# 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 4.049985826015473*${_u_distance}
variable latticeconst_converted equal 4.049985826015473*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04998582601547
Lattice spacing in x,y,z = 4.0499858 4.0499858 4.0499858
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 (40.499858 40.499858 40.499858)
  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 (40.499858 40.499858 40.499858)
  create_atoms CPU = 0.003 seconds

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

kim_interactions Al

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

kim interactions Al
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_001
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 66429.4275360972    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66429.4275360972/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66429.4275360972/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66429.4275360972/(1*1*${_u_distance})
variable      V0_metal equal 66429.4275360972/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66429.4275360972*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66429.4275360972 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_022920256108_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.143 | 4.143 | 4.143 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13281.689   -13281.689   -13412.545   -13412.545       253.15       253.15    66429.428    66429.428    2104.0204    2104.0204 
    1000   -13139.626   -13139.626   -13270.708   -13270.708    253.58645    253.58645    67236.187    67236.187    606.08588    606.08588 
Loop time of 219.763 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.393 ns/day, 61.045 hours/ns, 4.550 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    | 218.86     | 218.86     | 218.86     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11212    | 0.11212    | 0.11212    |   0.0 |  0.05
Output  | 0.00027748 | 0.00027748 | 0.00027748 |   0.0 |  0.00
Modify  | 0.69832    | 0.69832    | 0.69832    |   0.0 |  0.32
Other   |            | 0.09542    |            |       |  0.04

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
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13139.626   -13139.626   -13270.708   -13270.708    253.58645    253.58645    67236.187    67236.187    606.08588    606.08588 
    2000   -13150.623   -13150.623   -13278.974   -13278.974    248.30368    248.30368    67283.682    67283.682   -250.20326   -250.20326 
Loop time of 229.712 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.376 ns/day, 63.809 hours/ns, 4.353 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    | 228.82     | 228.82     | 228.82     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1141     | 0.1141     | 0.1141     |   0.0 |  0.05
Output  | 0.00026235 | 0.00026235 | 0.00026235 |   0.0 |  0.00
Modify  | 0.67952    | 0.67952    | 0.67952    |   0.0 |  0.30
Other   |            | 0.0953     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4066.00 ave        4066 max        4066 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:      215304.0 ave      215304 max      215304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215304
Ave neighs/atom = 53.826000
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
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13150.623   -13150.623   -13278.974   -13278.974    248.30368    248.30368    67283.682    67283.682   -250.20326   -250.20326 
    3000   -13146.697   -13146.697   -13279.092   -13279.092    256.12701    256.12701    67304.466    67304.466   -395.98628   -395.98628 
Loop time of 229.999 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.376 ns/day, 63.889 hours/ns, 4.348 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    | 229.1      | 229.1      | 229.1      |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11442    | 0.11442    | 0.11442    |   0.0 |  0.05
Output  | 0.00021049 | 0.00021049 | 0.00021049 |   0.0 |  0.00
Modify  | 0.68503    | 0.68503    | 0.68503    |   0.0 |  0.30
Other   |            | 0.09621    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4025.00 ave        4025 max        4025 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215388.0 ave      215388 max      215388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215388
Ave neighs/atom = 53.847000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13146.697   -13146.697   -13279.092   -13279.092    256.12701    256.12701    67304.466    67304.466   -395.98628   -395.98628 
    4000   -13146.424   -13146.424   -13279.687   -13279.687    257.80474    257.80474    67278.854    67278.854   -151.50884   -151.50884 
Loop time of 228.134 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.379 ns/day, 63.371 hours/ns, 4.383 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    | 227.25     | 227.25     | 227.25     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11288    | 0.11288    | 0.11288    |   0.0 |  0.05
Output  | 0.00033357 | 0.00033357 | 0.00033357 |   0.0 |  0.00
Modify  | 0.6716     | 0.6716     | 0.6716     |   0.0 |  0.29
Other   |            | 0.0952     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4036.00 ave        4036 max        4036 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:      215390.0 ave      215390 max      215390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215390
Ave neighs/atom = 53.847500
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
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13146.424   -13146.424   -13279.687   -13279.687    257.80474    257.80474    67278.854    67278.854   -151.50884   -151.50884 
