# 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 3.521391749382019*${_u_distance}
variable latticeconst_converted equal 3.521391749382019*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52139174938202
Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213917 35.213917 35.213917)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213917 35.213917 35.213917)
  create_atoms CPU = 0.002 seconds

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

kim_interactions Ni

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

kim interactions Ni
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_LeeShimBaskes_2003_Ni__MO_000553624872_000
pair_coeff * * Ni
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43665.9614516893    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9614516893/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9614516893/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9614516893/(1*1*${_u_distance})
variable      V0_metal equal 43665.9614516893/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43665.9614516893*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43665.9614516893 Angstroms^3

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

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_000553624872_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17627.791   -17627.791       -17800       -17800       333.15       333.15    43665.961    43665.961    4212.4372    4212.4372 
    1000   -17443.869   -17443.869   -17624.378   -17624.378    349.20584    349.20584    44225.061    44225.061   -853.81285   -853.81285 
Loop time of 133.46 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.647 ns/day, 37.072 hours/ns, 7.493 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 133.03     | 133.03     | 133.03     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054814   | 0.054814   | 0.054814   |   0.0 |  0.04
Output  | 0.0002999  | 0.0002999  | 0.0002999  |   0.0 |  0.00
Modify  | 0.32362    | 0.32362    | 0.32362    |   0.0 |  0.24
Other   |            | 0.05331    |            |       |  0.04

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

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17443.869   -17443.869   -17624.378   -17624.378    349.20584    349.20584    44225.061    44225.061   -853.81285   -853.81285 
    2000   -17454.609   -17454.609    -17623.77    -17623.77    327.25301    327.25301     44222.94     44222.94   -887.66414   -887.66414 
Loop time of 139.085 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.621 ns/day, 38.635 hours/ns, 7.190 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    | 138.66     | 138.66     | 138.66     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052743   | 0.052743   | 0.052743   |   0.0 |  0.04
Output  | 0.00013436 | 0.00013436 | 0.00013436 |   0.0 |  0.00
Modify  | 0.32067    | 0.32067    | 0.32067    |   0.0 |  0.23
Other   |            | 0.05387    |            |       |  0.04

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:      314176.0 ave      314176 max      314176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314176
Ave neighs/atom = 78.544000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17454.609   -17454.609    -17623.77    -17623.77    327.25301    327.25301     44222.94     44222.94   -887.66414   -887.66414 
    3000   -17453.858   -17453.858   -17622.126   -17622.126    325.52599    325.52599    44191.003    44191.003    523.13201    523.13201 
Loop time of 131.143 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.659 ns/day, 36.429 hours/ns, 7.625 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    | 130.73     | 130.73     | 130.73     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050947   | 0.050947   | 0.050947   |   0.0 |  0.04
Output  | 0.00013138 | 0.00013138 | 0.00013138 |   0.0 |  0.00
Modify  | 0.30437    | 0.30437    | 0.30437    |   0.0 |  0.23
Other   |            | 0.05427    |            |       |  0.04

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:      314264.0 ave      314264 max      314264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314264
Ave neighs/atom = 78.566000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17453.858   -17453.858   -17622.126   -17622.126    325.52599    325.52599    44191.003    44191.003    523.13201    523.13201 
    4000   -17450.643   -17450.643   -17625.437   -17625.437    338.15071    338.15071    44188.212    44188.212     514.1274     514.1274 
Loop time of 126.758 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.682 ns/day, 35.211 hours/ns, 7.889 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    | 126.37     | 126.37     | 126.37     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048626   | 0.048626   | 0.048626   |   0.0 |  0.04
Output  | 0.00024125 | 0.00024125 | 0.00024125 |   0.0 |  0.00
Modify  | 0.2874     | 0.2874     | 0.2874     |   0.0 |  0.23
Other   |            | 0.04666    |            |       |  0.04

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:      314394.0 ave      314394 max      314394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314394
Ave neighs/atom = 78.598500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17450.643   -17450.643   -17625.437   -17625.437    338.15071    338.15071    44188.212    44188.212     514.1274     514.1274 
    5000   -17455.811   -17455.811   -17624.511   -17624.511    326.36331    326.36331    44199.096    44199.096    24.890837    24.890837 
Loop time of 125.913 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.686 ns/day, 34.976 hours/ns, 7.942 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    | 125.53     | 125.53     | 125.53     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0476     | 0.0476     | 0.0476     |   0.0 |  0.04
Output  | 9.4718e-05 | 9.4718e-05 | 9.4718e-05 |   0.0 |  0.00
Modify  | 0.28527    | 0.28527    | 0.28527    |   0.0 |  0.23
Other   |            | 0.04581    |            |       |  0.04

