
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000     -13169.3     -13169.3   -13318.267   -13318.267    288.18716    288.18716    68055.698    68055.698    1026.5382    1026.5382 
   13000   -13164.539   -13164.539   -13316.804   -13316.804    294.56561    294.56561    68207.215    68207.215   -939.02638   -939.02638 
Loop time of 256.84 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.336 ns/day, 71.344 hours/ns, 3.893 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    | 256.48     | 256.48     | 256.48     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036011   | 0.036011   | 0.036011   |   0.0 |  0.01
Output  | 8.5317e-05 | 8.5317e-05 | 8.5317e-05 |   0.0 |  0.00
Modify  | 0.28673    | 0.28673    | 0.28673    |   0.0 |  0.11
Other   |            | 0.03494    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4118.00 ave        4118 max        4118 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:      215570.0 ave      215570 max      215570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215570
Ave neighs/atom = 53.892500
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 = 293.032307356974, Press = -2.26169940096886
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13164.539   -13164.539   -13316.804   -13316.804    294.56561    294.56561    68207.215    68207.215   -939.02638   -939.02638 
   14000   -13169.369   -13169.369   -13320.996   -13320.996    293.33256    293.33256    68098.968    68098.968    192.93473    192.93473 
Loop time of 257.5 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.336 ns/day, 71.528 hours/ns, 3.883 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    | 257.14     | 257.14     | 257.14     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035918   | 0.035918   | 0.035918   |   0.0 |  0.01
Output  | 9.4253e-05 | 9.4253e-05 | 9.4253e-05 |   0.0 |  0.00
Modify  | 0.28748    | 0.28748    | 0.28748    |   0.0 |  0.11
Other   |            | 0.03517    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4097.00 ave        4097 max        4097 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:      215494.0 ave      215494 max      215494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215494
Ave neighs/atom = 53.873500
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 = 293.016210601149, Press = 1.84528595957903
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13169.369   -13169.369   -13320.996   -13320.996    293.33256    293.33256    68098.968    68098.968    192.93473    192.93473 
   15000   -13166.065   -13166.065   -13319.302   -13319.302    296.44796    296.44796    68106.577    68106.577    477.02766    477.02766 
Loop time of 258.366 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.334 ns/day, 71.768 hours/ns, 3.870 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    | 258.01     | 258.01     | 258.01     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036297   | 0.036297   | 0.036297   |   0.0 |  0.01
Output  | 9.5703e-05 | 9.5703e-05 | 9.5703e-05 |   0.0 |  0.00
Modify  | 0.28951    | 0.28951    | 0.28951    |   0.0 |  0.11
Other   |            | 0.03534    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4093.00 ave        4093 max        4093 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:      215546.0 ave      215546 max      215546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215546
Ave neighs/atom = 53.886500
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 = 292.941167208801, Press = -3.26691674187583
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13166.065   -13166.065   -13319.302   -13319.302    296.44796    296.44796    68106.577    68106.577    477.02766    477.02766 
   16000   -13165.934   -13165.934   -13319.595   -13319.595    297.26801    297.26801    68178.663    68178.663    -808.6368    -808.6368 
Loop time of 258.872 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.334 ns/day, 71.909 hours/ns, 3.863 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    | 258.51     | 258.51     | 258.51     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036663   | 0.036663   | 0.036663   |   0.0 |  0.01
Output  | 0.00011488 | 0.00011488 | 0.00011488 |   0.0 |  0.00
Modify  | 0.29123    | 0.29123    | 0.29123    |   0.0 |  0.11
Other   |            | 0.03684    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4122.00 ave        4122 max        4122 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:      215586.0 ave      215586 max      215586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215586
Ave neighs/atom = 53.896500
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 = 292.780502308374, Press = -3.09260941697217
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13165.934   -13165.934   -13319.595   -13319.595    297.26801    297.26801    68178.663    68178.663    -808.6368    -808.6368 
   17000    -13168.08    -13168.08   -13316.298   -13316.298    286.73669    286.73669    68182.949    68182.949    -662.2004    -662.2004 
Loop time of 257.566 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.335 ns/day, 71.546 hours/ns, 3.882 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    | 257.21     | 257.21     | 257.21     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035862   | 0.035862   | 0.035862   |   0.0 |  0.01
Output  | 9.2944e-05 | 9.2944e-05 | 9.2944e-05 |   0.0 |  0.00
Modify  | 0.28614    | 0.28614    | 0.28614    |   0.0 |  0.11
Other   |            | 0.03467    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4085.00 ave        4085 max        4085 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:      215550.0 ave      215550 max      215550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215550
Ave neighs/atom = 53.887500
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 = 292.862972030353, Press = 1.20784461805827
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -13168.08    -13168.08   -13316.298   -13316.298    286.73669    286.73669    68182.949    68182.949    -662.2004    -662.2004 
   18000   -13169.526   -13169.526   -13320.561   -13320.561    292.18653    292.18653    68062.032    68062.032    790.49326    790.49326 
Loop time of 257.168 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.336 ns/day, 71.436 hours/ns, 3.889 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    | 256.81     | 256.81     | 256.81     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035883   | 0.035883   | 0.035883   |   0.0 |  0.01
Output  | 9.5055e-05 | 9.5055e-05 | 9.5055e-05 |   0.0 |  0.00
Modify  | 0.28609    | 0.28609    | 0.28609    |   0.0 |  0.11
Other   |            | 0.03477    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4100.00 ave        4100 max        4100 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:      215474.0 ave      215474 max      215474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215474
Ave neighs/atom = 53.868500
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
68130.5064596335

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0