# 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 4.049998879432679*${_u_distance}
variable latticeconst_converted equal 4.049998879432679*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04999887943268
Lattice spacing in x,y,z = 4.0499989 4.0499989 4.0499989
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 (40.499989 40.499989 40.499989)
  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 (40.499989 40.499989 40.499989)
  create_atoms CPU = 0.007 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_PascuetFernandez_2015_Al__MO_315820974149_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 66430.0698596988    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.0698596988/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.0698596988/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.0698596988/(1*1*${_u_distance})
variable      V0_metal equal 66430.0698596988/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66430.0698596988*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66430.0698596988 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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_315820974149_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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13267.751   -13267.751    -13439.96    -13439.96       333.15       333.15     66430.07     66430.07    2768.9234    2768.9234 
    1000   -13066.075   -13066.075   -13242.562   -13242.562    341.42487    341.42487    68288.121    68288.121    94.537192    94.537192 
Loop time of 207.44 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.417 ns/day, 57.622 hours/ns, 4.821 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    | 206.51     | 206.51     | 206.51     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15085    | 0.15085    | 0.15085    |   0.0 |  0.07
Output  | 0.00026166 | 0.00026166 | 0.00026166 |   0.0 |  0.00
Modify  | 0.68418    | 0.68418    | 0.68418    |   0.0 |  0.33
Other   |            | 0.09862    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13066.075   -13066.075   -13242.562   -13242.562    341.42487    341.42487    68288.121    68288.121    94.537192    94.537192 
    2000   -13088.329   -13088.329   -13258.024   -13258.024    328.28707    328.28707    68131.921    68131.921     136.4892     136.4892 
Loop time of 210.611 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.410 ns/day, 58.503 hours/ns, 4.748 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    | 209.67     | 209.67     | 209.67     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15159    | 0.15159    | 0.15159    |   0.0 |  0.07
Output  | 0.00021712 | 0.00021712 | 0.00021712 |   0.0 |  0.00
Modify  | 0.69284    | 0.69284    | 0.69284    |   0.0 |  0.33
Other   |            | 0.09871    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      320184.0 ave      320184 max      320184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320184
Ave neighs/atom = 80.046000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13088.329   -13088.329   -13258.024   -13258.024    328.28707    328.28707    68131.921    68131.921     136.4892     136.4892 
    3000   -13075.773   -13075.773   -13251.245   -13251.245    339.46289    339.46289    68203.113    68203.113    110.13972    110.13972 
Loop time of 209.862 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.412 ns/day, 58.295 hours/ns, 4.765 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 208.92     | 208.92     | 208.92     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15049    | 0.15049    | 0.15049    |   0.0 |  0.07
Output  | 0.00026144 | 0.00026144 | 0.00026144 |   0.0 |  0.00
Modify  | 0.69536    | 0.69536    | 0.69536    |   0.0 |  0.33
Other   |            | 0.09939    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      320336.0 ave      320336 max      320336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320336
Ave neighs/atom = 80.084000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13075.773   -13075.773   -13251.245   -13251.245    339.46289    339.46289    68203.113    68203.113    110.13972    110.13972 
    4000    -13084.89    -13084.89   -13256.319   -13256.319    331.64173    331.64173    68161.361    68161.361     40.33221     40.33221 
Loop time of 210.972 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.410 ns/day, 58.603 hours/ns, 4.740 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    | 210.02     | 210.02     | 210.02     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15091    | 0.15091    | 0.15091    |   0.0 |  0.07
Output  | 0.00021655 | 0.00021655 | 0.00021655 |   0.0 |  0.00
Modify  | 0.70257    | 0.70257    | 0.70257    |   0.0 |  0.33
Other   |            | 0.09989    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      320314.0 ave      320314 max      320314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320314
Ave neighs/atom = 80.078500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -13084.89    -13084.89   -13256.319   -13256.319    331.64173    331.64173    68161.361    68161.361     40.33221     40.33221 
