# 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 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_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   -13348.299   -13348.299   -13479.155   -13479.155       253.15       253.15    66017.493    66017.493     2117.166     2117.166 
    1000    -13197.81    -13197.81   -13339.904   -13339.904     274.8903     274.8903    68002.955    68002.955   -986.56224   -986.56224 
Loop time of 267.281 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.323 ns/day, 74.245 hours/ns, 3.741 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    | 266.93     | 266.93     | 266.93     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034571   | 0.034571   | 0.034571   |   0.0 |  0.01
Output  | 0.00018872 | 0.00018872 | 0.00018872 |   0.0 |  0.00
Modify  | 0.28279    | 0.28279    | 0.28279    |   0.0 |  0.11
Other   |            | 0.03284    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      216000.0 ave      216000 max      216000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216000
Ave neighs/atom = 54.000000
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 = 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    -13197.81    -13197.81   -13339.904   -13339.904     274.8903     274.8903    68002.955    68002.955   -986.56224   -986.56224 
    2000   -13216.575   -13216.575   -13344.812   -13344.812    248.08314    248.08314    67924.983    67924.983   -505.85325   -505.85325 
Loop time of 266.953 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.324 ns/day, 74.154 hours/ns, 3.746 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    | 266.6      | 266.6      | 266.6      |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036734   | 0.036734   | 0.036734   |   0.0 |  0.01
Output  | 0.0001238  | 0.0001238  | 0.0001238  |   0.0 |  0.00
Modify  | 0.28163    | 0.28163    | 0.28163    |   0.0 |  0.11
Other   |            | 0.0331     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4120.00 ave        4120 max        4120 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:      215758.0 ave      215758 max      215758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215758
Ave neighs/atom = 53.939500
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   -13216.575   -13216.575   -13344.812   -13344.812    248.08314    248.08314    67924.983    67924.983   -505.85325   -505.85325 
    3000   -13205.572   -13205.572   -13335.517   -13335.517    251.38674    251.38674    67985.005    67985.005   -263.41969   -263.41969 
Loop time of 266.866 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.324 ns/day, 74.129 hours/ns, 3.747 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    | 266.51     | 266.51     | 266.51     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036602   | 0.036602   | 0.036602   |   0.0 |  0.01
Output  | 0.0001299  | 0.0001299  | 0.0001299  |   0.0 |  0.00
Modify  | 0.28253    | 0.28253    | 0.28253    |   0.0 |  0.11
Other   |            | 0.03375    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4146.00 ave        4146 max        4146 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:      215750.0 ave      215750 max      215750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215750
Ave neighs/atom = 53.937500
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   -13205.572   -13205.572   -13335.517   -13335.517    251.38674    251.38674    67985.005    67985.005   -263.41969   -263.41969 
    4000   -13212.326   -13212.326    -13339.68    -13339.68    246.37501    246.37501    67922.808    67922.808    126.28454    126.28454 
Loop time of 266.969 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.324 ns/day, 74.158 hours/ns, 3.746 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    | 266.62     | 266.62     | 266.62     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036076   | 0.036076   | 0.036076   |   0.0 |  0.01
Output  | 0.00012911 | 0.00012911 | 0.00012911 |   0.0 |  0.00
Modify  | 0.27979    | 0.27979    | 0.27979    |   0.0 |  0.10
Other   |            | 0.03305    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4134.00 ave        4134 max        4134 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:      215716.0 ave      215716 max      215716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215716
Ave neighs/atom = 53.929000
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   -13212.326   -13212.326    -13339.68    -13339.68    246.37501    246.37501    67922.808    67922.808    126.28454    126.28454 
    5000   -13209.529   -13209.529   -13336.459   -13336.459    245.55455    245.55455    67945.136    67945.136    342.91714    342.91714 
Loop time of 267.188 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.323 ns/day, 74.219 hours/ns, 3.743 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    | 266.84     | 266.84     | 266.84     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036538   | 0.036538   | 0.036538   |   0.0 |  0.01
Output  | 9.5373e-05 | 9.5373e-05 | 9.5373e-05 |   0.0 |  0.00
Modify  | 0.28088    | 0.28088    | 0.28088    |   0.0 |  0.11
Other   |            | 0.03236    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4168.00 ave        4168 max        4168 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:      215744.0 ave      215744 max      215744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215744