    5000   -13148.756   -13148.756   -13280.242   -13280.242    254.36864    254.36864    67222.289    67222.289    332.55768    332.55768 
Loop time of 226.976 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.381 ns/day, 63.049 hours/ns, 4.406 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    | 226.1      | 226.1      | 226.1      |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11183    | 0.11183    | 0.11183    |   0.0 |  0.05
Output  | 0.00017927 | 0.00017927 | 0.00017927 |   0.0 |  0.00
Modify  | 0.66976    | 0.66976    | 0.66976    |   0.0 |  0.30
Other   |            | 0.09517    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4025.00 ave        4025 max        4025 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:      215422.0 ave      215422 max      215422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215422
Ave neighs/atom = 53.855500
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 = 250.539678177494, Press = 302.481756047118
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
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13148.756   -13148.756   -13280.242   -13280.242    254.36864    254.36864    67222.289    67222.289    332.55768    332.55768 
    6000   -13146.613   -13146.613   -13277.526   -13277.526    253.26048    253.26048    67157.027    67157.027    1047.8106    1047.8106 
Loop time of 225.747 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.383 ns/day, 62.707 hours/ns, 4.430 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 224.85     | 224.85     | 224.85     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11223    | 0.11223    | 0.11223    |   0.0 |  0.05
Output  | 0.00017722 | 0.00017722 | 0.00017722 |   0.0 |  0.00
Modify  | 0.6869     | 0.6869     | 0.6869     |   0.0 |  0.30
Other   |            | 0.09573    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4073.00 ave        4073 max        4073 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:      215396.0 ave      215396 max      215396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215396
Ave neighs/atom = 53.849000
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 = 252.73393928977, Press = 9.75063155051613
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
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13146.613   -13146.613   -13277.526   -13277.526    253.26048    253.26048    67157.027    67157.027    1047.8106    1047.8106 
    7000   -13148.805   -13148.805    -13277.55    -13277.55    249.06508    249.06508    67238.156    67238.156    239.29678    239.29678 
Loop time of 226.235 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.382 ns/day, 62.843 hours/ns, 4.420 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 225.34     | 225.34     | 225.34     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11275    | 0.11275    | 0.11275    |   0.0 |  0.05
Output  | 0.00017678 | 0.00017678 | 0.00017678 |   0.0 |  0.00
Modify  | 0.68742    | 0.68742    | 0.68742    |   0.0 |  0.30
Other   |            | 0.09425    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4055.00 ave        4055 max        4055 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:      215378.0 ave      215378 max      215378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215378
Ave neighs/atom = 53.844500
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 = 253.094213807014, Press = -11.2096570687484
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
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13148.805   -13148.805    -13277.55    -13277.55    249.06508    249.06508    67238.156    67238.156    239.29678    239.29678 
    8000   -13146.473   -13146.473   -13277.592   -13277.592    253.65887    253.65887    67340.098    67340.098   -662.70055   -662.70055 
Loop time of 231.829 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.373 ns/day, 64.397 hours/ns, 4.314 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    | 230.9      | 230.9      | 230.9      |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11564    | 0.11564    | 0.11564    |   0.0 |  0.05
Output  | 0.00017686 | 0.00017686 | 0.00017686 |   0.0 |  0.00
Modify  | 0.71599    | 0.71599    | 0.71599    |   0.0 |  0.31
Other   |            | 0.0963     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4045.00 ave        4045 max        4045 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:      215356.0 ave      215356 max      215356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215356
Ave neighs/atom = 53.839000
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 = 252.833834250702, Press = 0.706861645838066
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
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13146.473   -13146.473   -13277.592   -13277.592    253.65887    253.65887    67340.098    67340.098   -662.70055   -662.70055 
    9000   -13148.794   -13148.794   -13277.599   -13277.599    249.18115    249.18115    67295.675    67295.675   -311.85526   -311.85526 
Loop time of 226.498 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.381 ns/day, 62.916 hours/ns, 4.415 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    | 225.6      | 225.6      | 225.6      |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1122     | 0.1122     | 0.1122     |   0.0 |  0.05
Output  | 0.00017386 | 0.00017386 | 0.00017386 |   0.0 |  0.00
Modify  | 0.68758    | 0.68758    | 0.68758    |   0.0 |  0.30
Other   |            | 0.09435    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4002.00 ave        4002 max        4002 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:      215350.0 ave      215350 max      215350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215350
