# 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 3.5090000331401834*${_u_distance}
variable latticeconst_converted equal 3.5090000331401834*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.50900003314018
Lattice spacing in x,y,z = 3.5090000 3.5090000 3.5090000
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 (35.090000 35.090000 35.090000)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.090000 35.090000 35.090000)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 6.941*${_u_mass}
variable mass_converted equal 6.941*1

kim_interactions Li

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

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


mass          1 ${mass_converted}
mass          1 6.941

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43206.6024531732    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43206.6024531732/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43206.6024531732/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43206.6024531732/(1*1*${_u_distance})
variable      V0_metal equal 43206.6024531732/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43206.6024531732*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43206.6024531732 Angstroms^3

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

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_971738391444_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -3234.5883   -3234.5883        -3300        -3300       253.15       253.15    43206.602    43206.602    1617.0499    1617.0499 
    1000   -3222.8213   -3222.8213   -3288.6462   -3288.6462    254.74904    254.74904    47043.203    47043.203    149.93702    149.93702 
Loop time of 92.4253 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.935 ns/day, 25.674 hours/ns, 10.820 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    | 91.451     | 91.451     | 91.451     |   0.0 | 98.95
Neigh   | 0.4766     | 0.4766     | 0.4766     |   0.0 |  0.52
Comm    | 0.090764   | 0.090764   | 0.090764   |   0.0 |  0.10
Output  | 0.00020148 | 0.00020148 | 0.00020148 |   0.0 |  0.00
Modify  | 0.35104    | 0.35104    | 0.35104    |   0.0 |  0.38
Other   |            | 0.0552     |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3278.00 ave        3278 max        3278 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:      119654.0 ave      119654 max      119654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119654
Ave neighs/atom = 59.827000
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -3222.8213   -3222.8213   -3288.6462   -3288.6462    254.74904    254.74904    47043.203    47043.203    149.93702    149.93702 
    2000   -3223.9199   -3223.9199   -3287.0173   -3287.0173    244.19322    244.19322    47180.094    47180.094   -143.17912   -143.17912 
Loop time of 92.6948 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.932 ns/day, 25.749 hours/ns, 10.788 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    | 91.768     | 91.768     | 91.768     |   0.0 | 99.00
Neigh   | 0.43024    | 0.43024    | 0.43024    |   0.0 |  0.46
Comm    | 0.090639   | 0.090639   | 0.090639   |   0.0 |  0.10
Output  | 0.00018868 | 0.00018868 | 0.00018868 |   0.0 |  0.00
Modify  | 0.35041    | 0.35041    | 0.35041    |   0.0 |  0.38
Other   |            | 0.0558     |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3297.00 ave        3297 max        3297 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:      119606.0 ave      119606 max      119606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119606
Ave neighs/atom = 59.803000
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -3223.9199   -3223.9199   -3287.0173   -3287.0173    244.19322    244.19322    47180.094    47180.094   -143.17912   -143.17912 
    3000   -3219.9491   -3219.9491   -3286.0129   -3286.0129      255.674      255.674    47143.195    47143.195   -70.368364   -70.368364 
Loop time of 94.8715 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.911 ns/day, 26.353 hours/ns, 10.541 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    | 93.901     | 93.901     | 93.901     |   0.0 | 98.98
Neigh   | 0.45801    | 0.45801    | 0.45801    |   0.0 |  0.48
Comm    | 0.092604   | 0.092604   | 0.092604   |   0.0 |  0.10
Output  | 0.00028353 | 0.00028353 | 0.00028353 |   0.0 |  0.00
Modify  | 0.36207    | 0.36207    | 0.36207    |   0.0 |  0.38
Other   |            | 0.05711    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3295.00 ave        3295 max        3295 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:      119648.0 ave      119648 max      119648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119648
Ave neighs/atom = 59.824000
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -3219.9491   -3219.9491   -3286.0129   -3286.0129      255.674      255.674    47143.195    47143.195   -70.368364   -70.368364 
    4000   -3225.9196   -3225.9196   -3290.4066   -3290.4066    249.57134    249.57134    47118.985    47118.985   -27.885893   -27.885893 
