# 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 3.620386697351933*${_u_distance}
variable latticeconst_converted equal 3.620386697351933*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.62038669735193
Lattice spacing in x,y,z = 3.6203867 3.6203867 3.6203867
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 (36.203867 36.203867 36.203867)
  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 (36.203867 36.203867 36.203867)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu

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

kim interactions Cu
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_AsadiZaeemNouranian_2015_Cu__MO_390178379548_001
pair_coeff * * Cu
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47453.1319343421    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47453.1319343421/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47453.1319343421/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47453.1319343421/(1*1*${_u_distance})
variable      V0_metal equal 47453.1319343421/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47453.1319343421*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47453.1319343421 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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_390178379548_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 = 13 13 13
  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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13998.129   -13998.129       -14160       -14160       313.15       313.15    47453.132    47453.132    3643.5507    3643.5507 
    1000   -13824.411   -13824.411   -13992.562   -13992.562    325.29972    325.29972    48236.943    48236.943   -2261.5057   -2261.5057 
Loop time of 78.1788 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.105 ns/day, 21.716 hours/ns, 12.791 timesteps/s
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.773     | 77.773     | 77.773     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051834   | 0.051834   | 0.051834   |   0.0 |  0.07
Output  | 0.00032104 | 0.00032104 | 0.00032104 |   0.0 |  0.00
Modify  | 0.30463    | 0.30463    | 0.30463    |   0.0 |  0.39
Other   |            | 0.04937    |            |       |  0.06

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 = 13 13 13
  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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13824.411   -13824.411   -13992.562   -13992.562    325.29972    325.29972    48236.943    48236.943   -2261.5057   -2261.5057 
    2000   -13837.354   -13837.354   -14002.091   -14002.091    318.69611    318.69611    48152.606    48152.606   -516.13925   -516.13925 
Loop time of 79.4667 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.087 ns/day, 22.074 hours/ns, 12.584 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    | 79.073     | 79.073     | 79.073     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049379   | 0.049379   | 0.049379   |   0.0 |  0.06
Output  | 0.00014676 | 0.00014676 | 0.00014676 |   0.0 |  0.00
Modify  | 0.29469    | 0.29469    | 0.29469    |   0.0 |  0.37
Other   |            | 0.04962    |            |       |  0.06

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:      310380.0 ave      310380 max      310380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310380
Ave neighs/atom = 77.595000
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 = 13 13 13
  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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13837.354   -13837.354   -14002.091   -14002.091    318.69611    318.69611    48152.606    48152.606   -516.13925   -516.13925 
    3000   -13830.946   -13830.946   -13997.166   -13997.166    321.56286    321.56286    48139.376    48139.376    420.71989    420.71989 
Loop time of 79.247 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.090 ns/day, 22.013 hours/ns, 12.619 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.862     | 78.862     | 78.862     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048432   | 0.048432   | 0.048432   |   0.0 |  0.06
Output  | 0.00015251 | 0.00015251 | 0.00015251 |   0.0 |  0.00
Modify  | 0.29029    | 0.29029    | 0.29029    |   0.0 |  0.37
Other   |            | 0.046      |            |       |  0.06

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:      310824.0 ave      310824 max      310824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310824
Ave neighs/atom = 77.706000
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 = 13 13 13
  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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13830.946   -13830.946   -13997.166   -13997.166    321.56286    321.56286    48139.376    48139.376    420.71989    420.71989 
    4000   -13835.709   -13835.709   -13998.291   -13998.291     314.5268     314.5268    48182.574    48182.574   -1017.9344   -1017.9344 
Loop time of 79.5292 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.086 ns/day, 22.091 hours/ns, 12.574 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.139     | 79.139     | 79.139     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048764   | 0.048764   | 0.048764   |   0.0 |  0.06
Output  | 0.00014739 | 0.00014739 | 0.00014739 |   0.0 |  0.00
Modify  | 0.29351    | 0.29351    | 0.29351    |   0.0 |  0.37
Other   |            | 0.04826    |            |       |  0.06

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:      310652.0 ave      310652 max      310652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310652
Ave neighs/atom = 77.663000
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 = 13 13 13
  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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13835.709   -13835.709   -13998.291   -13998.291     314.5268     314.5268    48182.574    48182.574   -1017.9344   -1017.9344 
    5000       -13834       -13834     -13999.9     -13999.9    320.94561    320.94561    48136.223    48136.223    174.25247    174.25247 
Loop time of 79.6034 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.085 ns/day, 22.112 hours/ns, 12.562 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.204     | 79.204     | 79.204     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048983   | 0.048983   | 0.048983   |   0.0 |  0.06
Output  | 0.00024355 | 0.00024355 | 0.00024355 |   0.0 |  0.00
Modify  | 0.2975     | 0.2975     | 0.2975     |   0.0 |  0.37
Other   |            | 0.05244    |            |       |  0.07