Ave neighs/atom = 53.837500
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 = 252.650999088062, Press = 5.80752592498852
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
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13148.794   -13148.794   -13277.599   -13277.599    249.18115    249.18115    67295.675    67295.675   -311.85526   -311.85526 
   10000   -13145.528   -13145.528   -13276.604   -13276.604    253.57489    253.57489    67257.355    67257.355    146.19693    146.19693 
Loop time of 227.514 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.380 ns/day, 63.198 hours/ns, 4.395 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    | 226.62     | 226.62     | 226.62     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1109     | 0.1109     | 0.1109     |   0.0 |  0.05
Output  | 0.00017831 | 0.00017831 | 0.00017831 |   0.0 |  0.00
Modify  | 0.69273    | 0.69273    | 0.69273    |   0.0 |  0.30
Other   |            | 0.09433    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215388.0 ave      215388 max      215388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215388
Ave neighs/atom = 53.847000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.920991570127, Press = 5.83655094784165
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
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13145.528   -13145.528   -13276.604   -13276.604    253.57489    253.57489    67257.355    67257.355    146.19693    146.19693 
   11000   -13148.578   -13148.578   -13278.714   -13278.714    251.75697    251.75697    67204.364    67204.364    573.83438    573.83438 
Loop time of 229.487 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.376 ns/day, 63.746 hours/ns, 4.358 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    | 228.58     | 228.58     | 228.58     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.114      | 0.114      | 0.114      |   0.0 |  0.05
Output  | 0.00018909 | 0.00018909 | 0.00018909 |   0.0 |  0.00
Modify  | 0.69559    | 0.69559    | 0.69559    |   0.0 |  0.30
Other   |            | 0.09497    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4084.00 ave        4084 max        4084 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:      215392.0 ave      215392 max      215392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215392
Ave neighs/atom = 53.848000
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 = 252.885937004319, Press = 2.86913403103759
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
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13148.578   -13148.578   -13278.714   -13278.714    251.75697    251.75697    67204.364    67204.364    573.83438    573.83438 
   12000   -13144.909   -13144.909   -13276.195   -13276.195     253.9823     253.9823    67255.262    67255.262    189.55931    189.55931 
Loop time of 230.231 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.375 ns/day, 63.953 hours/ns, 4.343 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    | 229.32     | 229.32     | 229.32     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11294    | 0.11294    | 0.11294    |   0.0 |  0.05
Output  | 0.00017728 | 0.00017728 | 0.00017728 |   0.0 |  0.00
Modify  | 0.70661    | 0.70661    | 0.70661    |   0.0 |  0.31
Other   |            | 0.09556    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4022.00 ave        4022 max        4022 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:      215440.0 ave      215440 max      215440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215440
Ave neighs/atom = 53.860000
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 = 252.96313916159, Press = -1.48295693055001
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
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13144.909   -13144.909   -13276.195   -13276.195     253.9823     253.9823    67255.262    67255.262    189.55931    189.55931 
   13000   -13146.083   -13146.083   -13276.868   -13276.868    253.01114    253.01114    67343.198    67343.198   -662.81204   -662.81204 
Loop time of 228.36 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.378 ns/day, 63.433 hours/ns, 4.379 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    | 227.45     | 227.45     | 227.45     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11303    | 0.11303    | 0.11303    |   0.0 |  0.05
Output  | 0.00017912 | 0.00017912 | 0.00017912 |   0.0 |  0.00
Modify  | 0.69915    | 0.69915    | 0.69915    |   0.0 |  0.31
Other   |            | 0.09438    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4046.00 ave        4046 max        4046 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:      215304.0 ave      215304 max      215304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215304
Ave neighs/atom = 53.826000
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 = 252.97354191802, Press = -0.321688802756425
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
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13146.083   -13146.083   -13276.868   -13276.868    253.01114    253.01114    67343.198    67343.198   -662.81204   -662.81204 
   14000    -13147.42    -13147.42   -13279.582   -13279.582    255.67557    255.67557    67357.429    67357.429   -921.98488   -921.98488 
Loop time of 232.22 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.372 ns/day, 64.505 hours/ns, 4.306 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    | 231.3      | 231.3      | 231.3      |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1145     | 0.1145     | 0.1145     |   0.0 |  0.05
Output  | 0.00017917 | 0.00017917 | 0.00017917 |   0.0 |  0.00
Modify  | 0.71417    | 0.71417    | 0.71417    |   0.0 |  0.31