Loop time of 96.7924 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.893 ns/day, 26.887 hours/ns, 10.331 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    | 95.822     | 95.822     | 95.822     |   0.0 | 99.00
Neigh   | 0.44927    | 0.44927    | 0.44927    |   0.0 |  0.46
Comm    | 0.093141   | 0.093141   | 0.093141   |   0.0 |  0.10
Output  | 0.00018578 | 0.00018578 | 0.00018578 |   0.0 |  0.00
Modify  | 0.37127    | 0.37127    | 0.37127    |   0.0 |  0.38
Other   |            | 0.05684    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3309.00 ave        3309 max        3309 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:      119916.0 ave      119916 max      119916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119916
Ave neighs/atom = 59.958000
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -3225.9196   -3225.9196   -3290.4066   -3290.4066    249.57134    249.57134    47118.985    47118.985   -27.885893   -27.885893 
    5000   -3228.2151   -3228.2151   -3292.6334   -3292.6334    249.30554    249.30554    47182.845    47182.845   -154.08904   -154.08904 
Loop time of 95.5843 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.904 ns/day, 26.551 hours/ns, 10.462 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    | 94.641     | 94.641     | 94.641     |   0.0 | 99.01
Neigh   | 0.43136    | 0.43136    | 0.43136    |   0.0 |  0.45
Comm    | 0.092605   | 0.092605   | 0.092605   |   0.0 |  0.10
Output  | 0.00015211 | 0.00015211 | 0.00015211 |   0.0 |  0.00
Modify  | 0.36272    | 0.36272    | 0.36272    |   0.0 |  0.38
Other   |            | 0.0568     |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3314.00 ave        3314 max        3314 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:      119734.0 ave      119734 max      119734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119734
Ave neighs/atom = 59.867000
Neighbor list builds = 20
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 = 246.251511464279, Press = -153.418978262809
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -3228.2151   -3228.2151   -3292.6334   -3292.6334    249.30554    249.30554    47182.845    47182.845   -154.08904   -154.08904 
    6000   -3229.1008   -3229.1008   -3293.0129   -3293.0129    247.34623    247.34623    47133.827    47133.827    111.96272    111.96272 
Loop time of 96.9271 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.891 ns/day, 26.924 hours/ns, 10.317 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    | 95.944     | 95.944     | 95.944     |   0.0 | 98.99
Neigh   | 0.44929    | 0.44929    | 0.44929    |   0.0 |  0.46
Comm    | 0.093602   | 0.093602   | 0.093602   |   0.0 |  0.10
Output  | 0.00019043 | 0.00019043 | 0.00019043 |   0.0 |  0.00
Modify  | 0.38286    | 0.38286    | 0.38286    |   0.0 |  0.39
Other   |            | 0.05694    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3341.00 ave        3341 max        3341 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:      119384.0 ave      119384 max      119384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119384
Ave neighs/atom = 59.692000
Neighbor list builds = 21
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 = 251.388444898232, Press = -1.22056923017214
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -3229.1008   -3229.1008   -3293.0129   -3293.0129    247.34623    247.34623    47133.827    47133.827    111.96272    111.96272 
    7000   -3227.2709   -3227.2709    -3292.468    -3292.468     252.3197     252.3197    47115.921    47115.921    73.545933    73.545933 
Loop time of 97.1077 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.890 ns/day, 26.974 hours/ns, 10.298 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    | 96.113     | 96.113     | 96.113     |   0.0 | 98.98
Neigh   | 0.456      | 0.456      | 0.456      |   0.0 |  0.47
Comm    | 0.094383   | 0.094383   | 0.094383   |   0.0 |  0.10
Output  | 0.00019479 | 0.00019479 | 0.00019479 |   0.0 |  0.00
Modify  | 0.3867     | 0.3867     | 0.3867     |   0.0 |  0.40
Other   |            | 0.05721    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3344.00 ave        3344 max        3344 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:      119534.0 ave      119534 max      119534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119534
Ave neighs/atom = 59.767000
Neighbor list builds = 21
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 = 252.315886382932, Press = -0.322246136062508
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -3227.2709   -3227.2709    -3292.468    -3292.468     252.3197     252.3197    47115.921    47115.921    73.545933    73.545933 
    8000   -3226.8202   -3226.8202   -3292.5642   -3292.5642    254.43624    254.43624    47186.751    47186.751   -43.136787   -43.136787 
Loop time of 98.6005 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.876 ns/day, 27.389 hours/ns, 10.142 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    | 97.608     | 97.608     | 97.608     |   0.0 | 98.99
Neigh   | 0.44967    | 0.44967    | 0.44967    |   0.0 |  0.46
Comm    | 0.094631   | 0.094631   | 0.094631   |   0.0 |  0.10
Output  | 0.00015502 | 0.00015502 | 0.00015502 |   0.0 |  0.00