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:      310622.0 ave      310622 max      310622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310622
Ave neighs/atom = 77.655500
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 = 316.378737369898, Press = -716.285602607146
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 = 13 13 13
  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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000       -13834       -13834     -13999.9     -13999.9    320.94561    320.94561    48136.223    48136.223    174.25247    174.25247 
    6000   -13831.889   -13831.889   -13996.332   -13996.332    318.12571    318.12571    48159.062    48159.062   -26.090422   -26.090422 
Loop time of 79.3763 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.088 ns/day, 22.049 hours/ns, 12.598 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.976     | 78.976     | 78.976     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048865   | 0.048865   | 0.048865   |   0.0 |  0.06
Output  | 0.0001101  | 0.0001101  | 0.0001101  |   0.0 |  0.00
Modify  | 0.30342    | 0.30342    | 0.30342    |   0.0 |  0.38
Other   |            | 0.04767    |            |       |  0.06

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:      310632.0 ave      310632 max      310632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310632
Ave neighs/atom = 77.658000
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"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.575580175592, Press = 19.117116574236
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 = 13 13 13
  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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13831.889   -13831.889   -13996.332   -13996.332    318.12571    318.12571    48159.062    48159.062   -26.090422   -26.090422 
    7000   -13838.174   -13838.174   -13996.647   -13996.647    306.57524    306.57524    48188.863    48188.863   -1153.2497   -1153.2497 
Loop time of 79.4887 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.087 ns/day, 22.080 hours/ns, 12.580 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    | 79.082     | 79.082     | 79.082     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049606   | 0.049606   | 0.049606   |   0.0 |  0.06
Output  | 0.00012453 | 0.00012453 | 0.00012453 |   0.0 |  0.00
Modify  | 0.30687    | 0.30687    | 0.30687    |   0.0 |  0.39
Other   |            | 0.0498     |            |       |  0.06

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:      310750.0 ave      310750 max      310750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310750
Ave neighs/atom = 77.687500
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 = 313.058708866009, Press = -31.8671464265378
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 = 13 13 13
  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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13838.174   -13838.174   -13996.647   -13996.647    306.57524    306.57524    48188.863    48188.863   -1153.2497   -1153.2497 
    8000   -13832.081   -13832.081   -13995.514   -13995.514    316.17358    316.17358    48098.891    48098.891    1720.2838    1720.2838 
Loop time of 79.9126 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.081 ns/day, 22.198 hours/ns, 12.514 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    | 79.499     | 79.499     | 79.499     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051399   | 0.051399   | 0.051399   |   0.0 |  0.06
Output  | 0.00021418 | 0.00021418 | 0.00021418 |   0.0 |  0.00
Modify  | 0.31115    | 0.31115    | 0.31115    |   0.0 |  0.39
Other   |            | 0.05128    |            |       |  0.06

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:      310708.0 ave      310708 max      310708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310708
Ave neighs/atom = 77.677000
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 = 313.239002247397, Press = -7.57842516834724
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 = 13 13 13
  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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13832.081   -13832.081   -13995.514   -13995.514    316.17358    316.17358    48098.891    48098.891    1720.2838    1720.2838 
    9000   -13830.951   -13830.951   -13991.377   -13991.377    310.35379    310.35379    48214.157    48214.157   -1397.2472   -1397.2472 
Loop time of 79.6698 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.084 ns/day, 22.130 hours/ns, 12.552 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    | 79.256     | 79.256     | 79.256     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051159   | 0.051159   | 0.051159   |   0.0 |  0.06
Output  | 0.00010626 | 0.00010626 | 0.00010626 |   0.0 |  0.00
Modify  | 0.31036    | 0.31036    | 0.31036    |   0.0 |  0.39
Other   |            | 0.05243    |            |       |  0.07