Ave neighs/atom = 53.936000
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 = 254.436827805585, Press = 60.8876197949384
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   -13209.529   -13209.529   -13336.459   -13336.459    245.55455    245.55455    67945.136    67945.136    342.91714    342.91714 
    6000   -13209.306   -13209.306   -13341.548   -13341.548    255.83173    255.83173    67948.264    67948.264   -260.44277   -260.44277 
Loop time of 268.585 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.322 ns/day, 74.607 hours/ns, 3.723 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    | 268.22     | 268.22     | 268.22     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037058   | 0.037058   | 0.037058   |   0.0 |  0.01
Output  | 9.0626e-05 | 9.0626e-05 | 9.0626e-05 |   0.0 |  0.00
Modify  | 0.29439    | 0.29439    | 0.29439    |   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:        4127.00 ave        4127 max        4127 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:      215742.0 ave      215742 max      215742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215742
Ave neighs/atom = 53.935500
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 = 252.848034492708, Press = 5.93073941563671
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 
    6000   -13209.306   -13209.306   -13341.548   -13341.548    255.83173    255.83173    67948.264    67948.264   -260.44277   -260.44277 
    7000   -13209.898   -13209.898    -13339.49    -13339.49    250.70526    250.70526    67931.075    67931.075    165.06229    165.06229 
Loop time of 267.156 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.323 ns/day, 74.210 hours/ns, 3.743 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    | 266.79     | 266.79     | 266.79     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036806   | 0.036806   | 0.036806   |   0.0 |  0.01
Output  | 9.8444e-05 | 9.8444e-05 | 9.8444e-05 |   0.0 |  0.00
Modify  | 0.29268    | 0.29268    | 0.29268    |   0.0 |  0.11
Other   |            | 0.03472    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4143.00 ave        4143 max        4143 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:      215772.0 ave      215772 max      215772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215772
Ave neighs/atom = 53.943000
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 = 253.189743965777, Press = 7.35986614253262
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   -13209.898   -13209.898    -13339.49    -13339.49    250.70526    250.70526    67931.075    67931.075    165.06229    165.06229 
    8000   -13209.988   -13209.988   -13340.651   -13340.651    252.77648    252.77648    68059.589    68059.589   -1870.8606   -1870.8606 
Loop time of 267.364 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.323 ns/day, 74.268 hours/ns, 3.740 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    | 267        | 267        | 267        |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036737   | 0.036737   | 0.036737   |   0.0 |  0.01
Output  | 9.8446e-05 | 9.8446e-05 | 9.8446e-05 |   0.0 |  0.00
Modify  | 0.29184    | 0.29184    | 0.29184    |   0.0 |  0.11
Other   |            | 0.03398    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4156.00 ave        4156 max        4156 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:      215732.0 ave      215732 max      215732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215732
Ave neighs/atom = 53.933000
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 = 253.04143443208, Press = 5.92568356999621
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   -13209.988   -13209.988   -13340.651   -13340.651    252.77648    252.77648    68059.589    68059.589   -1870.8606   -1870.8606 
    9000   -13210.818   -13210.818    -13340.56    -13340.56    250.99315    250.99315    67973.201    67973.201   -575.54842   -575.54842 
Loop time of 266.922 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.324 ns/day, 74.145 hours/ns, 3.746 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    | 266.56     | 266.56     | 266.56     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03592    | 0.03592    | 0.03592    |   0.0 |  0.01
Output  | 9.8657e-05 | 9.8657e-05 | 9.8657e-05 |   0.0 |  0.00
Modify  | 0.28967    | 0.28967    | 0.28967    |   0.0 |  0.11
Other   |            | 0.03282    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4074.00 ave        4074 max        4074 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:      215758.0 ave      215758 max      215758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215758
Ave neighs/atom = 53.939500
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 = 253.048810576335, Press = -3.95426938145886
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   -13210.818   -13210.818    -13340.56    -13340.56    250.99315    250.99315    67973.201    67973.201   -575.54842   -575.54842 
   10000   -13210.388   -13210.388   -13337.632   -13337.632    246.16316    246.16316    67930.217    67930.217    622.22834    622.22834 
Loop time of 267.08 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.323 ns/day, 74.189 hours/ns, 3.744 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    | 266.72     | 266.72     | 266.72     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036265   | 0.036265   | 0.036265   |   0.0 |  0.01
