# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.520000003278256*${_u_distance}
variable latticeconst_converted equal 3.520000003278256*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52000000327826
Lattice spacing in x,y,z = 3.5200000 3.5200000 3.5200000
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200000 35.200000 35.200000)
  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 (35.200000 35.200000 35.200000)
  create_atoms CPU = 0.005 seconds

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni

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

kim interactions Ni
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_Wagner_2007_Ni__MO_444394830472_001
pair_coeff * * Ni
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.2081218568    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2081218568/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2081218568/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2081218568/(1*1*${_u_distance})
variable      V0_metal equal 43614.2081218568/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2081218568*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2081218568 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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_444394830472_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 = 12 12 12
  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) = 4.610 | 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   -17658.806   -17658.806       -17800       -17800       273.15       273.15    43614.208    43614.208    3457.8495    3457.8495 
    1000   -17504.527   -17504.527    -17647.14    -17647.14    275.89526    275.89526    43961.906    43961.906     107.6112     107.6112 
Loop time of 184.673 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.468 ns/day, 51.298 hours/ns, 5.415 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    | 183.75     | 183.75     | 183.75     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15072    | 0.15072    | 0.15072    |   0.0 |  0.08
Output  | 0.00022146 | 0.00022146 | 0.00022146 |   0.0 |  0.00
Modify  | 0.67313    | 0.67313    | 0.67313    |   0.0 |  0.36
Other   |            | 0.09659    |            |       |  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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  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) = 4.610 | 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   -17504.527   -17504.527    -17647.14    -17647.14    275.89526    275.89526    43961.906    43961.906     107.6112     107.6112 
    2000   -17511.733   -17511.733   -17652.367   -17652.367    272.06747    272.06747    43980.681    43980.681   -1132.1028   -1132.1028 
Loop time of 196.927 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.439 ns/day, 54.702 hours/ns, 5.078 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    | 196        | 196        | 196        |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15066    | 0.15066    | 0.15066    |   0.0 |  0.08
Output  | 0.00021233 | 0.00021233 | 0.00021233 |   0.0 |  0.00
Modify  | 0.67665    | 0.67665    | 0.67665    |   0.0 |  0.34
Other   |            | 0.09721    |            |       |  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:      314652.0 ave      314652 max      314652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314652
Ave neighs/atom = 78.663000
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 = 12 12 12
  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) = 4.610 | 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   -17511.733   -17511.733   -17652.367   -17652.367    272.06747    272.06747    43980.681    43980.681   -1132.1028   -1132.1028 
    3000   -17513.208   -17513.208    -17654.67    -17654.67     273.6679     273.6679    43947.109    43947.109    194.05703    194.05703 
Loop time of 198.582 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.435 ns/day, 55.162 hours/ns, 5.036 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    | 197.65     | 197.65     | 197.65     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1511     | 0.1511     | 0.1511     |   0.0 |  0.08
Output  | 0.00020836 | 0.00020836 | 0.00020836 |   0.0 |  0.00
Modify  | 0.68307    | 0.68307    | 0.68307    |   0.0 |  0.34
Other   |            | 0.09753    |            |       |  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:      314422.0 ave      314422 max      314422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314422
Ave neighs/atom = 78.605500
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 = 12 12 12
  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) = 4.610 | 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   -17513.208   -17513.208    -17654.67    -17654.67     273.6679     273.6679    43947.109    43947.109    194.05703    194.05703 
    4000   -17507.771   -17507.771   -17653.959   -17653.959      282.812      282.812    43938.759    43938.759     648.0691     648.0691 
Loop time of 197.742 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.437 ns/day, 54.928 hours/ns, 5.057 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    | 196.82     | 196.82     | 196.82     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14921    | 0.14921    | 0.14921    |   0.0 |  0.08
Output  | 0.000215   | 0.000215   | 0.000215   |   0.0 |  0.00
Modify  | 0.67598    | 0.67598    | 0.67598    |   0.0 |  0.34
Other   |            | 0.09782    |            |       |  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:      314426.0 ave      314426 max      314426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314426
Ave neighs/atom = 78.606500
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 = 12 12 12
  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) = 4.610 | 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   -17507.771   -17507.771   -17653.959   -17653.959      282.812      282.812    43938.759    43938.759     648.0691     648.0691 
    5000   -17515.203   -17515.203   -17655.594   -17655.594    271.59418    271.59418     43971.39     43971.39   -807.92551   -807.92551 