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:      310622.0 ave      310622 max      310622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310622
Ave neighs/atom = 77.655500
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 = 313.386863384743, Press = -1.43415336597919
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 = 13 13 13
  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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13830.951   -13830.951   -13991.377   -13991.377    310.35379    310.35379    48214.157    48214.157   -1397.2472   -1397.2472 
   10000   -13833.961   -13833.961   -13996.809   -13996.809    315.04002    315.04002    48147.997    48147.997    109.13543    109.13543 
Loop time of 79.3362 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.089 ns/day, 22.038 hours/ns, 12.605 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.935     | 78.935     | 78.935     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049456   | 0.049456   | 0.049456   |   0.0 |  0.06
Output  | 0.00021296 | 0.00021296 | 0.00021296 |   0.0 |  0.00
Modify  | 0.30301    | 0.30301    | 0.30301    |   0.0 |  0.38
Other   |            | 0.04839    |            |       |  0.06

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:      310382.0 ave      310382 max      310382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310382
Ave neighs/atom = 77.595500
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 = 313.735149971624, Press = -13.906532308851
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 = 13 13 13
  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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13833.961   -13833.961   -13996.809   -13996.809    315.04002    315.04002    48147.997    48147.997    109.13543    109.13543 
   11000   -13831.617   -13831.617   -13996.946   -13996.946    319.84005    319.84005    48145.181    48145.181    206.64487    206.64487 
Loop time of 79.5245 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.086 ns/day, 22.090 hours/ns, 12.575 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    | 79.115     | 79.115     | 79.115     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050249   | 0.050249   | 0.050249   |   0.0 |  0.06
Output  | 0.00010086 | 0.00010086 | 0.00010086 |   0.0 |  0.00
Modify  | 0.30771    | 0.30771    | 0.30771    |   0.0 |  0.39
Other   |            | 0.05097    |            |       |  0.06

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:      310732.0 ave      310732 max      310732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310732
Ave neighs/atom = 77.683000
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 = 313.682563956472, Press = 0.701082591876162
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 = 13 13 13
  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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13831.617   -13831.617   -13996.946   -13996.946    319.84005    319.84005    48145.181    48145.181    206.64487    206.64487 
   12000   -13834.351   -13834.351   -13997.876   -13997.876    316.35041    316.35041    48186.813    48186.813   -1078.5417   -1078.5417 
Loop time of 79.9356 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.081 ns/day, 22.204 hours/ns, 12.510 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    | 79.516     | 79.516     | 79.516     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051692   | 0.051692   | 0.051692   |   0.0 |  0.06
Output  | 0.00017934 | 0.00017934 | 0.00017934 |   0.0 |  0.00
Modify  | 0.31385    | 0.31385    | 0.31385    |   0.0 |  0.39
Other   |            | 0.05433    |            |       |  0.07

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:      310704.0 ave      310704 max      310704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310704
Ave neighs/atom = 77.676000
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 = 313.752437019969, Press = -6.04847593337916
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 = 13 13 13
  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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13834.351   -13834.351   -13997.876   -13997.876    316.35041    316.35041    48186.813    48186.813   -1078.5417   -1078.5417 
   13000    -13831.54    -13831.54   -13993.811   -13993.811    313.92352    313.92352    48111.077    48111.077    1496.5249    1496.5249 
Loop time of 79.6227 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.085 ns/day, 22.117 hours/ns, 12.559 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    | 79.208     | 79.208     | 79.208     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051221   | 0.051221   | 0.051221   |   0.0 |  0.06
Output  | 9.7047e-05 | 9.7047e-05 | 9.7047e-05 |   0.0 |  0.00
Modify  | 0.31055    | 0.31055    | 0.31055    |   0.0 |  0.39
Other   |            | 0.05301    |            |       |  0.07

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:      310622.0 ave      310622 max      310622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310622
Ave neighs/atom = 77.655500
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 = 313.625028104757, Press = -3.33530856274189
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 = 13 13 13
  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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -13831.54    -13831.54   -13993.811   -13993.811    313.92352    313.92352    48111.077    48111.077    1496.5249    1496.5249 
   14000   -13837.125   -13837.125   -13997.114   -13997.114    309.50834    309.50834    48187.457    48187.457   -1061.4295   -1061.4295 
Loop time of 79.738 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.084 ns/day, 22.149 hours/ns, 12.541 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.324     | 79.324     | 79.324     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051165   | 0.051165   | 0.051165   |   0.0 |  0.06
Output  | 0.00025578 | 0.00025578 | 0.00025578 |   0.0 |  0.00
Modify  | 0.31008    | 0.31008    | 0.31008    |   0.0 |  0.39
Other   |            | 0.05253    |            |       |  0.07