    5000   -13077.002   -13077.002   -13253.235   -13253.235    340.93515    340.93515    68229.262    68229.262    -307.4385    -307.4385 
Loop time of 211.668 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.408 ns/day, 58.797 hours/ns, 4.724 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    | 210.71     | 210.71     | 210.71     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15161    | 0.15161    | 0.15161    |   0.0 |  0.07
Output  | 0.00017733 | 0.00017733 | 0.00017733 |   0.0 |  0.00
Modify  | 0.70288    | 0.70288    | 0.70288    |   0.0 |  0.33
Other   |            | 0.1002     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      320310.0 ave      320310 max      320310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320310
Ave neighs/atom = 80.077500
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 = 337.049676104144, Press = 180.108556854155
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13077.002   -13077.002   -13253.235   -13253.235    340.93515    340.93515    68229.262    68229.262    -307.4385    -307.4385 
    6000   -13084.827   -13084.827    -13254.33    -13254.33    327.91434    327.91434    68286.771    68286.771   -971.92956   -971.92956 
Loop time of 211.811 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.408 ns/day, 58.836 hours/ns, 4.721 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    | 210.84     | 210.84     | 210.84     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15212    | 0.15212    | 0.15212    |   0.0 |  0.07
Output  | 0.00017187 | 0.00017187 | 0.00017187 |   0.0 |  0.00
Modify  | 0.72207    | 0.72207    | 0.72207    |   0.0 |  0.34
Other   |            | 0.09937    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      320188.0 ave      320188 max      320188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320188
Ave neighs/atom = 80.047000
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 = 333.105875843697, Press = 10.5395795174189
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13084.827   -13084.827    -13254.33    -13254.33    327.91434    327.91434    68286.771    68286.771   -971.92956   -971.92956 
    7000    -13078.97    -13078.97   -13248.841   -13248.841    328.62554    328.62554    68245.911    68245.911   -91.098635   -91.098635 
Loop time of 207.426 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.417 ns/day, 57.618 hours/ns, 4.821 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    | 206.47     | 206.47     | 206.47     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14902    | 0.14902    | 0.14902    |   0.0 |  0.07
Output  | 0.00017796 | 0.00017796 | 0.00017796 |   0.0 |  0.00
Modify  | 0.70419    | 0.70419    | 0.70419    |   0.0 |  0.34
Other   |            | 0.09851    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      320184.0 ave      320184 max      320184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320184
Ave neighs/atom = 80.046000
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 = 333.376249186525, Press = -19.1543293463586
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -13078.97    -13078.97   -13248.841   -13248.841    328.62554    328.62554    68245.911    68245.911   -91.098635   -91.098635 
    8000   -13083.535   -13083.535   -13255.072   -13255.072    331.85037    331.85037    68023.173    68023.173     1559.421     1559.421 
Loop time of 211.054 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.409 ns/day, 58.626 hours/ns, 4.738 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    | 210.07     | 210.07     | 210.07     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15428    | 0.15428    | 0.15428    |   0.0 |  0.07
Output  | 0.00017811 | 0.00017811 | 0.00017811 |   0.0 |  0.00
Modify  | 0.72674    | 0.72674    | 0.72674    |   0.0 |  0.34
Other   |            | 0.09939    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      320306.0 ave      320306 max      320306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320306
Ave neighs/atom = 80.076500
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 = 333.011471116008, Press = 3.59654494107357
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13083.535   -13083.535   -13255.072   -13255.072    331.85037    331.85037    68023.173    68023.173     1559.421     1559.421 
    9000    -13078.99    -13078.99   -13252.626   -13252.626    335.90996    335.90996    68180.462    68180.462    245.53499    245.53499 
Loop time of 211.125 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.409 ns/day, 58.646 hours/ns, 4.737 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    | 210.16     | 210.16     | 210.16     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15095    | 0.15095    | 0.15095    |   0.0 |  0.07
Output  | 0.00016994 | 0.00016994 | 0.00016994 |   0.0 |  0.00
Modify  | 0.71774    | 0.71774    | 0.71774    |   0.0 |  0.34
Other   |            | 0.09909    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      320674.0 ave      320674 max      320674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320674