Loop time of 198.622 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.435 ns/day, 55.173 hours/ns, 5.035 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    | 197.69     | 197.69     | 197.69     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15196    | 0.15196    | 0.15196    |   0.0 |  0.08
Output  | 0.00018018 | 0.00018018 | 0.00018018 |   0.0 |  0.00
Modify  | 0.68365    | 0.68365    | 0.68365    |   0.0 |  0.34
Other   |            | 0.09779    |            |       |  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:      314552.0 ave      314552 max      314552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314552
Ave neighs/atom = 78.638000
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 = 269.169920295735, Press = 649.112626607714
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 = 12 12 12
  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) = 4.610 | 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   -17515.203   -17515.203   -17655.594   -17655.594    271.59418    271.59418     43971.39     43971.39   -807.92551   -807.92551 
    6000   -17510.706   -17510.706   -17651.655   -17651.655    272.67555    272.67555    44006.655    44006.655   -2054.9706   -2054.9706 
Loop time of 196.806 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.439 ns/day, 54.668 hours/ns, 5.081 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    | 195.87     | 195.87     | 195.87     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15015    | 0.15015    | 0.15015    |   0.0 |  0.08
Output  | 0.00020534 | 0.00020534 | 0.00020534 |   0.0 |  0.00
Modify  | 0.69184    | 0.69184    | 0.69184    |   0.0 |  0.35
Other   |            | 0.09732    |            |       |  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:      314378.0 ave      314378 max      314378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314378
Ave neighs/atom = 78.594500
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 = 273.291818437109, Press = -8.20102421905997
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 = 12 12 12
  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) = 4.610 | 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   -17510.706   -17510.706   -17651.655   -17651.655    272.67555    272.67555    44006.655    44006.655   -2054.9706   -2054.9706 
    7000   -17508.675   -17508.675   -17651.207   -17651.207     275.7383     275.7383    43929.074    43929.074    1119.7962    1119.7962 
Loop time of 196.861 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.439 ns/day, 54.684 hours/ns, 5.080 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    | 195.92     | 195.92     | 195.92     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15017    | 0.15017    | 0.15017    |   0.0 |  0.08
Output  | 0.00017406 | 0.00017406 | 0.00017406 |   0.0 |  0.00
Modify  | 0.6938     | 0.6938     | 0.6938     |   0.0 |  0.35
Other   |            | 0.09755    |            |       |  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:      314400.0 ave      314400 max      314400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314400
Ave neighs/atom = 78.600000
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 = 272.969841204232, Press = -5.31424009120887
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 = 12 12 12
  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) = 4.610 | 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   -17508.675   -17508.675   -17651.207   -17651.207     275.7383     275.7383    43929.074    43929.074    1119.7962    1119.7962 
    8000   -17513.767   -17513.767   -17656.149   -17656.149    275.44625    275.44625    43911.945    43911.945    1492.5764    1492.5764 
Loop time of 197.653 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.437 ns/day, 54.904 hours/ns, 5.059 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    | 196.71     | 196.71     | 196.71     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14915    | 0.14915    | 0.14915    |   0.0 |  0.08
Output  | 0.00017622 | 0.00017622 | 0.00017622 |   0.0 |  0.00
Modify  | 0.6977     | 0.6977     | 0.6977     |   0.0 |  0.35
Other   |            | 0.09739    |            |       |  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:      314684.0 ave      314684 max      314684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314684
Ave neighs/atom = 78.671000
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 = 272.957718613499, Press = 18.5371981016947
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 = 12 12 12
  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) = 4.610 | 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   -17513.767   -17513.767   -17656.149   -17656.149    275.44625    275.44625    43911.945    43911.945    1492.5764    1492.5764 
    9000   -17514.197   -17514.197   -17653.392   -17653.392    269.28387    269.28387    43961.831    43961.831   -499.32078   -499.32078 
Loop time of 197.963 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.436 ns/day, 54.990 hours/ns, 5.051 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    | 197.02     | 197.02     | 197.02     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15124    | 0.15124    | 0.15124    |   0.0 |  0.08
Output  | 0.00017668 | 0.00017668 | 0.00017668 |   0.0 |  0.00
Modify  | 0.6982     | 0.6982     | 0.6982     |   0.0 |  0.35
Other   |            | 0.09794    |            |       |  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:      314622.0 ave      314622 max      314622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314622
Ave neighs/atom = 78.655500
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 = 272.844015198336, Press = 13.8712319406054
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 = 12 12 12
  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) = 4.610 | 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   -17514.197   -17514.197   -17653.392   -17653.392    269.28387    269.28387    43961.831    43961.831   -499.32078   -499.32078 
   10000   -17508.385   -17508.385   -17649.343   -17649.343    272.69392    272.69392    43978.225    43978.225   -973.10132   -973.10132 
Loop time of 195.815 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.441 ns/day, 54.393 hours/ns, 5.107 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    | 194.88     | 194.88     | 194.88     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1499     | 0.1499     | 0.1499     |   0.0 |  0.08