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:      314146.0 ave      314146 max      314146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314146
Ave neighs/atom = 78.536500
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 = 330.186923810882, Press = -457.136201813005
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17455.811   -17455.811   -17624.511   -17624.511    326.36331    326.36331    44199.096    44199.096    24.890837    24.890837 
    6000   -17449.586   -17449.586   -17623.112   -17623.112    335.69746    335.69746    44248.817    44248.817   -1803.0239   -1803.0239 
Loop time of 127.764 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.676 ns/day, 35.490 hours/ns, 7.827 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    | 127.37     | 127.37     | 127.37     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047997   | 0.047997   | 0.047997   |   0.0 |  0.04
Output  | 9.9868e-05 | 9.9868e-05 | 9.9868e-05 |   0.0 |  0.00
Modify  | 0.2981     | 0.2981     | 0.2981     |   0.0 |  0.23
Other   |            | 0.04639    |            |       |  0.04

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:      314320.0 ave      314320 max      314320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314320
Ave neighs/atom = 78.580000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.693656444663, Press = -17.2364874513725
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17449.586   -17449.586   -17623.112   -17623.112    335.69746    335.69746    44248.817    44248.817   -1803.0239   -1803.0239 
    7000   -17455.624   -17455.624   -17627.618   -17627.618    332.73396    332.73396     44179.77     44179.77    565.99765    565.99765 
Loop time of 125.866 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.686 ns/day, 34.963 hours/ns, 7.945 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    | 125.48     | 125.48     | 125.48     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047174   | 0.047174   | 0.047174   |   0.0 |  0.04
Output  | 0.00010338 | 0.00010338 | 0.00010338 |   0.0 |  0.00
Modify  | 0.29241    | 0.29241    | 0.29241    |   0.0 |  0.23
Other   |            | 0.04562    |            |       |  0.04

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:      314202.0 ave      314202 max      314202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314202
Ave neighs/atom = 78.550500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.979382304788, Press = 29.8156574420773
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17455.624   -17455.624   -17627.618   -17627.618    332.73396    332.73396     44179.77     44179.77    565.99765    565.99765 
    8000   -17451.898   -17451.898   -17625.065   -17625.065    335.00257    335.00257    44135.688    44135.688    2684.7653    2684.7653 
Loop time of 125.55 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.688 ns/day, 34.875 hours/ns, 7.965 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    | 125.16     | 125.16     | 125.16     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047399   | 0.047399   | 0.047399   |   0.0 |  0.04
Output  | 9.7375e-05 | 9.7375e-05 | 9.7375e-05 |   0.0 |  0.00
Modify  | 0.29174    | 0.29174    | 0.29174    |   0.0 |  0.23
Other   |            | 0.04545    |            |       |  0.04

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:      314246.0 ave      314246 max      314246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314246
Ave neighs/atom = 78.561500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.92683941022, Press = -9.08733232853298
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17451.898   -17451.898   -17625.065   -17625.065    335.00257    335.00257    44135.688    44135.688    2684.7653    2684.7653 
    9000   -17456.684   -17456.684   -17628.358   -17628.358      332.115      332.115    44195.006    44195.006   -156.43446   -156.43446 
Loop time of 126.158 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.685 ns/day, 35.044 hours/ns, 7.927 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    | 125.77     | 125.77     | 125.77     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047509   | 0.047509   | 0.047509   |   0.0 |  0.04
Output  | 9.9383e-05 | 9.9383e-05 | 9.9383e-05 |   0.0 |  0.00
Modify  | 0.29203    | 0.29203    | 0.29203    |   0.0 |  0.23
Other   |            | 0.04564    |            |       |  0.04

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:      314310.0 ave      314310 max      314310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314310
Ave neighs/atom = 78.577500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.605832439796, Press = -14.2747670839107
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17456.684   -17456.684   -17628.358   -17628.358      332.115      332.115    44195.006    44195.006   -156.43446   -156.43446 
   10000   -17452.312   -17452.312   -17623.316   -17623.316     330.8186     330.8186    44217.769    44217.769   -676.64808   -676.64808 
Loop time of 126.692 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.682 ns/day, 35.192 hours/ns, 7.893 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    | 126.3      | 126.3      | 126.3      |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047642   | 0.047642   | 0.047642   |   0.0 |  0.04
Output  | 9.9959e-05 | 9.9959e-05 | 9.9959e-05 |   0.0 |  0.00
Modify  | 0.29429    | 0.29429    | 0.29429    |   0.0 |  0.23
Other   |            | 0.04588    |            |       |  0.04