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:      310638.0 ave      310638 max      310638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310638
Ave neighs/atom = 77.659500
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 = 313.558752412703, Press = 2.71614979742745
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 = 13 13 13
  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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13837.125   -13837.125   -13997.114   -13997.114    309.50834    309.50834    48187.457    48187.457   -1061.4295   -1061.4295 
   15000     -13828.7     -13828.7   -13990.859   -13990.859    313.70758    313.70758    48172.077    48172.077   -28.352223   -28.352223 
Loop time of 79.6575 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.085 ns/day, 22.127 hours/ns, 12.554 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    | 79.245     | 79.245     | 79.245     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051298   | 0.051298   | 0.051298   |   0.0 |  0.06
Output  | 0.00010517 | 0.00010517 | 0.00010517 |   0.0 |  0.00
Modify  | 0.30881    | 0.30881    | 0.30881    |   0.0 |  0.39
Other   |            | 0.05272    |            |       |  0.07

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:      310664.0 ave      310664 max      310664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310664
Ave neighs/atom = 77.666000
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 = 313.616052241907, Press = -10.2834020148271
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 = 13 13 13
  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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000     -13828.7     -13828.7   -13990.859   -13990.859    313.70758    313.70758    48172.077    48172.077   -28.352223   -28.352223 
   16000   -13835.207   -13835.207   -13997.769   -13997.769    314.48636    314.48636    48118.391    48118.391    824.46009    824.46009 
Loop time of 79.4611 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.087 ns/day, 22.073 hours/ns, 12.585 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.054     | 79.054     | 79.054     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050912   | 0.050912   | 0.050912   |   0.0 |  0.06
Output  | 0.00031165 | 0.00031165 | 0.00031165 |   0.0 |  0.00
Modify  | 0.30543    | 0.30543    | 0.30543    |   0.0 |  0.38
Other   |            | 0.05081    |            |       |  0.06

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:      310522.0 ave      310522 max      310522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310522
Ave neighs/atom = 77.630500
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 = 313.662555492204, Press = 0.432221162368684
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 = 13 13 13
  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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13835.207   -13835.207   -13997.769   -13997.769    314.48636    314.48636    48118.391    48118.391    824.46009    824.46009 
   17000   -13829.995   -13829.995   -13991.837   -13991.837    313.09544    313.09544    48211.385    48211.385   -1181.3355   -1181.3355 
Loop time of 79.2549 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.090 ns/day, 22.015 hours/ns, 12.618 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.853     | 78.853     | 78.853     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049867   | 0.049867   | 0.049867   |   0.0 |  0.06
Output  | 0.00023196 | 0.00023196 | 0.00023196 |   0.0 |  0.00
Modify  | 0.30252    | 0.30252    | 0.30252    |   0.0 |  0.38
Other   |            | 0.04885    |            |       |  0.06

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:      310688.0 ave      310688 max      310688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310688
Ave neighs/atom = 77.672000
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 = 313.797009927115, Press = -3.50664789530041
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 = 13 13 13
  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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13829.995   -13829.995   -13991.837   -13991.837    313.09544    313.09544    48211.385    48211.385   -1181.3355   -1181.3355 
   18000   -13833.778   -13833.778   -13996.298   -13996.298    314.40557    314.40557    48120.554    48120.554    911.83953    911.83953 
Loop time of 79.4873 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.087 ns/day, 22.080 hours/ns, 12.581 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    | 79.079     | 79.079     | 79.079     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051484   | 0.051484   | 0.051484   |   0.0 |  0.06
Output  | 0.00021369 | 0.00021369 | 0.00021369 |   0.0 |  0.00
Modify  | 0.30567    | 0.30567    | 0.30567    |   0.0 |  0.38
Other   |            | 0.05053    |            |       |  0.06

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:      310388.0 ave      310388 max      310388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310388
Ave neighs/atom = 77.597000
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 = 313.808654015045, Press = -3.45125214715868
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 = 13 13 13
  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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13833.778   -13833.778   -13996.298   -13996.298    314.40557    314.40557    48120.554    48120.554    911.83953    911.83953 
   19000   -13837.561   -13837.561   -13995.106   -13995.106    304.78041    304.78041    48167.279    48167.279   -333.75627   -333.75627 
Loop time of 79.4452 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.088 ns/day, 22.068 hours/ns, 12.587 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    | 79.042     | 79.042     | 79.042     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049931   | 0.049931   | 0.049931   |   0.0 |  0.06
Output  | 0.00023384 | 0.00023384 | 0.00023384 |   0.0 |  0.00
Modify  | 0.30387    | 0.30387    | 0.30387    |   0.0 |  0.38
Other   |            | 0.04933    |            |       |  0.06