Output  | 0.00017738 | 0.00017738 | 0.00017738 |   0.0 |  0.00
Modify  | 0.6886     | 0.6886     | 0.6886     |   0.0 |  0.35
Other   |            | 0.09696    |            |       |  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:      314412.0 ave      314412 max      314412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314412
Ave neighs/atom = 78.603000
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 = 272.613786241867, Press = 4.92157725301389
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 = 12 12 12
  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) = 4.610 | 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   -17508.385   -17508.385   -17649.343   -17649.343    272.69392    272.69392    43978.225    43978.225   -973.10132   -973.10132 
   11000    -17512.52    -17512.52   -17651.127   -17651.127    268.14582    268.14582    43929.608    43929.608    810.90136    810.90136 
Loop time of 199.903 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.432 ns/day, 55.529 hours/ns, 5.002 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    | 198.94     | 198.94     | 198.94     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15071    | 0.15071    | 0.15071    |   0.0 |  0.08
Output  | 0.00017694 | 0.00017694 | 0.00017694 |   0.0 |  0.00
Modify  | 0.70904    | 0.70904    | 0.70904    |   0.0 |  0.35
Other   |            | 0.09828    |            |       |  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:      314744.0 ave      314744 max      314744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314744
Ave neighs/atom = 78.686000
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 = 272.533781451326, Press = 2.5726608465005
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 = 12 12 12
  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) = 4.610 | 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    -17512.52    -17512.52   -17651.127   -17651.127    268.14582    268.14582    43929.608    43929.608    810.90136    810.90136 
   12000   -17514.402   -17514.402   -17654.681   -17654.681    271.37868    271.37868    43907.687    43907.687     1532.859     1532.859 
Loop time of 200.043 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.432 ns/day, 55.568 hours/ns, 4.999 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    | 199.08     | 199.08     | 199.08     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15109    | 0.15109    | 0.15109    |   0.0 |  0.08
Output  | 0.00017514 | 0.00017514 | 0.00017514 |   0.0 |  0.00
Modify  | 0.71131    | 0.71131    | 0.71131    |   0.0 |  0.36
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:      314744.0 ave      314744 max      314744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314744
Ave neighs/atom = 78.686000
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 = 272.513313683855, Press = 9.64390462169719
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 = 12 12 12
  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) = 4.610 | 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   -17514.402   -17514.402   -17654.681   -17654.681    271.37868    271.37868    43907.687    43907.687     1532.859     1532.859 
   13000   -17511.066   -17511.066   -17652.053   -17652.053    272.74968    272.74968    43978.687    43978.687   -1025.2131   -1025.2131 
Loop time of 198.132 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.436 ns/day, 55.037 hours/ns, 5.047 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    | 197.18     | 197.18     | 197.18     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15031    | 0.15031    | 0.15031    |   0.0 |  0.08
Output  | 0.00017673 | 0.00017673 | 0.00017673 |   0.0 |  0.00
Modify  | 0.69877    | 0.69877    | 0.69877    |   0.0 |  0.35
Other   |            | 0.09779    |            |       |  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:      314686.0 ave      314686 max      314686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314686
Ave neighs/atom = 78.671500
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 = 272.600058954538, Press = 12.5305067668589
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 = 12 12 12
  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) = 4.610 | 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   -17511.066   -17511.066   -17652.053   -17652.053    272.74968    272.74968    43978.687    43978.687   -1025.2131   -1025.2131 
   14000   -17516.922   -17516.922   -17656.356   -17656.356    269.74566    269.74566    44001.872    44001.872   -2178.9397   -2178.9397 
Loop time of 197.367 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.438 ns/day, 54.824 hours/ns, 5.067 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    | 196.42     | 196.42     | 196.42     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15144    | 0.15144    | 0.15144    |   0.0 |  0.08
Output  | 0.00017568 | 0.00017568 | 0.00017568 |   0.0 |  0.00
Modify  | 0.69674    | 0.69674    | 0.69674    |   0.0 |  0.35
Other   |            | 0.09751    |            |       |  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:      314512.0 ave      314512 max      314512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314512
Ave neighs/atom = 78.628000
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 = 272.407857567588, Press = 1.49812555629046
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 = 12 12 12
  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) = 4.610 | 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   -17516.922   -17516.922   -17656.356   -17656.356    269.74566    269.74566    44001.872    44001.872   -2178.9397   -2178.9397 
   15000   -17512.577   -17512.577   -17652.577   -17652.577    270.83882    270.83882    43942.908    43942.908    325.18343    325.18343 
Loop time of 199.366 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.433 ns/day, 55.380 hours/ns, 5.016 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    | 198.41     | 198.41     | 198.41     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15118    | 0.15118    | 0.15118    |   0.0 |  0.08