Output  | 0.00010531 | 0.00010531 | 0.00010531 |   0.0 |  0.00
Modify  | 0.29161    | 0.29161    | 0.29161    |   0.0 |  0.11
Other   |            | 0.03379    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4095.00 ave        4095 max        4095 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:      215740.0 ave      215740 max      215740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215740
Ave neighs/atom = 53.935000
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 = 252.580155126366, Press = -1.02885528599413
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   -13210.388   -13210.388   -13337.632   -13337.632    246.16316    246.16316    67930.217    67930.217    622.22834    622.22834 
   11000   -13211.089   -13211.089   -13341.639   -13341.639     252.5577     252.5577    67887.527    67887.527    696.79958    696.79958 
Loop time of 267.111 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.323 ns/day, 74.198 hours/ns, 3.744 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    | 266.75     | 266.75     | 266.75     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036189   | 0.036189   | 0.036189   |   0.0 |  0.01
Output  | 9.7773e-05 | 9.7773e-05 | 9.7773e-05 |   0.0 |  0.00
Modify  | 0.28921    | 0.28921    | 0.28921    |   0.0 |  0.11
Other   |            | 0.03262    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4127.00 ave        4127 max        4127 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:      215726.0 ave      215726 max      215726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215726
Ave neighs/atom = 53.931500
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 = 252.724242050059, Press = 3.04175923830838
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   -13211.089   -13211.089   -13341.639   -13341.639     252.5577     252.5577    67887.527    67887.527    696.79958    696.79958 
   12000   -13210.699   -13210.699    -13339.97    -13339.97     250.0833     250.0833    67927.824    67927.824    290.99692    290.99692 
Loop time of 266.621 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.324 ns/day, 74.061 hours/ns, 3.751 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    | 266.27     | 266.27     | 266.27     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035719   | 0.035719   | 0.035719   |   0.0 |  0.01
Output  | 9.5424e-05 | 9.5424e-05 | 9.5424e-05 |   0.0 |  0.00
Modify  | 0.28794    | 0.28794    | 0.28794    |   0.0 |  0.11
Other   |            | 0.0318     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4091.00 ave        4091 max        4091 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:      215756.0 ave      215756 max      215756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215756
Ave neighs/atom = 53.939000
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 = 252.932280826874, Press = 1.7347700559517
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   -13210.699   -13210.699    -13339.97    -13339.97     250.0833     250.0833    67927.824    67927.824    290.99692    290.99692 
   13000   -13209.186   -13209.186   -13339.821   -13339.821     252.7216     252.7216    67980.782    67980.782    -500.3803    -500.3803 
Loop time of 266.528 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.324 ns/day, 74.036 hours/ns, 3.752 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    | 266.17     | 266.17     | 266.17     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036124   | 0.036124   | 0.036124   |   0.0 |  0.01
Output  | 9.8087e-05 | 9.8087e-05 | 9.8087e-05 |   0.0 |  0.00
Modify  | 0.28899    | 0.28899    | 0.28899    |   0.0 |  0.11
Other   |            | 0.03238    |            |       |  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:      215748.0 ave      215748 max      215748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215748
Ave neighs/atom = 53.937000
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 = 253.015452174287, Press = 1.6305401313813
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   -13209.186   -13209.186   -13339.821   -13339.821     252.7216     252.7216    67980.782    67980.782    -500.3803    -500.3803 
   14000   -13212.558   -13212.558   -13341.558   -13341.558    249.55911    249.55911    67976.508    67976.508   -715.50568   -715.50568 
Loop time of 267.482 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.323 ns/day, 74.301 hours/ns, 3.739 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    | 267.12     | 267.12     | 267.12     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036135   | 0.036135   | 0.036135   |   0.0 |  0.01
Output  | 0.00010719 | 0.00010719 | 0.00010719 |   0.0 |  0.00
Modify  | 0.29135    | 0.29135    | 0.29135    |   0.0 |  0.11
Other   |            | 0.03323    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4099.00 ave        4099 max        4099 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:      215696.0 ave      215696 max      215696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215696
Ave neighs/atom = 53.924000
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 = 252.883743174688, Press = 0.0983896921701595
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   -13212.558   -13212.558   -13341.558   -13341.558    249.55911    249.55911    67976.508    67976.508   -715.50568   -715.50568 