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:      310586.0 ave      310586 max      310586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310586
Ave neighs/atom = 77.646500
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 = 313.794436241345, Press = 1.51702591616693
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 = 13 13 13
  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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13837.561   -13837.561   -13995.106   -13995.106    304.78041    304.78041    48167.279    48167.279   -333.75627   -333.75627 
   20000   -13836.692   -13836.692   -13996.395   -13996.395     308.9556     308.9556     48163.26     48163.26   -309.97938   -309.97938 
Loop time of 78.8968 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.095 ns/day, 21.916 hours/ns, 12.675 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.51      | 78.51      | 78.51      |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047683   | 0.047683   | 0.047683   |   0.0 |  0.06
Output  | 0.0001033  | 0.0001033  | 0.0001033  |   0.0 |  0.00
Modify  | 0.29495    | 0.29495    | 0.29495    |   0.0 |  0.37
Other   |            | 0.04439    |            |       |  0.06

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:      310706.0 ave      310706 max      310706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310706
Ave neighs/atom = 77.676500
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 = 313.713010995993, Press = -5.9812906885435
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 = 13 13 13
  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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13836.692   -13836.692   -13996.395   -13996.395     308.9556     308.9556     48163.26     48163.26   -309.97938   -309.97938 
   21000   -13835.633   -13835.633    -13997.51    -13997.51    313.16068    313.16068    48123.008    48123.008     715.4138     715.4138 
Loop time of 78.9881 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.094 ns/day, 21.941 hours/ns, 12.660 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.602     | 78.602     | 78.602     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047501   | 0.047501   | 0.047501   |   0.0 |  0.06
Output  | 0.00012467 | 0.00012467 | 0.00012467 |   0.0 |  0.00
Modify  | 0.29443    | 0.29443    | 0.29443    |   0.0 |  0.37
Other   |            | 0.04412    |            |       |  0.06

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:      310670.0 ave      310670 max      310670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310670
Ave neighs/atom = 77.667500
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 = 313.570424792178, Press = -0.809617867058759
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 = 13 13 13
  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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13835.633   -13835.633    -13997.51    -13997.51    313.16068    313.16068    48123.008    48123.008     715.4138     715.4138 
   22000   -13836.855   -13836.855   -13997.544   -13997.544    310.86308    310.86308    48173.917    48173.917   -659.40277   -659.40277 
Loop time of 78.8509 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.096 ns/day, 21.903 hours/ns, 12.682 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.467     | 78.467     | 78.467     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047294   | 0.047294   | 0.047294   |   0.0 |  0.06
Output  | 0.00010134 | 0.00010134 | 0.00010134 |   0.0 |  0.00
Modify  | 0.29347    | 0.29347    | 0.29347    |   0.0 |  0.37
Other   |            | 0.0434     |            |       |  0.06

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:      310730.0 ave      310730 max      310730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310730
Ave neighs/atom = 77.682500
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 = 313.556560070862, Press = -1.35395352796508
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 = 13 13 13
  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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13836.855   -13836.855   -13997.544   -13997.544    310.86308    310.86308    48173.917    48173.917   -659.40277   -659.40277 
   23000    -13833.48    -13833.48   -13996.169   -13996.169    314.73294    314.73294    48150.185    48150.185    159.12746    159.12746 
Loop time of 78.832 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.096 ns/day, 21.898 hours/ns, 12.685 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.448     | 78.448     | 78.448     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047169   | 0.047169   | 0.047169   |   0.0 |  0.06
Output  | 9.9577e-05 | 9.9577e-05 | 9.9577e-05 |   0.0 |  0.00
Modify  | 0.29334    | 0.29334    | 0.29334    |   0.0 |  0.37
Other   |            | 0.04344    |            |       |  0.06

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:      310730.0 ave      310730 max      310730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310730
Ave neighs/atom = 77.682500
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 = 313.474788642716, Press = -2.67105121207304
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 = 13 13 13
  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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -13833.48    -13833.48   -13996.169   -13996.169    314.73294    314.73294    48150.185    48150.185    159.12746    159.12746 
   24000   -13831.418   -13831.418   -13995.185   -13995.185    316.81766    316.81766    48148.327    48148.327    347.04168    347.04168 
Loop time of 78.9616 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.094 ns/day, 21.934 hours/ns, 12.664 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.577     | 78.577     | 78.577     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047356   | 0.047356   | 0.047356   |   0.0 |  0.06
Output  | 0.00010038 | 0.00010038 | 0.00010038 |   0.0 |  0.00
Modify  | 0.29387    | 0.29387    | 0.29387    |   0.0 |  0.37
Other   |            | 0.0436     |            |       |  0.06