Output  | 0.0002202  | 0.0002202  | 0.0002202  |   0.0 |  0.00
Modify  | 0.70977    | 0.70977    | 0.70977    |   0.0 |  0.36
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:      314354.0 ave      314354 max      314354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314354
Ave neighs/atom = 78.588500
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 = 272.441876979878, Press = 0.16378078036266
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 = 12 12 12
  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) = 4.610 | 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   -17512.577   -17512.577   -17652.577   -17652.577    270.83882    270.83882    43942.908    43942.908    325.18343    325.18343 
   16000   -17512.098   -17512.098   -17654.954   -17654.954    276.36335    276.36335    43910.012    43910.012    1643.4251    1643.4251 
Loop time of 196.598 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.439 ns/day, 54.611 hours/ns, 5.087 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    | 195.65     | 195.65     | 195.65     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14986    | 0.14986    | 0.14986    |   0.0 |  0.08
Output  | 0.00017699 | 0.00017699 | 0.00017699 |   0.0 |  0.00
Modify  | 0.69837    | 0.69837    | 0.69837    |   0.0 |  0.36
Other   |            | 0.09807    |            |       |  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:      314542.0 ave      314542 max      314542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314542
Ave neighs/atom = 78.635500
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 = 272.361891034106, Press = 4.9935472897278
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 = 12 12 12
  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) = 4.610 | 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   -17512.098   -17512.098   -17654.954   -17654.954    276.36335    276.36335    43910.012    43910.012    1643.4251    1643.4251 
   17000   -17507.659   -17507.659   -17651.888   -17651.888    279.02096    279.02096    43961.155    43961.155    -70.61524    -70.61524 
Loop time of 198.04 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.436 ns/day, 55.011 hours/ns, 5.049 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    | 197.09     | 197.09     | 197.09     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15005    | 0.15005    | 0.15005    |   0.0 |  0.08
Output  | 0.00021811 | 0.00021811 | 0.00021811 |   0.0 |  0.00
Modify  | 0.70477    | 0.70477    | 0.70477    |   0.0 |  0.36
Other   |            | 0.09791    |            |       |  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:      314646.0 ave      314646 max      314646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314646
Ave neighs/atom = 78.661500
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 = 272.547042314058, Press = 6.83957155142715
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 = 12 12 12
  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) = 4.610 | 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   -17507.659   -17507.659   -17651.888   -17651.888    279.02096    279.02096    43961.155    43961.155    -70.61524    -70.61524 
   18000   -17513.694   -17513.694   -17656.126   -17656.126     275.5451     275.5451    43995.169    43995.169   -1749.0966   -1749.0966 
Loop time of 200.63 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.431 ns/day, 55.731 hours/ns, 4.984 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    | 199.66     | 199.66     | 199.66     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15352    | 0.15352    | 0.15352    |   0.0 |  0.08
Output  | 0.00021797 | 0.00021797 | 0.00021797 |   0.0 |  0.00
Modify  | 0.71442    | 0.71442    | 0.71442    |   0.0 |  0.36
Other   |            | 0.09842    |            |       |  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:      314516.0 ave      314516 max      314516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314516
Ave neighs/atom = 78.629000
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 = 272.637417534731, Press = 2.39874520495553
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 = 12 12 12
  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) = 4.610 | 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   -17513.694   -17513.694   -17656.126   -17656.126     275.5451     275.5451    43995.169    43995.169   -1749.0966   -1749.0966 
   19000   -17515.307   -17515.307    -17653.83    -17653.83    267.98295    267.98295    43953.112    43953.112   -228.35801   -228.35801 
Loop time of 200.196 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.432 ns/day, 55.610 hours/ns, 4.995 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 199.23     | 199.23     | 199.23     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15108    | 0.15108    | 0.15108    |   0.0 |  0.08
Output  | 0.0001787  | 0.0001787  | 0.0001787  |   0.0 |  0.00
Modify  | 0.71404    | 0.71404    | 0.71404    |   0.0 |  0.36
Other   |            | 0.09784    |            |       |  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:      314368.0 ave      314368 max      314368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314368
Ave neighs/atom = 78.592000
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 = 272.649923613225, Press = 0.671710431585749
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 = 12 12 12
  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) = 4.610 | 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   -17515.307   -17515.307    -17653.83    -17653.83    267.98295    267.98295    43953.112    43953.112   -228.35801   -228.35801 
   20000   -17510.509   -17510.509   -17654.197   -17654.197     277.9746     277.9746     43930.98     43930.98    746.72071    746.72071 
Loop time of 197.182 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.438 ns/day, 54.773 hours/ns, 5.071 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    | 196.24     | 196.24     | 196.24     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14938    | 0.14938    | 0.14938    |   0.0 |  0.08
Output  | 0.00028003 | 0.00028003 | 0.00028003 |   0.0 |  0.00
Modify  | 0.69848    | 0.69848    | 0.69848    |   0.0 |  0.35