Modify  | 0.39026    | 0.39026    | 0.39026    |   0.0 |  0.40
Other   |            | 0.0575     |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3330.00 ave        3330 max        3330 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:      119588.0 ave      119588 max      119588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119588
Ave neighs/atom = 59.794000
Neighbor list builds = 21
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 = 252.702170018395, Press = -7.8723790566248
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -3226.8202   -3226.8202   -3292.5642   -3292.5642    254.43624    254.43624    47186.751    47186.751   -43.136787   -43.136787 
    9000   -3226.3604   -3226.3604   -3290.9633   -3290.9633    250.01974    250.01974    47108.442    47108.442    35.327274    35.327274 
Loop time of 99.2593 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.870 ns/day, 27.572 hours/ns, 10.075 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    | 98.227     | 98.227     | 98.227     |   0.0 | 98.96
Neigh   | 0.47827    | 0.47827    | 0.47827    |   0.0 |  0.48
Comm    | 0.096383   | 0.096383   | 0.096383   |   0.0 |  0.10
Output  | 0.00015549 | 0.00015549 | 0.00015549 |   0.0 |  0.00
Modify  | 0.39885    | 0.39885    | 0.39885    |   0.0 |  0.40
Other   |            | 0.05819    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3339.00 ave        3339 max        3339 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:      119840.0 ave      119840 max      119840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119840
Ave neighs/atom = 59.920000
Neighbor list builds = 22
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 = 252.741197370255, Press = 3.76121260371078
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -3226.3604   -3226.3604   -3290.9633   -3290.9633    250.01974    250.01974    47108.442    47108.442    35.327274    35.327274 
   10000   -3227.4558   -3227.4558   -3291.1923   -3291.1923    246.66679    246.66679    47368.127    47368.127   -540.43976   -540.43976 
Loop time of 99.0536 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.872 ns/day, 27.515 hours/ns, 10.096 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    | 98.035     | 98.035     | 98.035     |   0.0 | 98.97
Neigh   | 0.4707     | 0.4707     | 0.4707     |   0.0 |  0.48
Comm    | 0.095016   | 0.095016   | 0.095016   |   0.0 |  0.10
Output  | 0.00015788 | 0.00015788 | 0.00015788 |   0.0 |  0.00
Modify  | 0.39372    | 0.39372    | 0.39372    |   0.0 |  0.40
Other   |            | 0.05864    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3355.00 ave        3355 max        3355 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:      119392.0 ave      119392 max      119392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119392
Ave neighs/atom = 59.696000
Neighbor list builds = 22
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 = 252.855397441521, Press = -9.0806533512901
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -3227.4558   -3227.4558   -3291.1923   -3291.1923    246.66679    246.66679    47368.127    47368.127   -540.43976   -540.43976 
   11000   -3227.7384   -3227.7384   -3293.0792   -3293.0792    252.87581    252.87581    46899.883    46899.883    596.67403    596.67403 
Loop time of 95.9941 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.900 ns/day, 26.665 hours/ns, 10.417 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    | 95.017     | 95.017     | 95.017     |   0.0 | 98.98
Neigh   | 0.44746    | 0.44746    | 0.44746    |   0.0 |  0.47
Comm    | 0.093057   | 0.093057   | 0.093057   |   0.0 |  0.10
Output  | 0.000156   | 0.000156   | 0.000156   |   0.0 |  0.00
Modify  | 0.3797     | 0.3797     | 0.3797     |   0.0 |  0.40
Other   |            | 0.05655    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3339.00 ave        3339 max        3339 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:      120478.0 ave      120478 max      120478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120478
Ave neighs/atom = 60.239000
Neighbor list builds = 21
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 = 252.679160472591, Press = -1.13606764936915
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -3227.7384   -3227.7384   -3293.0792   -3293.0792    252.87581    252.87581    46899.883    46899.883    596.67403    596.67403 
   12000   -3225.0344   -3225.0344   -3291.2735   -3291.2735    256.35196    256.35196     47283.38     47283.38   -219.62885   -219.62885 
Loop time of 97.3494 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.888 ns/day, 27.041 hours/ns, 10.272 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    | 96.364     | 96.364     | 96.364     |   0.0 | 98.99
Neigh   | 0.45169    | 0.45169    | 0.45169    |   0.0 |  0.46
Comm    | 0.093043   | 0.093043   | 0.093043   |   0.0 |  0.10
Output  | 0.00019508 | 0.00019508 | 0.00019508 |   0.0 |  0.00
Modify  | 0.38298    | 0.38298    | 0.38298    |   0.0 |  0.39