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:      310704.0 ave      310704 max      310704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310704
Ave neighs/atom = 77.676000
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 = 313.365175921805, Press = 1.07528734224979
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 = 13 13 13
  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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13831.418   -13831.418   -13995.185   -13995.185    316.81766    316.81766    48148.327    48148.327    347.04168    347.04168 
   25000   -13835.552   -13835.552   -13997.162   -13997.162    312.64589    312.64589    48231.233    48231.233   -2397.7881   -2397.7881 
Loop time of 79.0675 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.093 ns/day, 21.963 hours/ns, 12.647 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.681     | 78.681     | 78.681     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047892   | 0.047892   | 0.047892   |   0.0 |  0.06
Output  | 0.00010073 | 0.00010073 | 0.00010073 |   0.0 |  0.00
Modify  | 0.29457    | 0.29457    | 0.29457    |   0.0 |  0.37
Other   |            | 0.04407    |            |       |  0.06

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:      310694.0 ave      310694 max      310694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310694
Ave neighs/atom = 77.673500
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 = 313.392510044258, Press = -3.76772395311569
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 = 13 13 13
  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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13835.552   -13835.552   -13997.162   -13997.162    312.64589    312.64589    48231.233    48231.233   -2397.7881   -2397.7881 
   26000   -13832.014   -13832.014   -13996.882   -13996.882    318.95001    318.95001    48094.033    48094.033     1653.843     1653.843 
Loop time of 78.6879 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.098 ns/day, 21.858 hours/ns, 12.708 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.307     | 78.307     | 78.307     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047175   | 0.047175   | 0.047175   |   0.0 |  0.06
Output  | 9.4583e-05 | 9.4583e-05 | 9.4583e-05 |   0.0 |  0.00
Modify  | 0.29144    | 0.29144    | 0.29144    |   0.0 |  0.37
Other   |            | 0.04251    |            |       |  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:      310656.0 ave      310656 max      310656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310656
Ave neighs/atom = 77.664000
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 = 313.479452481329, Press = -1.26031857414085
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 = 13 13 13
  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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13832.014   -13832.014   -13996.882   -13996.882    318.95001    318.95001    48094.033    48094.033     1653.843     1653.843 
   27000   -13838.839   -13838.839   -13996.931   -13996.931    305.83834    305.83834     48152.33     48152.33   -190.41656   -190.41656 
Loop time of 78.6751 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.098 ns/day, 21.854 hours/ns, 12.711 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.294     | 78.294     | 78.294     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047002   | 0.047002   | 0.047002   |   0.0 |  0.06
Output  | 0.00011244 | 0.00011244 | 0.00011244 |   0.0 |  0.00
Modify  | 0.29156    | 0.29156    | 0.29156    |   0.0 |  0.37
Other   |            | 0.04253    |            |       |  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:      310722.0 ave      310722 max      310722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310722
Ave neighs/atom = 77.680500
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 = 313.464491906755, Press = -0.265084917602748
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 = 13 13 13
  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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13838.839   -13838.839   -13996.931   -13996.931    305.83834    305.83834     48152.33     48152.33   -190.41656   -190.41656 
   28000   -13832.977   -13832.977   -13994.049   -13994.049    311.60498    311.60498     48166.92     48166.92   -249.49372   -249.49372 
Loop time of 78.6594 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.098 ns/day, 21.850 hours/ns, 12.713 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.279     | 78.279     | 78.279     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046878   | 0.046878   | 0.046878   |   0.0 |  0.06
Output  | 0.0001005  | 0.0001005  | 0.0001005  |   0.0 |  0.00
Modify  | 0.29107    | 0.29107    | 0.29107    |   0.0 |  0.37
Other   |            | 0.04236    |            |       |  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:      310522.0 ave      310522 max      310522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310522
Ave neighs/atom = 77.630500
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 = 313.426012828148, Press = -2.02539794367675
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 = 13 13 13
  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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13832.977   -13832.977   -13994.049   -13994.049    311.60498    311.60498     48166.92     48166.92   -249.49372   -249.49372 
   29000   -13838.344   -13838.344   -14000.274   -14000.274    313.26493    313.26493     48091.17     48091.17    1423.1154    1423.1154 
Loop time of 78.6259 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.099 ns/day, 21.841 hours/ns, 12.718 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.245     | 78.245     | 78.245     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04707    | 0.04707    | 0.04707    |   0.0 |  0.06