Other   |            | 0.09732    |            |       |  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:      314568.0 ave      314568 max      314568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314568
Ave neighs/atom = 78.642000
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 = 272.570977655748, Press = 2.95958053039475
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 = 12 12 12
  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) = 4.610 | 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   -17510.509   -17510.509   -17654.197   -17654.197     277.9746     277.9746     43930.98     43930.98    746.72071    746.72071 
   21000   -17515.882   -17515.882   -17655.673   -17655.673    270.43369    270.43369    43952.352    43952.352   -110.75878   -110.75878 
Loop time of 197.02 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.439 ns/day, 54.728 hours/ns, 5.076 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    | 196.08     | 196.08     | 196.08     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15072    | 0.15072    | 0.15072    |   0.0 |  0.08
Output  | 0.00027825 | 0.00027825 | 0.00027825 |   0.0 |  0.00
Modify  | 0.69609    | 0.69609    | 0.69609    |   0.0 |  0.35
Other   |            | 0.09706    |            |       |  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:      314700.0 ave      314700 max      314700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314700
Ave neighs/atom = 78.675000
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 = 272.507233514243, Press = 2.83477026541299
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 = 12 12 12
  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) = 4.610 | 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   -17515.882   -17515.882   -17655.673   -17655.673    270.43369    270.43369    43952.352    43952.352   -110.75878   -110.75878 
   22000   -17510.595   -17510.595   -17649.976   -17649.976    269.64118    269.64118    43963.576    43963.576   -510.28963   -510.28963 
Loop time of 197.522 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.437 ns/day, 54.867 hours/ns, 5.063 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    | 196.57     | 196.57     | 196.57     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15145    | 0.15145    | 0.15145    |   0.0 |  0.08
Output  | 0.00022536 | 0.00022536 | 0.00022536 |   0.0 |  0.00
Modify  | 0.70298    | 0.70298    | 0.70298    |   0.0 |  0.36
Other   |            | 0.09766    |            |       |  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:      314368.0 ave      314368 max      314368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314368
Ave neighs/atom = 78.592000
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 = 272.530616425015, Press = 1.55786831593674
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 = 12 12 12
  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) = 4.610 | 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   -17510.595   -17510.595   -17649.976   -17649.976    269.64118    269.64118    43963.576    43963.576   -510.28963   -510.28963 
   23000   -17512.134   -17512.134   -17651.425   -17651.425    269.46854    269.46854    43950.236    43950.236    75.581602    75.581602 
Loop time of 199.062 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.434 ns/day, 55.295 hours/ns, 5.024 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    | 198.11     | 198.11     | 198.11     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15084    | 0.15084    | 0.15084    |   0.0 |  0.08
Output  | 0.0002444  | 0.0002444  | 0.0002444  |   0.0 |  0.00
Modify  | 0.7065     | 0.7065     | 0.7065     |   0.0 |  0.35
Other   |            | 0.09815    |            |       |  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:      314638.0 ave      314638 max      314638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314638
Ave neighs/atom = 78.659500
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 = 272.453098326727, Press = 1.59576256954264
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 = 12 12 12
  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) = 4.610 | 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 
   23000   -17512.134   -17512.134   -17651.425   -17651.425    269.46854    269.46854    43950.236    43950.236    75.581602    75.581602 
   24000   -17514.531   -17514.531   -17653.482   -17653.482    268.80945    268.80945    43921.675    43921.675    1173.5075    1173.5075 
Loop time of 196.621 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.439 ns/day, 54.617 hours/ns, 5.086 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    | 195.68     | 195.68     | 195.68     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14933    | 0.14933    | 0.14933    |   0.0 |  0.08
Output  | 0.0001753  | 0.0001753  | 0.0001753  |   0.0 |  0.00
Modify  | 0.69285    | 0.69285    | 0.69285    |   0.0 |  0.35
Other   |            | 0.09697    |            |       |  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:      314682.0 ave      314682 max      314682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314682
Ave neighs/atom = 78.670500
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 = 272.468688081671, Press = 1.98315532578
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 = 12 12 12
  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) = 4.610 | 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 
   24000   -17514.531   -17514.531   -17653.482   -17653.482    268.80945    268.80945    43921.675    43921.675    1173.5075    1173.5075 
   25000   -17509.516   -17509.516   -17651.247   -17651.247    274.18856    274.18856    43950.935    43950.935     155.1695     155.1695 
Loop time of 196.095 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.441 ns/day, 54.471 hours/ns, 5.100 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    | 195.16     | 195.16     | 195.16     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14858    | 0.14858    | 0.14858    |   0.0 |  0.08
Output  | 0.00017443 | 0.00017443 | 0.00017443 |   0.0 |  0.00
Modify  | 0.69209    | 0.69209    | 0.69209    |   0.0 |  0.35