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:      314172.0 ave      314172 max      314172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314172
Ave neighs/atom = 78.543000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.757071773803, Press = -3.69141281941411
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17452.312   -17452.312   -17623.316   -17623.316     330.8186     330.8186    44217.769    44217.769   -676.64808   -676.64808 
   11000   -17457.389   -17457.389   -17627.562   -17627.562    329.21121    329.21121    44188.626    44188.626    59.218249    59.218249 
Loop time of 126.34 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.684 ns/day, 35.094 hours/ns, 7.915 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    | 125.95     | 125.95     | 125.95     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04741    | 0.04741    | 0.04741    |   0.0 |  0.04
Output  | 9.8179e-05 | 9.8179e-05 | 9.8179e-05 |   0.0 |  0.00
Modify  | 0.29315    | 0.29315    | 0.29315    |   0.0 |  0.23
Other   |            | 0.04602    |            |       |  0.04

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:      314192.0 ave      314192 max      314192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314192
Ave neighs/atom = 78.548000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.000109649887, Press = -1.13019684351472
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17457.389   -17457.389   -17627.562   -17627.562    329.21121    329.21121    44188.626    44188.626    59.218249    59.218249 
   12000   -17454.022   -17454.022   -17626.766   -17626.766    334.18528    334.18528    44156.711    44156.711    1604.4288    1604.4288 
Loop time of 126.745 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.682 ns/day, 35.207 hours/ns, 7.890 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    | 126.36     | 126.36     | 126.36     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048127   | 0.048127   | 0.048127   |   0.0 |  0.04
Output  | 9.7018e-05 | 9.7018e-05 | 9.7018e-05 |   0.0 |  0.00
Modify  | 0.29421    | 0.29421    | 0.29421    |   0.0 |  0.23
Other   |            | 0.04588    |            |       |  0.04

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:      314254.0 ave      314254 max      314254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314254
Ave neighs/atom = 78.563500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.948507778441, Press = -2.28746135986722
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17454.022   -17454.022   -17626.766   -17626.766    334.18528    334.18528    44156.711    44156.711    1604.4288    1604.4288 
   13000   -17452.456   -17452.456   -17620.794   -17620.794    325.66126    325.66126     44201.93     44201.93    281.17084    281.17084 
Loop time of 126.291 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.684 ns/day, 35.081 hours/ns, 7.918 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    | 125.91     | 125.91     | 125.91     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047352   | 0.047352   | 0.047352   |   0.0 |  0.04
Output  | 9.5665e-05 | 9.5665e-05 | 9.5665e-05 |   0.0 |  0.00
Modify  | 0.2928     | 0.2928     | 0.2928     |   0.0 |  0.23
Other   |            | 0.04551    |            |       |  0.04

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:      314280.0 ave      314280 max      314280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314280
Ave neighs/atom = 78.570000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.693859605526, Press = -11.5214088094794
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17452.456   -17452.456   -17620.794   -17620.794    325.66126    325.66126     44201.93     44201.93    281.17084    281.17084 
   14000   -17458.591   -17458.591   -17626.777   -17626.777    325.36615    325.36615    44248.172    44248.172   -2250.8471   -2250.8471 
Loop time of 126.264 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.684 ns/day, 35.073 hours/ns, 7.920 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    | 125.88     | 125.88     | 125.88     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047619   | 0.047619   | 0.047619   |   0.0 |  0.04
Output  | 9.5867e-05 | 9.5867e-05 | 9.5867e-05 |   0.0 |  0.00
Modify  | 0.29344    | 0.29344    | 0.29344    |   0.0 |  0.23
Other   |            | 0.04593    |            |       |  0.04

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:      314184.0 ave      314184 max      314184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314184
Ave neighs/atom = 78.546000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.651327089665, Press = -1.23632480361049
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17458.591   -17458.591   -17626.777   -17626.777    325.36615    325.36615    44248.172    44248.172   -2250.8471   -2250.8471 
   15000   -17451.531   -17451.531   -17623.065   -17623.065    331.84428    331.84428    44186.336    44186.336    782.25908    782.25908 
Loop time of 126.545 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.683 ns/day, 35.151 hours/ns, 7.902 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    | 126.16     | 126.16     | 126.16     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047619   | 0.047619   | 0.047619   |   0.0 |  0.04
Output  | 9.7806e-05 | 9.7806e-05 | 9.7806e-05 |   0.0 |  0.00
Modify  | 0.29427    | 0.29427    | 0.29427    |   0.0 |  0.23
Other   |            | 0.04554    |            |       |  0.04

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:      313970.0 ave      313970 max      313970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313970
Ave neighs/atom = 78.492500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.669903572749, Press = 1.76233896207171
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17451.531   -17451.531   -17623.065   -17623.065    331.84428    331.84428    44186.336    44186.336    782.25908    782.25908 
   16000   -17448.821   -17448.821    -17623.79    -17623.79    338.48952    338.48952    44197.059    44197.059    364.82607    364.82607 
Loop time of 125.928 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.686 ns/day, 34.980 hours/ns, 7.941 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    | 125.54     | 125.54     | 125.54     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047236   | 0.047236   | 0.047236   |   0.0 |  0.04
Output  | 0.00010041 | 0.00010041 | 0.00010041 |   0.0 |  0.00
Modify  | 0.29388    | 0.29388    | 0.29388    |   0.0 |  0.23
Other   |            | 0.04559    |            |       |  0.04