Output  | 0.00010576 | 0.00010576 | 0.00010576 |   0.0 |  0.00
Modify  | 0.29099    | 0.29099    | 0.29099    |   0.0 |  0.37
Other   |            | 0.04236    |            |       |  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:      310626.0 ave      310626 max      310626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310626
Ave neighs/atom = 77.656500
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 = 313.38937257694, Press = -1.03064963682197
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 = 13 13 13
  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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13838.344   -13838.344   -14000.274   -14000.274    313.26493    313.26493     48091.17     48091.17    1423.1154    1423.1154 
   30000   -13831.689   -13831.689    -13991.67    -13991.67    309.49437    309.49437    48225.647    48225.647   -1697.6699   -1697.6699 
Loop time of 78.6704 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.098 ns/day, 21.853 hours/ns, 12.711 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.29      | 78.29      | 78.29      |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047306   | 0.047306   | 0.047306   |   0.0 |  0.06
Output  | 9.9193e-05 | 9.9193e-05 | 9.9193e-05 |   0.0 |  0.00
Modify  | 0.2902     | 0.2902     | 0.2902     |   0.0 |  0.37
Other   |            | 0.04226    |            |       |  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:      310894.0 ave      310894 max      310894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310894
Ave neighs/atom = 77.723500
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 = 313.372723232564, Press = 1.12942349263511
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 = 13 13 13
  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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13831.689   -13831.689    -13991.67    -13991.67    309.49437    309.49437    48225.647    48225.647   -1697.6699   -1697.6699 
   31000   -13833.725   -13833.725   -13994.868   -13994.868    311.74262    311.74262    48160.829    48160.829   -61.836921   -61.836921 
Loop time of 78.5683 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.100 ns/day, 21.825 hours/ns, 12.728 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.188     | 78.188     | 78.188     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047102   | 0.047102   | 0.047102   |   0.0 |  0.06
Output  | 0.00010084 | 0.00010084 | 0.00010084 |   0.0 |  0.00
Modify  | 0.29073    | 0.29073    | 0.29073    |   0.0 |  0.37
Other   |            | 0.04242    |            |       |  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:      310534.0 ave      310534 max      310534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310534
Ave neighs/atom = 77.633500
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 = 313.411687605455, Press = -3.15398138064659
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 = 13 13 13
  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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13833.725   -13833.725   -13994.868   -13994.868    311.74262    311.74262    48160.829    48160.829   -61.836921   -61.836921 
   32000   -13831.774   -13831.774   -13996.261   -13996.261    318.21006    318.21006    48136.344    48136.344    526.55688    526.55688 
Loop time of 78.6495 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.099 ns/day, 21.847 hours/ns, 12.715 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.269     | 78.269     | 78.269     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047127   | 0.047127   | 0.047127   |   0.0 |  0.06
Output  | 0.00010234 | 0.00010234 | 0.00010234 |   0.0 |  0.00
Modify  | 0.29119    | 0.29119    | 0.29119    |   0.0 |  0.37
Other   |            | 0.04246    |            |       |  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:      310628.0 ave      310628 max      310628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310628
Ave neighs/atom = 77.657000
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 = 313.40047163461, Press = -0.230381161854111
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 = 13 13 13
  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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13831.774   -13831.774   -13996.261   -13996.261    318.21006    318.21006    48136.344    48136.344    526.55688    526.55688 
   33000   -13838.794   -13838.794   -13999.483   -13999.483    310.86437    310.86437    48184.401    48184.401   -1267.5554   -1267.5554 
Loop time of 78.6081 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.099 ns/day, 21.836 hours/ns, 12.721 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.227     | 78.227     | 78.227     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046949   | 0.046949   | 0.046949   |   0.0 |  0.06
Output  | 0.00010084 | 0.00010084 | 0.00010084 |   0.0 |  0.00
Modify  | 0.29138    | 0.29138    | 0.29138    |   0.0 |  0.37
Other   |            | 0.04251    |            |       |  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:      310654.0 ave      310654 max      310654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310654
Ave neighs/atom = 77.663500
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 = 313.34464128693, Press = -0.97406460881366
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 = 13 13 13
  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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13838.794   -13838.794   -13999.483   -13999.483    310.86437    310.86437    48184.401    48184.401   -1267.5554   -1267.5554 