Other   |            | 0.09729    |            |       |  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:      314672.0 ave      314672 max      314672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314672
Ave neighs/atom = 78.668000
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 = 272.505297026974, Press = 3.93700641966063
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 = 12 12 12
  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) = 4.610 | 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 
   25000   -17509.516   -17509.516   -17651.247   -17651.247    274.18856    274.18856    43950.935    43950.935     155.1695     155.1695 
   26000   -17514.268   -17514.268   -17654.283   -17654.283    270.86737    270.86737    44012.402    44012.402   -2542.1572   -2542.1572 
Loop time of 197.793 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.437 ns/day, 54.942 hours/ns, 5.056 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    | 196.84     | 196.84     | 196.84     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14972    | 0.14972    | 0.14972    |   0.0 |  0.08
Output  | 0.00017744 | 0.00017744 | 0.00017744 |   0.0 |  0.00
Modify  | 0.69946    | 0.69946    | 0.69946    |   0.0 |  0.35
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:      314698.0 ave      314698 max      314698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314698
Ave neighs/atom = 78.674500
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 = 272.52172226791, Press = 1.38158560932195
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 = 12 12 12
  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) = 4.610 | 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 
   26000   -17514.268   -17514.268   -17654.283   -17654.283    270.86737    270.86737    44012.402    44012.402   -2542.1572   -2542.1572 
   27000   -17504.922   -17504.922   -17650.063   -17650.063    280.78562    280.78562    43973.639    43973.639   -667.53163   -667.53163 
Loop time of 196.804 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.439 ns/day, 54.668 hours/ns, 5.081 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    | 195.86     | 195.86     | 195.86     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14867    | 0.14867    | 0.14867    |   0.0 |  0.08
Output  | 0.00031242 | 0.00031242 | 0.00031242 |   0.0 |  0.00
Modify  | 0.69524    | 0.69524    | 0.69524    |   0.0 |  0.35
Other   |            | 0.09741    |            |       |  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:      314374.0 ave      314374 max      314374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314374
Ave neighs/atom = 78.593500
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 = 272.612693564674, Press = -0.712555292522136
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 = 12 12 12
  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) = 4.610 | 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 
   27000   -17504.922   -17504.922   -17650.063   -17650.063    280.78562    280.78562    43973.639    43973.639   -667.53163   -667.53163 
   28000   -17512.464   -17512.464    -17654.19    -17654.19    274.17982    274.17982     43936.02     43936.02    722.77906    722.77906 
Loop time of 196.57 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.440 ns/day, 54.603 hours/ns, 5.087 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    | 195.63     | 195.63     | 195.63     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14928    | 0.14928    | 0.14928    |   0.0 |  0.08
Output  | 0.0001775  | 0.0001775  | 0.0001775  |   0.0 |  0.00
Modify  | 0.69263    | 0.69263    | 0.69263    |   0.0 |  0.35
Other   |            | 0.09674    |            |       |  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:      314670.0 ave      314670 max      314670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314670
Ave neighs/atom = 78.667500
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 = 272.691517091379, Press = 1.07929733808503
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 = 12 12 12
  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) = 4.610 | 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 
   28000   -17512.464   -17512.464    -17654.19    -17654.19    274.17982    274.17982     43936.02     43936.02    722.77906    722.77906 
   29000   -17511.059   -17511.059   -17653.932   -17653.932    276.39656    276.39656    43952.794    43952.794    33.804329    33.804329 
Loop time of 196.805 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.439 ns/day, 54.668 hours/ns, 5.081 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    | 195.86     | 195.86     | 195.86     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15023    | 0.15023    | 0.15023    |   0.0 |  0.08
Output  | 0.00017528 | 0.00017528 | 0.00017528 |   0.0 |  0.00
Modify  | 0.69373    | 0.69373    | 0.69373    |   0.0 |  0.35
Other   |            | 0.09792    |            |       |  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:      314548.0 ave      314548 max      314548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314548
Ave neighs/atom = 78.637000
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 = 272.73083181257, Press = 2.17857275665819
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 = 12 12 12
  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) = 4.610 | 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 
   29000   -17511.059   -17511.059   -17653.932   -17653.932    276.39656    276.39656    43952.794    43952.794    33.804329    33.804329 
   30000     -17507.7     -17507.7   -17650.881   -17650.881     276.9928     276.9928    43976.089    43976.089   -794.84789   -794.84789 
Loop time of 198.334 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.436 ns/day, 55.093 hours/ns, 5.042 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    | 197.38     | 197.38     | 197.38     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15047    | 0.15047    | 0.15047    |   0.0 |  0.08
Output  | 0.00051131 | 0.00051131 | 0.00051131 |   0.0 |  0.00
Modify  | 0.70351    | 0.70351    | 0.70351    |   0.0 |  0.35
Other   |            | 0.09808    |            |       |  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:      314646.0 ave      314646 max      314646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314646