   15000   -13206.354   -13206.354   -13337.043   -13337.043    252.82572    252.82572    67990.157    67990.157   -146.45172   -146.45172 
Loop time of 267.222 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.323 ns/day, 74.228 hours/ns, 3.742 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    | 266.86     | 266.86     | 266.86     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035821   | 0.035821   | 0.035821   |   0.0 |  0.01
Output  | 0.00010608 | 0.00010608 | 0.00010608 |   0.0 |  0.00
Modify  | 0.28952    | 0.28952    | 0.28952    |   0.0 |  0.11
Other   |            | 0.0328     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4086.00 ave        4086 max        4086 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:      215738.0 ave      215738 max      215738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215738
Ave neighs/atom = 53.934500
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 = 252.896483345601, Press = -2.63057029430945
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   -13206.354   -13206.354   -13337.043   -13337.043    252.82572    252.82572    67990.157    67990.157   -146.45172   -146.45172 
   16000   -13210.696   -13210.696   -13342.222   -13342.222    254.44526    254.44526    67880.264    67880.264     690.4703     690.4703 
Loop time of 266.449 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.324 ns/day, 74.013 hours/ns, 3.753 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    | 266.09     | 266.09     | 266.09     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035973   | 0.035973   | 0.035973   |   0.0 |  0.01
Output  | 9.7245e-05 | 9.7245e-05 | 9.7245e-05 |   0.0 |  0.00
Modify  | 0.28916    | 0.28916    | 0.28916    |   0.0 |  0.11
Other   |            | 0.03292    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4079.00 ave        4079 max        4079 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:      215752.0 ave      215752 max      215752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215752
Ave neighs/atom = 53.938000
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 = 253.03793563057, Press = -0.962179315360106
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   -13210.696   -13210.696   -13342.222   -13342.222    254.44526    254.44526    67880.264    67880.264     690.4703     690.4703 
   17000   -13204.741   -13204.741   -13339.445   -13339.445    260.59352    260.59352    67914.034    67914.034    657.30435    657.30435 
Loop time of 266.895 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.324 ns/day, 74.137 hours/ns, 3.747 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    | 266.53     | 266.53     | 266.53     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036376   | 0.036376   | 0.036376   |   0.0 |  0.01
Output  | 9.8075e-05 | 9.8075e-05 | 9.8075e-05 |   0.0 |  0.00
Modify  | 0.29108    | 0.29108    | 0.29108    |   0.0 |  0.11
Other   |            | 0.03336    |            |       |  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:      215734.0 ave      215734 max      215734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215734
Ave neighs/atom = 53.933500
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 = 253.123926719394, Press = 0.463037592395978
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   -13204.741   -13204.741   -13339.445   -13339.445    260.59352    260.59352    67914.034    67914.034    657.30435    657.30435 
   18000   -13210.435   -13210.435   -13342.505   -13342.505    255.49814    255.49814    67859.179    67859.179    1054.9412    1054.9412 
Loop time of 265.524 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.325 ns/day, 73.757 hours/ns, 3.766 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    | 265.17     | 265.17     | 265.17     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036057   | 0.036057   | 0.036057   |   0.0 |  0.01
Output  | 9.5422e-05 | 9.5422e-05 | 9.5422e-05 |   0.0 |  0.00
Modify  | 0.28631    | 0.28631    | 0.28631    |   0.0 |  0.11
Other   |            | 0.03199    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      215762.0 ave      215762 max      215762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215762
Ave neighs/atom = 53.940500
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 = 253.154327788732, Press = 1.61754785555653
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 
   18000   -13210.435   -13210.435   -13342.505   -13342.505    255.49814    255.49814    67859.179    67859.179    1054.9412    1054.9412 
   19000   -13207.195   -13207.195   -13341.378   -13341.378    259.58503    259.58503    67945.002    67945.002    36.294345    36.294345 
Loop time of 265.217 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.326 ns/day, 73.671 hours/ns, 3.770 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    | 264.86     | 264.86     | 264.86     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035895   | 0.035895   | 0.035895   |   0.0 |  0.01
Output  | 9.645e-05  | 9.645e-05  | 9.645e-05  |   0.0 |  0.00
Modify  | 0.28586    | 0.28586    | 0.28586    |   0.0 |  0.11
Other   |            | 0.0316     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4108.00 ave        4108 max        4108 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:      215796.0 ave      215796 max      215796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215796