   34000   -13835.385   -13835.385   -13997.242   -13997.242    313.12276    313.12276    48130.171    48130.171    614.62989    614.62989 
Loop time of 78.6744 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.098 ns/day, 21.854 hours/ns, 12.711 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.293     | 78.293     | 78.293     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04706    | 0.04706    | 0.04706    |   0.0 |  0.06
Output  | 9.8061e-05 | 9.8061e-05 | 9.8061e-05 |   0.0 |  0.00
Modify  | 0.29124    | 0.29124    | 0.29124    |   0.0 |  0.37
Other   |            | 0.04249    |            |       |  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:      310730.0 ave      310730 max      310730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310730
Ave neighs/atom = 77.682500
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 = 313.356674724171, Press = -2.23836540125615
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 = 13 13 13
  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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13835.385   -13835.385   -13997.242   -13997.242    313.12276    313.12276    48130.171    48130.171    614.62989    614.62989 
   35000   -13830.827   -13830.827   -13995.433   -13995.433    318.44243    318.44243    48115.136    48115.136    1147.2769    1147.2769 
Loop time of 78.6865 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.098 ns/day, 21.857 hours/ns, 12.709 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.306     | 78.306     | 78.306     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04703    | 0.04703    | 0.04703    |   0.0 |  0.06
Output  | 0.0001001  | 0.0001001  | 0.0001001  |   0.0 |  0.00
Modify  | 0.29113    | 0.29113    | 0.29113    |   0.0 |  0.37
Other   |            | 0.04259    |            |       |  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:      310880.0 ave      310880 max      310880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310880
Ave neighs/atom = 77.720000
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 = 313.344537613465, Press = 3.08117387935431
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 = 13 13 13
  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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -13830.827   -13830.827   -13995.433   -13995.433    318.44243    318.44243    48115.136    48115.136    1147.2769    1147.2769 
   36000   -13836.893   -13836.893   -13992.788   -13992.788     301.5895     301.5895    48220.704    48220.704   -1687.3002   -1687.3002 
Loop time of 78.683 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.098 ns/day, 21.856 hours/ns, 12.709 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.302     | 78.302     | 78.302     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04691    | 0.04691    | 0.04691    |   0.0 |  0.06
Output  | 9.9185e-05 | 9.9185e-05 | 9.9185e-05 |   0.0 |  0.00
Modify  | 0.29128    | 0.29128    | 0.29128    |   0.0 |  0.37
Other   |            | 0.04258    |            |       |  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:      310716.0 ave      310716 max      310716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310716
Ave neighs/atom = 77.679000
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 = 313.355371127342, Press = -1.87634870406973
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 = 13 13 13
  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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -13836.893   -13836.893   -13992.788   -13992.788     301.5895     301.5895    48220.704    48220.704   -1687.3002   -1687.3002 
   37000   -13830.995   -13830.995    -13995.54    -13995.54    318.32258    318.32258    48118.756    48118.756     1125.413     1125.413 
Loop time of 78.5747 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.100 ns/day, 21.826 hours/ns, 12.727 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.195     | 78.195     | 78.195     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046825   | 0.046825   | 0.046825   |   0.0 |  0.06
Output  | 0.00010671 | 0.00010671 | 0.00010671 |   0.0 |  0.00
Modify  | 0.29056    | 0.29056    | 0.29056    |   0.0 |  0.37
Other   |            | 0.04235    |            |       |  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:      310554.0 ave      310554 max      310554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310554
Ave neighs/atom = 77.638500
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 = 313.34166496826, Press = -0.956307874361075
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 = 13 13 13
  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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -13830.995   -13830.995    -13995.54    -13995.54    318.32258    318.32258    48118.756    48118.756     1125.413     1125.413 
   38000   -13838.036   -13838.036   -13999.632   -13999.632    312.61827    312.61827    48175.598    48175.598   -1000.7954   -1000.7954 
Loop time of 78.6793 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.098 ns/day, 21.855 hours/ns, 12.710 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.299     | 78.299     | 78.299     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046888   | 0.046888   | 0.046888   |   0.0 |  0.06
Output  | 0.00010045 | 0.00010045 | 0.00010045 |   0.0 |  0.00
Modify  | 0.29066    | 0.29066    | 0.29066    |   0.0 |  0.37
Other   |            | 0.0423     |            |       |  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:      310720.0 ave      310720 max      310720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310720
Ave neighs/atom = 77.680000
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
48154.9395394377

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0