Ave neighs/atom = 78.661500
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 = 272.779023320114, Press = 1.48825647603729
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 = 12 12 12
  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) = 4.610 | 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 
   30000     -17507.7     -17507.7   -17650.881   -17650.881     276.9928     276.9928    43976.089    43976.089   -794.84789   -794.84789 
   31000   -17512.275   -17512.275   -17653.243   -17653.243    272.71202    272.71202    43949.386    43949.386    92.443371    92.443371 
Loop time of 199.676 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.433 ns/day, 55.465 hours/ns, 5.008 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    | 198.72     | 198.72     | 198.72     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15223    | 0.15223    | 0.15223    |   0.0 |  0.08
Output  | 0.00025255 | 0.00025255 | 0.00025255 |   0.0 |  0.00
Modify  | 0.70621    | 0.70621    | 0.70621    |   0.0 |  0.35
Other   |            | 0.09804    |            |       |  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:      314640.0 ave      314640 max      314640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314640
Ave neighs/atom = 78.660000
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 = 272.821572307773, Press = 0.263645527046938
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 = 12 12 12
  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) = 4.610 | 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 
   31000   -17512.275   -17512.275   -17653.243   -17653.243    272.71202    272.71202    43949.386    43949.386    92.443371    92.443371 
   32000   -17511.345   -17511.345   -17651.426   -17651.426    270.99751    270.99751    43911.046    43911.046    1587.5542    1587.5542 
Loop time of 198.796 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.435 ns/day, 55.221 hours/ns, 5.030 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    | 197.84     | 197.84     | 197.84     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15067    | 0.15067    | 0.15067    |   0.0 |  0.08
Output  | 0.00024514 | 0.00024514 | 0.00024514 |   0.0 |  0.00
Modify  | 0.70655    | 0.70655    | 0.70655    |   0.0 |  0.36
Other   |            | 0.09856    |            |       |  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:      314562.0 ave      314562 max      314562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314562
Ave neighs/atom = 78.640500
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 = 272.814287808205, Press = 1.12644812695481
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 = 12 12 12
  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) = 4.610 | 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 
   32000   -17511.345   -17511.345   -17651.426   -17651.426    270.99751    270.99751    43911.046    43911.046    1587.5542    1587.5542 
   33000   -17508.769   -17508.769   -17652.687   -17652.687    278.41884    278.41884    43947.443    43947.443    217.51195    217.51195 
Loop time of 198.207 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.436 ns/day, 55.057 hours/ns, 5.045 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    | 197.25     | 197.25     | 197.25     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15099    | 0.15099    | 0.15099    |   0.0 |  0.08
Output  | 0.00017708 | 0.00017708 | 0.00017708 |   0.0 |  0.00
Modify  | 0.70495    | 0.70495    | 0.70495    |   0.0 |  0.36
Other   |            | 0.09806    |            |       |  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:      314798.0 ave      314798 max      314798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314798
Ave neighs/atom = 78.699500
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 = 272.808896573203, Press = 2.86244531912017
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 = 12 12 12
  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) = 4.610 | 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 
   33000   -17508.769   -17508.769   -17652.687   -17652.687    278.41884    278.41884    43947.443    43947.443    217.51195    217.51195 
   34000   -17512.408   -17512.408    -17651.68    -17651.68     269.4307     269.4307    43993.794    43993.794   -1643.2933   -1643.2933 
Loop time of 200.14 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.432 ns/day, 55.594 hours/ns, 4.996 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    | 199.18     | 199.18     | 199.18     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15065    | 0.15065    | 0.15065    |   0.0 |  0.08
Output  | 0.00024157 | 0.00024157 | 0.00024157 |   0.0 |  0.00
Modify  | 0.71005    | 0.71005    | 0.71005    |   0.0 |  0.35
Other   |            | 0.09889    |            |       |  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:      314508.0 ave      314508 max      314508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314508
Ave neighs/atom = 78.627000
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 = 272.852516823957, Press = 1.44530564551204
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 = 12 12 12
  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) = 4.610 | 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 
   34000   -17512.408   -17512.408    -17651.68    -17651.68     269.4307     269.4307    43993.794    43993.794   -1643.2933   -1643.2933 
   35000   -17515.884   -17515.884   -17655.402   -17655.402      269.906      269.906     43961.58     43961.58   -368.29965   -368.29965 
Loop time of 198.714 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.435 ns/day, 55.198 hours/ns, 5.032 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    | 197.76     | 197.76     | 197.76     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15063    | 0.15063    | 0.15063    |   0.0 |  0.08
Output  | 0.00017831 | 0.00017831 | 0.00017831 |   0.0 |  0.00
Modify  | 0.70487    | 0.70487    | 0.70487    |   0.0 |  0.35
Other   |            | 0.09839    |            |       |  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:      314414.0 ave      314414 max      314414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314414