Ave neighs/atom = 53.949000
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 = 253.12414364446, Press = 2.20079946668216
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 
   19000   -13207.195   -13207.195   -13341.378   -13341.378    259.58503    259.58503    67945.002    67945.002    36.294345    36.294345 
   20000   -13212.872   -13212.872    -13340.44    -13340.44    246.78729    246.78729    67954.302    67954.302   -201.52984   -201.52984 
Loop time of 265.308 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.326 ns/day, 73.697 hours/ns, 3.769 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    | 264.95     | 264.95     | 264.95     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035512   | 0.035512   | 0.035512   |   0.0 |  0.01
Output  | 9.6148e-05 | 9.6148e-05 | 9.6148e-05 |   0.0 |  0.00
Modify  | 0.28772    | 0.28772    | 0.28772    |   0.0 |  0.11
Other   |            | 0.03254    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4063.00 ave        4063 max        4063 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:      215742.0 ave      215742 max      215742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215742
Ave neighs/atom = 53.935500
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 = 253.027862328691, Press = 0.352927726083402
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 
   20000   -13212.872   -13212.872    -13340.44    -13340.44    246.78729    246.78729    67954.302    67954.302   -201.52984   -201.52984 
   21000   -13210.006   -13210.006   -13340.572   -13340.572    252.58873    252.58873    67911.547    67911.547    335.63098    335.63098 
Loop time of 267.801 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.323 ns/day, 74.389 hours/ns, 3.734 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    | 267.44     | 267.44     | 267.44     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03596    | 0.03596    | 0.03596    |   0.0 |  0.01
Output  | 9.878e-05  | 9.878e-05  | 9.878e-05  |   0.0 |  0.00
Modify  | 0.28889    | 0.28889    | 0.28889    |   0.0 |  0.11
Other   |            | 0.03225    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4090.00 ave        4090 max        4090 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:      215744.0 ave      215744 max      215744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215744
Ave neighs/atom = 53.936000
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 = 253.019498400808, Press = -1.12300517956611
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 
   21000   -13210.006   -13210.006   -13340.572   -13340.572    252.58873    252.58873    67911.547    67911.547    335.63098    335.63098 
   22000   -13209.629   -13209.629   -13340.148   -13340.148    252.49855    252.49855    67873.312    67873.312     1243.029     1243.029 
Loop time of 269.547 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.321 ns/day, 74.874 hours/ns, 3.710 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    | 269.19     | 269.19     | 269.19     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036345   | 0.036345   | 0.036345   |   0.0 |  0.01
Output  | 9.5917e-05 | 9.5917e-05 | 9.5917e-05 |   0.0 |  0.00
Modify  | 0.29114    | 0.29114    | 0.29114    |   0.0 |  0.11
Other   |            | 0.0326     |            |       |  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:      215744.0 ave      215744 max      215744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215744
Ave neighs/atom = 53.936000
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 = 252.965240572277, Press = 1.45541272124719
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 
   22000   -13209.629   -13209.629   -13340.148   -13340.148    252.49855    252.49855    67873.312    67873.312     1243.029     1243.029 
   23000   -13211.811   -13211.811   -13343.368   -13343.368    254.50576    254.50576    67941.388    67941.388   -500.11398   -500.11398 
Loop time of 270.443 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.319 ns/day, 75.123 hours/ns, 3.698 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    | 270.08     | 270.08     | 270.08     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036729   | 0.036729   | 0.036729   |   0.0 |  0.01
Output  | 0.00010917 | 0.00010917 | 0.00010917 |   0.0 |  0.00
Modify  | 0.29358    | 0.29358    | 0.29358    |   0.0 |  0.11
Other   |            | 0.03314    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4134.00 ave        4134 max        4134 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:      215770.0 ave      215770 max      215770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215770
Ave neighs/atom = 53.942500
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 = 252.972376878768, Press = 1.52153899745354
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 
   23000   -13211.811   -13211.811   -13343.368   -13343.368    254.50576    254.50576    67941.388    67941.388   -500.11398   -500.11398 
   24000   -13209.497   -13209.497   -13338.527   -13338.527    249.61705    249.61705    67973.261    67973.261   -216.00398   -216.00398 
Loop time of 265.22 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.326 ns/day, 73.672 hours/ns, 3.770 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    | 264.86     | 264.86     | 264.86     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03582    | 0.03582    | 0.03582    |   0.0 |  0.01