Other   |            | 0.09568    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4045.00 ave        4045 max        4045 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:      215394.0 ave      215394 max      215394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215394
Ave neighs/atom = 53.848500
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 = 253.203134053847, Press = 2.75545196468107
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
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -13147.42    -13147.42   -13279.582   -13279.582    255.67557    255.67557    67357.429    67357.429   -921.98488   -921.98488 
   15000   -13144.298   -13144.298   -13276.163   -13276.163    255.10135    255.10135    67287.355    67287.355   -91.694068   -91.694068 
Loop time of 230.516 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.375 ns/day, 64.032 hours/ns, 4.338 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    | 229.59     | 229.59     | 229.59     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11298    | 0.11298    | 0.11298    |   0.0 |  0.05
Output  | 0.00021106 | 0.00021106 | 0.00021106 |   0.0 |  0.00
Modify  | 0.71265    | 0.71265    | 0.71265    |   0.0 |  0.31
Other   |            | 0.09636    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4010.00 ave        4010 max        4010 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:      215342.0 ave      215342 max      215342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215342
Ave neighs/atom = 53.835500
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 = 253.242114860768, Press = 6.98971698983334
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
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13144.298   -13144.298   -13276.163   -13276.163    255.10135    255.10135    67287.355    67287.355   -91.694068   -91.694068 
   16000   -13148.721   -13148.721    -13278.93    -13278.93    251.89854    251.89854    67152.807    67152.807    1071.7772    1071.7772 
Loop time of 227.681 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.379 ns/day, 63.245 hours/ns, 4.392 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    | 226.78     | 226.78     | 226.78     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11319    | 0.11319    | 0.11319    |   0.0 |  0.05
Output  | 0.00017784 | 0.00017784 | 0.00017784 |   0.0 |  0.00
Modify  | 0.69447    | 0.69447    | 0.69447    |   0.0 |  0.31
Other   |            | 0.09572    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4037.00 ave        4037 max        4037 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:      215366.0 ave      215366 max      215366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215366
Ave neighs/atom = 53.841500
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 = 253.29045790702, Press = 3.51372417699239
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
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13148.721   -13148.721    -13278.93    -13278.93    251.89854    251.89854    67152.807    67152.807    1071.7772    1071.7772 
   17000    -13146.12    -13146.12    -13276.81    -13276.81    252.82884    252.82884    67216.855    67216.855    570.78857    570.78857 
Loop time of 229.062 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.377 ns/day, 63.628 hours/ns, 4.366 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    | 228.15     | 228.15     | 228.15     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11298    | 0.11298    | 0.11298    |   0.0 |  0.05
Output  | 0.00017811 | 0.00017811 | 0.00017811 |   0.0 |  0.00
Modify  | 0.70683    | 0.70683    | 0.70683    |   0.0 |  0.31
Other   |            | 0.09573    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4021.00 ave        4021 max        4021 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:      215398.0 ave      215398 max      215398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215398
Ave neighs/atom = 53.849500
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 = 253.310299838398, Press = 0.739622303493624
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
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -13146.12    -13146.12    -13276.81    -13276.81    252.82884    252.82884    67216.855    67216.855    570.78857    570.78857 
   18000    -13147.51    -13147.51   -13278.104   -13278.104    252.64284    252.64284    67266.456    67266.456    6.8047841    6.8047841 
Loop time of 228.251 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.379 ns/day, 63.403 hours/ns, 4.381 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    | 227.34     | 227.34     | 227.34     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11273    | 0.11273    | 0.11273    |   0.0 |  0.05
Output  | 0.0001758  | 0.0001758  | 0.0001758  |   0.0 |  0.00
Modify  | 0.69985    | 0.69985    | 0.69985    |   0.0 |  0.31
Other   |            | 0.09606    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4058.00 ave        4058 max        4058 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:      215396.0 ave      215396 max      215396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215396
Ave neighs/atom = 53.849000
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 = 253.283811905176, Press = 0.350722630886504
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
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -13147.51    -13147.51   -13278.104   -13278.104    252.64284    252.64284    67266.456    67266.456    6.8047841    6.8047841 
   19000    -13152.89    -13152.89   -13281.567   -13281.567    248.93509    248.93509    67284.413    67284.413   -345.05972   -345.05972 