Ave neighs/atom = 78.603500
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 = 272.889928175597, Press = -0.154547987674598
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 = 12 12 12
  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) = 4.610 | 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 
   35000   -17515.884   -17515.884   -17655.402   -17655.402      269.906      269.906     43961.58     43961.58   -368.29965   -368.29965 
   36000   -17510.622   -17510.622   -17650.078   -17650.078    269.78571    269.78571    43919.127    43919.127     1372.821     1372.821 
Loop time of 198.793 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.435 ns/day, 55.220 hours/ns, 5.030 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    | 197.83     | 197.83     | 197.83     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15105    | 0.15105    | 0.15105    |   0.0 |  0.08
Output  | 0.00022353 | 0.00022353 | 0.00022353 |   0.0 |  0.00
Modify  | 0.70987    | 0.70987    | 0.70987    |   0.0 |  0.36
Other   |            | 0.09859    |            |       |  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:      314454.0 ave      314454 max      314454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314454
Ave neighs/atom = 78.613500
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 = 272.838005115493, Press = 0.354413691316492
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 = 12 12 12
  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) = 4.610 | 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 
   36000   -17510.622   -17510.622   -17650.078   -17650.078    269.78571    269.78571    43919.127    43919.127     1372.821     1372.821 
   37000   -17512.978   -17512.978    -17654.96    -17654.96    274.67535    274.67535    43938.459    43938.459    447.98112    447.98112 
Loop time of 200.09 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.432 ns/day, 55.580 hours/ns, 4.998 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    | 199.13     | 199.13     | 199.13     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15173    | 0.15173    | 0.15173    |   0.0 |  0.08
Output  | 0.00021688 | 0.00021688 | 0.00021688 |   0.0 |  0.00
Modify  | 0.71167    | 0.71167    | 0.71167    |   0.0 |  0.36
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:      314786.0 ave      314786 max      314786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314786
Ave neighs/atom = 78.696500
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 = 272.844664020938, Press = 1.51982598822665
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 = 12 12 12
  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) = 4.610 | 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 
   37000   -17512.978   -17512.978    -17654.96    -17654.96    274.67535    274.67535    43938.459    43938.459    447.98112    447.98112 
   38000   -17507.133   -17507.133    -17650.07    -17650.07    276.52144    276.52144    43964.464    43964.464   -264.59761   -264.59761 
Loop time of 198.655 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.435 ns/day, 55.182 hours/ns, 5.034 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    | 197.71     | 197.71     | 197.71     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14998    | 0.14998    | 0.14998    |   0.0 |  0.08
Output  | 0.00021611 | 0.00021611 | 0.00021611 |   0.0 |  0.00
Modify  | 0.70062    | 0.70062    | 0.70062    |   0.0 |  0.35
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:      314570.0 ave      314570 max      314570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314570
Ave neighs/atom = 78.642500
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 = 272.879400553357, Press = 1.31376045992112
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 = 12 12 12
  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) = 4.610 | 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 
   38000   -17507.133   -17507.133    -17650.07    -17650.07    276.52144    276.52144    43964.464    43964.464   -264.59761   -264.59761 
   39000   -17512.706   -17512.706   -17651.811   -17651.811    269.10911    269.10911     43965.51     43965.51    -516.6729    -516.6729 
Loop time of 201.031 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.430 ns/day, 55.842 hours/ns, 4.974 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    | 200.07     | 200.07     | 200.07     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15136    | 0.15136    | 0.15136    |   0.0 |  0.08
Output  | 0.00025045 | 0.00025045 | 0.00025045 |   0.0 |  0.00
Modify  | 0.71327    | 0.71327    | 0.71327    |   0.0 |  0.35
Other   |            | 0.09835    |            |       |  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:      314596.0 ave      314596 max      314596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314596
Ave neighs/atom = 78.649000
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 = 272.924943580452, Press = 0.840422946403759
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 = 12 12 12
  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) = 4.610 | 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 
   39000   -17512.706   -17512.706   -17651.811   -17651.811    269.10911    269.10911     43965.51     43965.51    -516.6729    -516.6729 
   40000   -17508.584   -17508.584   -17652.925   -17652.925     279.2375     279.2375    43945.393    43945.393    288.53062    288.53062 
Loop time of 202.221 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.427 ns/day, 56.172 hours/ns, 4.945 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    | 201.25     | 201.25     | 201.25     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1523     | 0.1523     | 0.1523     |   0.0 |  0.08
Output  | 0.00017402 | 0.00017402 | 0.00017402 |   0.0 |  0.00
Modify  | 0.71907    | 0.71907    | 0.71907    |   0.0 |  0.36
Other   |            | 0.09927    |            |       |  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:      314632.0 ave      314632 max      314632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314632
Ave neighs/atom = 78.658000
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
43952.2722560632

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0