Other   |            | 0.05754    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3345.00 ave        3345 max        3345 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:      119440.0 ave      119440 max      119440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119440
Ave neighs/atom = 59.720000
Neighbor list builds = 21
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 = 252.45569125591, Press = 0.120138291124761
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -3225.0344   -3225.0344   -3291.2735   -3291.2735    256.35196    256.35196     47283.38     47283.38   -219.62885   -219.62885 
   13000   -3226.1328   -3226.1328   -3290.9351   -3290.9351    250.79129    250.79129    47197.203    47197.203   -65.788677   -65.788677 
Loop time of 97.8725 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.883 ns/day, 27.187 hours/ns, 10.217 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    | 96.91      | 96.91      | 96.91      |   0.0 | 99.02
Neigh   | 0.42295    | 0.42295    | 0.42295    |   0.0 |  0.43
Comm    | 0.094469   | 0.094469   | 0.094469   |   0.0 |  0.10
Output  | 0.0001538  | 0.0001538  | 0.0001538  |   0.0 |  0.00
Modify  | 0.38739    | 0.38739    | 0.38739    |   0.0 |  0.40
Other   |            | 0.0572     |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3333.00 ave        3333 max        3333 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:      119642.0 ave      119642 max      119642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119642
Ave neighs/atom = 59.821000
Neighbor list builds = 20
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 = 252.559895184713, Press = -0.712681176861988
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -3226.1328   -3226.1328   -3290.9351   -3290.9351    250.79129    250.79129    47197.203    47197.203   -65.788677   -65.788677 
   14000    -3228.707    -3228.707   -3292.4983   -3292.4983     246.8787     246.8787    47089.515    47089.515    41.312184    41.312184 
Loop time of 99.7655 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.866 ns/day, 27.713 hours/ns, 10.024 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.783     | 98.783     | 98.783     |   0.0 | 99.02
Neigh   | 0.43148    | 0.43148    | 0.43148    |   0.0 |  0.43
Comm    | 0.094848   | 0.094848   | 0.094848   |   0.0 |  0.10
Output  | 0.00015442 | 0.00015442 | 0.00015442 |   0.0 |  0.00
Modify  | 0.39781    | 0.39781    | 0.39781    |   0.0 |  0.40
Other   |            | 0.05802    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3352.00 ave        3352 max        3352 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:      119618.0 ave      119618 max      119618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119618
Ave neighs/atom = 59.809000
Neighbor list builds = 20
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 = 252.490566398972, Press = -1.00929100260349
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -3228.707    -3228.707   -3292.4983   -3292.4983     246.8787     246.8787    47089.515    47089.515    41.312184    41.312184 
   15000    -3228.154    -3228.154   -3293.0425   -3293.0425    251.12519    251.12519    47165.667    47165.667   -145.32617   -145.32617 
Loop time of 99.5693 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.868 ns/day, 27.658 hours/ns, 10.043 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    | 98.59      | 98.59      | 98.59      |   0.0 | 99.02
Neigh   | 0.43469    | 0.43469    | 0.43469    |   0.0 |  0.44
Comm    | 0.094325   | 0.094325   | 0.094325   |   0.0 |  0.09
Output  | 0.00015486 | 0.00015486 | 0.00015486 |   0.0 |  0.00
Modify  | 0.39293    | 0.39293    | 0.39293    |   0.0 |  0.39
Other   |            | 0.05744    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3303.00 ave        3303 max        3303 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:      119812.0 ave      119812 max      119812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119812
Ave neighs/atom = 59.906000
Neighbor list builds = 20
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 = 252.567784917718, Press = -0.214131081582349
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -3228.154    -3228.154   -3293.0425   -3293.0425    251.12519    251.12519    47165.667    47165.667   -145.32617   -145.32617 
   16000   -3226.1221   -3226.1221   -3291.4251   -3291.4251     252.7294     252.7294    47211.657    47211.657   -38.902418   -38.902418 
Loop time of 98.6906 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.875 ns/day, 27.414 hours/ns, 10.133 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    | 97.705     | 97.705     | 97.705     |   0.0 | 99.00
Neigh   | 0.4448     | 0.4448     | 0.4448     |   0.0 |  0.45
Comm    | 0.094503   | 0.094503   | 0.094503   |   0.0 |  0.10
Output  | 0.00019634 | 0.00019634 | 0.00019634 |   0.0 |  0.00
Modify  | 0.38894    | 0.38894    | 0.38894    |   0.0 |  0.39
Other   |            | 0.05726    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3341.00 ave        3341 max        3341 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:      119480.0 ave      119480 max      119480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119480