Ave neighs/atom = 80.168500
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 = 333.039040488787, Press = 11.2927244389905
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -13078.99    -13078.99   -13252.626   -13252.626    335.90996    335.90996    68180.462    68180.462    245.53499    245.53499 
   10000   -13080.304   -13080.304   -13255.652   -13255.652    339.22302    339.22302    68270.798    68270.798   -829.90161   -829.90161 
Loop time of 209.446 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.413 ns/day, 58.179 hours/ns, 4.775 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    | 208.48     | 208.48     | 208.48     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15176    | 0.15176    | 0.15176    |   0.0 |  0.07
Output  | 0.0001801  | 0.0001801  | 0.0001801  |   0.0 |  0.00
Modify  | 0.7135     | 0.7135     | 0.7135     |   0.0 |  0.34
Other   |            | 0.09874    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      320334.0 ave      320334 max      320334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320334
Ave neighs/atom = 80.083500
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 = 333.146355132944, Press = 4.829559412227
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13080.304   -13080.304   -13255.652   -13255.652    339.22302    339.22302    68270.798    68270.798   -829.90161   -829.90161 
   11000   -13080.252   -13080.252   -13252.836   -13252.836    333.87529    333.87529    68235.987    68235.987   -358.14178   -358.14178 
Loop time of 207.874 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.416 ns/day, 57.743 hours/ns, 4.811 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    | 206.92     | 206.92     | 206.92     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14864    | 0.14864    | 0.14864    |   0.0 |  0.07
Output  | 0.0001781  | 0.0001781  | 0.0001781  |   0.0 |  0.00
Modify  | 0.70586    | 0.70586    | 0.70586    |   0.0 |  0.34
Other   |            | 0.09886    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      319900.0 ave      319900 max      319900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 319900
Ave neighs/atom = 79.975000
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 = 333.53741748894, Press = -1.16032374260418
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13080.252   -13080.252   -13252.836   -13252.836    333.87529    333.87529    68235.987    68235.987   -358.14178   -358.14178 
   12000    -13079.54    -13079.54   -13254.864   -13254.864    339.17571    339.17571    68171.098    68171.098    75.980041    75.980041 
Loop time of 209.886 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.412 ns/day, 58.302 hours/ns, 4.764 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    | 208.91     | 208.91     | 208.91     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15174    | 0.15174    | 0.15174    |   0.0 |  0.07
Output  | 0.00017731 | 0.00017731 | 0.00017731 |   0.0 |  0.00
Modify  | 0.72521    | 0.72521    | 0.72521    |   0.0 |  0.35
Other   |            | 0.1001     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      320178.0 ave      320178 max      320178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320178
Ave neighs/atom = 80.044500
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 = 333.423091979896, Press = 1.5917794344703
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -13079.54    -13079.54   -13254.864   -13254.864    339.17571    339.17571    68171.098    68171.098    75.980041    75.980041 
   13000   -13080.066   -13080.066   -13253.245   -13253.245    335.02642    335.02642    68197.634    68197.634   -27.066039   -27.066039 
Loop time of 207.712 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.416 ns/day, 57.698 hours/ns, 4.814 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    | 206.75     | 206.75     | 206.75     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14957    | 0.14957    | 0.14957    |   0.0 |  0.07
Output  | 0.00022569 | 0.00022569 | 0.00022569 |   0.0 |  0.00
Modify  | 0.7084     | 0.7084     | 0.7084     |   0.0 |  0.34
Other   |            | 0.09865    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      320276.0 ave      320276 max      320276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320276
Ave neighs/atom = 80.069000
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 = 333.343371959939, Press = 4.12042289793519
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13080.066   -13080.066   -13253.245   -13253.245    335.02642    335.02642    68197.634    68197.634   -27.066039   -27.066039 
   14000   -13084.906   -13084.906   -13253.277   -13253.277    325.72558    325.72558    68255.332    68255.332   -686.08757   -686.08757 
Loop time of 206.81 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.418 ns/day, 57.447 hours/ns, 4.835 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    | 205.87     | 205.87     | 205.87     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14806    | 0.14806    | 0.14806    |   0.0 |  0.07