Output  | 9.3495e-05 | 9.3495e-05 | 9.3495e-05 |   0.0 |  0.00
Modify  | 0.28828    | 0.28828    | 0.28828    |   0.0 |  0.11
Other   |            | 0.0327     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4106.00 ave        4106 max        4106 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:      215720.0 ave      215720 max      215720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215720
Ave neighs/atom = 53.930000
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 = 252.979948898445, Press = 0.934665076540705
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 
   24000   -13209.497   -13209.497   -13338.527   -13338.527    249.61705    249.61705    67973.261    67973.261   -216.00398   -216.00398 
   25000   -13210.785   -13210.785    -13340.64    -13340.64     251.2126     251.2126    68006.313    68006.313   -934.54334   -934.54334 
Loop time of 264.424 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.327 ns/day, 73.451 hours/ns, 3.782 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    | 264.07     | 264.07     | 264.07     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036041   | 0.036041   | 0.036041   |   0.0 |  0.01
Output  | 0.00010016 | 0.00010016 | 0.00010016 |   0.0 |  0.00
Modify  | 0.28685    | 0.28685    | 0.28685    |   0.0 |  0.11
Other   |            | 0.03243    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4138.00 ave        4138 max        4138 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:      215744.0 ave      215744 max      215744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215744
Ave neighs/atom = 53.936000
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 = 252.878129837672, Press = -0.424800355342859
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 
   25000   -13210.785   -13210.785    -13340.64    -13340.64     251.2126     251.2126    68006.313    68006.313   -934.54334   -934.54334 
   26000   -13210.337   -13210.337   -13340.563   -13340.563    251.93076    251.93076    67878.944    67878.944     1144.835     1144.835 
Loop time of 265.238 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.326 ns/day, 73.677 hours/ns, 3.770 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    | 264.88     | 264.88     | 264.88     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03544    | 0.03544    | 0.03544    |   0.0 |  0.01
Output  | 9.9701e-05 | 9.9701e-05 | 9.9701e-05 |   0.0 |  0.00
Modify  | 0.28695    | 0.28695    | 0.28695    |   0.0 |  0.11
Other   |            | 0.03257    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4112.00 ave        4112 max        4112 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:      215738.0 ave      215738 max      215738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215738
Ave neighs/atom = 53.934500
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 = 252.904473766169, Press = -1.3410184054178
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 
   26000   -13210.337   -13210.337   -13340.563   -13340.563    251.93076    251.93076    67878.944    67878.944     1144.835     1144.835 
   27000   -13203.701   -13203.701   -13337.218   -13337.218    258.29715    258.29715    67901.586    67901.586     1191.429     1191.429 
Loop time of 264.302 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.327 ns/day, 73.417 hours/ns, 3.784 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    | 263.95     | 263.95     | 263.95     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035813   | 0.035813   | 0.035813   |   0.0 |  0.01
Output  | 0.00010137 | 0.00010137 | 0.00010137 |   0.0 |  0.00
Modify  | 0.28621    | 0.28621    | 0.28621    |   0.0 |  0.11
Other   |            | 0.03249    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4142.00 ave        4142 max        4142 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:      215756.0 ave      215756 max      215756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215756
Ave neighs/atom = 53.939000
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 = 252.946272079183, Press = 0.376522360010459
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 
   27000   -13203.701   -13203.701   -13337.218   -13337.218    258.29715    258.29715    67901.586    67901.586     1191.429     1191.429 
   28000   -13210.138   -13210.138   -13342.552   -13342.552    256.16495    256.16495    67959.663    67959.663   -447.23279   -447.23279 
Loop time of 265.587 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.325 ns/day, 73.774 hours/ns, 3.765 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    | 265.23     | 265.23     | 265.23     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035866   | 0.035866   | 0.035866   |   0.0 |  0.01
Output  | 0.00011428 | 0.00011428 | 0.00011428 |   0.0 |  0.00
Modify  | 0.28839    | 0.28839    | 0.28839    |   0.0 |  0.11
Other   |            | 0.033      |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4124.00 ave        4124 max        4124 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:      215762.0 ave      215762 max      215762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215762
Ave neighs/atom = 53.940500
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
67942.7509054701

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0