Loop time of 233.753 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.370 ns/day, 64.931 hours/ns, 4.278 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    | 232.81     | 232.81     | 232.81     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11601    | 0.11601    | 0.11601    |   0.0 |  0.05
Output  | 0.00017849 | 0.00017849 | 0.00017849 |   0.0 |  0.00
Modify  | 0.72753    | 0.72753    | 0.72753    |   0.0 |  0.31
Other   |            | 0.09686    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4042.00 ave        4042 max        4042 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:      215376.0 ave      215376 max      215376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215376
Ave neighs/atom = 53.844000
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 = 253.208053063152, Press = 0.710469808409555
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
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -13152.89    -13152.89   -13281.567   -13281.567    248.93509    248.93509    67284.413    67284.413   -345.05972   -345.05972 
   20000   -13145.439   -13145.439   -13278.813   -13278.813    258.02225    258.02225    67376.468    67376.468   -996.10621   -996.10621 
Loop time of 228.42 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.378 ns/day, 63.450 hours/ns, 4.378 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    | 227.51     | 227.51     | 227.51     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11241    | 0.11241    | 0.11241    |   0.0 |  0.05
Output  | 0.00023352 | 0.00023352 | 0.00023352 |   0.0 |  0.00
Modify  | 0.70507    | 0.70507    | 0.70507    |   0.0 |  0.31
Other   |            | 0.09551    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4010.00 ave        4010 max        4010 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:      215372.0 ave      215372 max      215372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215372
Ave neighs/atom = 53.843000
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 = 253.139791823346, Press = 1.94660181191843
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
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13145.439   -13145.439   -13278.813   -13278.813    258.02225    258.02225    67376.468    67376.468   -996.10621   -996.10621 
   21000   -13145.612   -13145.612   -13277.588   -13277.588    255.31672    255.31672    67260.755    67260.755    114.88899    114.88899 
Loop time of 226.234 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.382 ns/day, 62.843 hours/ns, 4.420 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 225.34     | 225.34     | 225.34     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11237    | 0.11237    | 0.11237    |   0.0 |  0.05
Output  | 0.00022023 | 0.00022023 | 0.00022023 |   0.0 |  0.00
Modify  | 0.68943    | 0.68943    | 0.68943    |   0.0 |  0.30
Other   |            | 0.09544    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4051.00 ave        4051 max        4051 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:      215338.0 ave      215338 max      215338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215338
Ave neighs/atom = 53.834500
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 = 253.117667728638, Press = 3.76458265780846
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
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13145.612   -13145.612   -13277.588   -13277.588    255.31672    255.31672    67260.755    67260.755    114.88899    114.88899 
   22000   -13148.145   -13148.145    -13277.31    -13277.31    249.87848    249.87848    67165.425    67165.425    963.49675    963.49675 
Loop time of 228.542 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.378 ns/day, 63.484 hours/ns, 4.376 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    | 227.63     | 227.63     | 227.63     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11253    | 0.11253    | 0.11253    |   0.0 |  0.05
Output  | 0.00017818 | 0.00017818 | 0.00017818 |   0.0 |  0.00
Modify  | 0.70142    | 0.70142    | 0.70142    |   0.0 |  0.31
Other   |            | 0.09565    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4025.00 ave        4025 max        4025 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:      215366.0 ave      215366 max      215366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215366
Ave neighs/atom = 53.841500
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 = 253.192687646133, Press = 1.59775178857357
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
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13148.145   -13148.145    -13277.31    -13277.31    249.87848    249.87848    67165.425    67165.425    963.49675    963.49675 
   23000   -13145.249   -13145.249   -13278.255   -13278.255    257.30833    257.30833    67227.118    67227.118    392.75535    392.75535 
Loop time of 228.212 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.379 ns/day, 63.392 hours/ns, 4.382 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 227.31     | 227.31     | 227.31     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11303    | 0.11303    | 0.11303    |   0.0 |  0.05
Output  | 0.00022127 | 0.00022127 | 0.00022127 |   0.0 |  0.00
Modify  | 0.69398    | 0.69398    | 0.69398    |   0.0 |  0.30
Other   |            | 0.09474    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4056.00 ave        4056 max        4056 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215422.0 ave      215422 max      215422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215422
Ave neighs/atom = 53.855500
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
67266.6369848805

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0