Output  | 0.00017668 | 0.00017668 | 0.00017668 |   0.0 |  0.00
Modify  | 0.69162    | 0.69162    | 0.69162    |   0.0 |  0.33
Other   |            | 0.09817    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      320320.0 ave      320320 max      320320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320320
Ave neighs/atom = 80.080000
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 = 333.365872628983, Press = -0.827167345326483
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13084.906   -13084.906   -13253.277   -13253.277    325.72558    325.72558    68255.332    68255.332   -686.08757   -686.08757 
   15000   -13080.642   -13080.642   -13252.115   -13252.115    331.72608    331.72608     68135.59     68135.59    602.40677    602.40677 
Loop time of 208.734 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.414 ns/day, 57.982 hours/ns, 4.791 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    | 207.78     | 207.78     | 207.78     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14955    | 0.14955    | 0.14955    |   0.0 |  0.07
Output  | 0.00023285 | 0.00023285 | 0.00023285 |   0.0 |  0.00
Modify  | 0.70663    | 0.70663    | 0.70663    |   0.0 |  0.34
Other   |            | 0.0995     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      320358.0 ave      320358 max      320358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320358
Ave neighs/atom = 80.089500
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 = 333.341713890304, Press = -3.36167102392791
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13080.642   -13080.642   -13252.115   -13252.115    331.72608    331.72608     68135.59     68135.59    602.40677    602.40677 
   16000    -13084.17    -13084.17   -13254.891   -13254.891    330.27115    330.27115    68106.173    68106.173    714.71278    714.71278 
Loop time of 210.339 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.411 ns/day, 58.428 hours/ns, 4.754 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    | 209.37     | 209.37     | 209.37     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1512     | 0.1512     | 0.1512     |   0.0 |  0.07
Output  | 0.0001772  | 0.0001772  | 0.0001772  |   0.0 |  0.00
Modify  | 0.7203     | 0.7203     | 0.7203     |   0.0 |  0.34
Other   |            | 0.0986     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      320452.0 ave      320452 max      320452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320452
Ave neighs/atom = 80.113000
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 = 333.248127498507, Press = 3.26909402943924
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -13084.17    -13084.17   -13254.891   -13254.891    330.27115    330.27115    68106.173    68106.173    714.71278    714.71278 
   17000   -13081.609   -13081.609   -13253.696   -13253.696    332.91392    332.91392    68196.844    68196.844   -58.616942   -58.616942 
Loop time of 209.969 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.411 ns/day, 58.325 hours/ns, 4.763 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    | 209        | 209        | 209        |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15014    | 0.15014    | 0.15014    |   0.0 |  0.07
Output  | 0.00017811 | 0.00017811 | 0.00017811 |   0.0 |  0.00
Modify  | 0.71898    | 0.71898    | 0.71898    |   0.0 |  0.34
Other   |            | 0.09907    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      320598.0 ave      320598 max      320598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320598
Ave neighs/atom = 80.149500
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 = 333.077283483583, Press = 2.98376557910624
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13081.609   -13081.609   -13253.696   -13253.696    332.91392    332.91392    68196.844    68196.844   -58.616942   -58.616942 
   18000   -13082.834   -13082.834    -13251.17    -13251.17    325.65732    325.65732    68219.555    68219.555   -115.20698   -115.20698 
Loop time of 209.072 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.413 ns/day, 58.076 hours/ns, 4.783 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    | 208.11     | 208.11     | 208.11     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14997    | 0.14997    | 0.14997    |   0.0 |  0.07
Output  | 0.00017734 | 0.00017734 | 0.00017734 |   0.0 |  0.00
Modify  | 0.7101     | 0.7101     | 0.7101     |   0.0 |  0.34
Other   |            | 0.09969    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      320466.0 ave      320466 max      320466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320466
Ave neighs/atom = 80.116500
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 = 333.059527887557, Press = 0.659993630025812
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13082.834   -13082.834    -13251.17    -13251.17    325.65732    325.65732    68219.555    68219.555   -115.20698   -115.20698 
   19000   -13077.598   -13077.598   -13252.222   -13252.222    337.82157    337.82157    68194.264    68194.264    176.57232    176.57232 