Ave neighs/atom = 59.740000
Neighbor list builds = 21
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 = 252.679404606097, Press = -3.36273201131441
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -3226.1221   -3226.1221   -3291.4251   -3291.4251     252.7294     252.7294    47211.657    47211.657   -38.902418   -38.902418 
   17000   -3227.6245   -3227.6245     -3291.18     -3291.18    245.96622    245.96622    47051.692    47051.692    130.56025    130.56025 
Loop time of 97.6028 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.885 ns/day, 27.112 hours/ns, 10.246 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    | 96.597     | 96.597     | 96.597     |   0.0 | 98.97
Neigh   | 0.46796    | 0.46796    | 0.46796    |   0.0 |  0.48
Comm    | 0.095127   | 0.095127   | 0.095127   |   0.0 |  0.10
Output  | 0.00015254 | 0.00015254 | 0.00015254 |   0.0 |  0.00
Modify  | 0.38551    | 0.38551    | 0.38551    |   0.0 |  0.39
Other   |            | 0.05685    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3348.00 ave        3348 max        3348 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:      120044.0 ave      120044 max      120044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120044
Ave neighs/atom = 60.022000
Neighbor list builds = 22
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 = 252.880096917063, Press = 2.55306216357994
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -3227.6245   -3227.6245     -3291.18     -3291.18    245.96622    245.96622    47051.692    47051.692    130.56025    130.56025 
   18000   -3227.9608   -3227.9608   -3291.5529   -3291.5529    246.10813    246.10813    47238.613    47238.613   -168.97739   -168.97739 
Loop time of 98.3392 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.879 ns/day, 27.316 hours/ns, 10.169 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    | 97.374     | 97.374     | 97.374     |   0.0 | 99.02
Neigh   | 0.42356    | 0.42356    | 0.42356    |   0.0 |  0.43
Comm    | 0.094485   | 0.094485   | 0.094485   |   0.0 |  0.10
Output  | 0.00015504 | 0.00015504 | 0.00015504 |   0.0 |  0.00
Modify  | 0.38962    | 0.38962    | 0.38962    |   0.0 |  0.40
Other   |            | 0.0577     |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3315.00 ave        3315 max        3315 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:      119296.0 ave      119296 max      119296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119296
Ave neighs/atom = 59.648000
Neighbor list builds = 20
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 = 252.935214101911, Press = -2.46927258579648
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -3227.9608   -3227.9608   -3291.5529   -3291.5529    246.10813    246.10813    47238.613    47238.613   -168.97739   -168.97739 
   19000   -3225.9928   -3225.9928   -3290.5535   -3290.5535    249.85636    249.85636    47026.622    47026.622    264.72769    264.72769 
Loop time of 97.4834 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.886 ns/day, 27.079 hours/ns, 10.258 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    | 96.518     | 96.518     | 96.518     |   0.0 | 99.01
Neigh   | 0.42545    | 0.42545    | 0.42545    |   0.0 |  0.44
Comm    | 0.093418   | 0.093418   | 0.093418   |   0.0 |  0.10
Output  | 0.00015536 | 0.00015536 | 0.00015536 |   0.0 |  0.00
Modify  | 0.38828    | 0.38828    | 0.38828    |   0.0 |  0.40
Other   |            | 0.0577     |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3338.00 ave        3338 max        3338 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:      120180.0 ave      120180 max      120180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120180
Ave neighs/atom = 60.090000
Neighbor list builds = 20
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 = 252.899123667607, Press = 1.00514300242394
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -3225.9928   -3225.9928   -3290.5535   -3290.5535    249.85636    249.85636    47026.622    47026.622    264.72769    264.72769 
   20000   -3226.3193   -3226.3193   -3291.0719   -3291.0719    250.59943    250.59943    47414.229    47414.229   -540.59888   -540.59888 
Loop time of 98.1831 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.880 ns/day, 27.273 hours/ns, 10.185 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    | 97.189     | 97.189     | 97.189     |   0.0 | 98.99
Neigh   | 0.45175    | 0.45175    | 0.45175    |   0.0 |  0.46
Comm    | 0.094663   | 0.094663   | 0.094663   |   0.0 |  0.10
Output  | 0.00015622 | 0.00015622 | 0.00015622 |   0.0 |  0.00
Modify  | 0.39022    | 0.39022    | 0.39022    |   0.0 |  0.40
Other   |            | 0.05767    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3329.00 ave        3329 max        3329 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:      119112.0 ave      119112 max      119112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119112
Ave neighs/atom = 59.556000
Neighbor list builds = 21
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
47151.1121087446

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0