Loop time of 206.071 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.419 ns/day, 57.242 hours/ns, 4.853 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    | 205.12     | 205.12     | 205.12     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14892    | 0.14892    | 0.14892    |   0.0 |  0.07
Output  | 0.00017906 | 0.00017906 | 0.00017906 |   0.0 |  0.00
Modify  | 0.70073    | 0.70073    | 0.70073    |   0.0 |  0.34
Other   |            | 0.0984     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      320374.0 ave      320374 max      320374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320374
Ave neighs/atom = 80.093500
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 = 332.960705114871, Press = 0.668358251339636
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13077.598   -13077.598   -13252.222   -13252.222    337.82157    337.82157    68194.264    68194.264    176.57232    176.57232 
   20000     -13082.7     -13082.7   -13252.788   -13252.788    329.04636    329.04636    68179.531    68179.531    155.34823    155.34823 
Loop time of 208.304 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.415 ns/day, 57.862 hours/ns, 4.801 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    | 207.35     | 207.35     | 207.35     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15044    | 0.15044    | 0.15044    |   0.0 |  0.07
Output  | 0.00017754 | 0.00017754 | 0.00017754 |   0.0 |  0.00
Modify  | 0.70846    | 0.70846    | 0.70846    |   0.0 |  0.34
Other   |            | 0.09824    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      320468.0 ave      320468 max      320468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320468
Ave neighs/atom = 80.117000
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 = 332.997466877619, Press = 1.46248440284358
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000     -13082.7     -13082.7   -13252.788   -13252.788    329.04636    329.04636    68179.531    68179.531    155.34823    155.34823 
   21000   -13076.669   -13076.669   -13249.235   -13249.235     333.8402     333.8402    68280.339    68280.339   -487.95683   -487.95683 
Loop time of 209.299 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.413 ns/day, 58.139 hours/ns, 4.778 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    | 208.33     | 208.33     | 208.33     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15033    | 0.15033    | 0.15033    |   0.0 |  0.07
Output  | 0.0001757  | 0.0001757  | 0.0001757  |   0.0 |  0.00
Modify  | 0.71649    | 0.71649    | 0.71649    |   0.0 |  0.34
Other   |            | 0.09909    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      320366.0 ave      320366 max      320366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320366
Ave neighs/atom = 80.091500
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 = 333.104764715663, Press = 1.42619644599833
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13076.669   -13076.669   -13249.235   -13249.235     333.8402     333.8402    68280.339    68280.339   -487.95683   -487.95683 
   22000     -13084.3     -13084.3   -13253.325   -13253.325    326.99142    326.99142    68261.531    68261.531    -685.9712    -685.9712 
Loop time of 209.97 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.411 ns/day, 58.325 hours/ns, 4.763 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    | 208.99     | 208.99     | 208.99     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15065    | 0.15065    | 0.15065    |   0.0 |  0.07
Output  | 0.00019023 | 0.00019023 | 0.00019023 |   0.0 |  0.00
Modify  | 0.72374    | 0.72374    | 0.72374    |   0.0 |  0.34
Other   |            | 0.1006     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      320152.0 ave      320152 max      320152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320152
Ave neighs/atom = 80.038000
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 = 333.186086576989, Press = -1.28886179655756
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000     -13084.3     -13084.3   -13253.325   -13253.325    326.99142    326.99142    68261.531    68261.531    -685.9712    -685.9712 
   23000   -13074.815   -13074.815   -13249.911   -13249.911    338.73637    338.73637    68154.875    68154.875    627.16449    627.16449 
Loop time of 207.444 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.416 ns/day, 57.623 hours/ns, 4.821 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    | 206.49     | 206.49     | 206.49     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14883    | 0.14883    | 0.14883    |   0.0 |  0.07
Output  | 0.00017894 | 0.00017894 | 0.00017894 |   0.0 |  0.00
Modify  | 0.70846    | 0.70846    | 0.70846    |   0.0 |  0.34
Other   |            | 0.09898    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      320026.0 ave      320026 max      320026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320026
Ave neighs/atom = 80.006500
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
68192.2222354971

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0