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:      314350.0 ave      314350 max      314350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314350
Ave neighs/atom = 78.587500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.697826534077, Press = -2.50217098053894
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17448.821   -17448.821    -17623.79    -17623.79    338.48952    338.48952    44197.059    44197.059    364.82607    364.82607 
   17000   -17451.423   -17451.423   -17623.628   -17623.628    333.14268    333.14268    44203.221    44203.221    8.2306477    8.2306477 
Loop time of 126.186 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.685 ns/day, 35.052 hours/ns, 7.925 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    | 125.8      | 125.8      | 125.8      |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047641   | 0.047641   | 0.047641   |   0.0 |  0.04
Output  | 9.7823e-05 | 9.7823e-05 | 9.7823e-05 |   0.0 |  0.00
Modify  | 0.29425    | 0.29425    | 0.29425    |   0.0 |  0.23
Other   |            | 0.04566    |            |       |  0.04

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:      314160.0 ave      314160 max      314160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314160
Ave neighs/atom = 78.540000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.636011098923, Press = -1.51190406636109
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17451.423   -17451.423   -17623.628   -17623.628    333.14268    333.14268    44203.221    44203.221    8.2306477    8.2306477 
   18000   -17459.634   -17459.634   -17626.973   -17626.973    323.72908    323.72908     44179.73     44179.73    529.44875    529.44875 
Loop time of 126.109 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.685 ns/day, 35.030 hours/ns, 7.930 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    | 125.72     | 125.72     | 125.72     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047466   | 0.047466   | 0.047466   |   0.0 |  0.04
Output  | 9.8241e-05 | 9.8241e-05 | 9.8241e-05 |   0.0 |  0.00
Modify  | 0.29462    | 0.29462    | 0.29462    |   0.0 |  0.23
Other   |            | 0.04566    |            |       |  0.04

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:      314252.0 ave      314252 max      314252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314252
Ave neighs/atom = 78.563000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.532230312346, Press = -1.93655647480895
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17459.634   -17459.634   -17626.973   -17626.973    323.72908    323.72908     44179.73     44179.73    529.44875    529.44875 
   19000   -17453.926   -17453.926   -17623.297   -17623.297    327.66106    327.66106    44198.205    44198.205    121.71712    121.71712 
Loop time of 125.835 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.687 ns/day, 34.954 hours/ns, 7.947 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    | 125.45     | 125.45     | 125.45     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04754    | 0.04754    | 0.04754    |   0.0 |  0.04
Output  | 0.00010465 | 0.00010465 | 0.00010465 |   0.0 |  0.00
Modify  | 0.29413    | 0.29413    | 0.29413    |   0.0 |  0.23
Other   |            | 0.04538    |            |       |  0.04

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:      314148.0 ave      314148 max      314148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314148
Ave neighs/atom = 78.537000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.529608610282, Press = -2.0233904324105
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17453.926   -17453.926   -17623.297   -17623.297    327.66106    327.66106    44198.205    44198.205    121.71712    121.71712 
   20000   -17452.771   -17452.771   -17625.313   -17625.313    333.79434    333.79434    44195.712    44195.712    141.98713    141.98713 
Loop time of 126.034 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.686 ns/day, 35.009 hours/ns, 7.934 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    | 125.65     | 125.65     | 125.65     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047401   | 0.047401   | 0.047401   |   0.0 |  0.04
Output  | 9.6075e-05 | 9.6075e-05 | 9.6075e-05 |   0.0 |  0.00
Modify  | 0.29464    | 0.29464    | 0.29464    |   0.0 |  0.23
Other   |            | 0.04571    |            |       |  0.04

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:      314256.0 ave      314256 max      314256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314256
Ave neighs/atom = 78.564000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.579366700717, Press = -2.18544025338991
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17452.771   -17452.771   -17625.313   -17625.313    333.79434    333.79434    44195.712    44195.712    141.98713    141.98713 
   21000   -17452.397   -17452.397   -17625.856   -17625.856    335.56788    335.56788    44216.404    44216.404   -829.24866   -829.24866 
Loop time of 125.472 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.689 ns/day, 34.853 hours/ns, 7.970 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    | 125.08     | 125.08     | 125.08     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047239   | 0.047239   | 0.047239   |   0.0 |  0.04
Output  | 9.7805e-05 | 9.7805e-05 | 9.7805e-05 |   0.0 |  0.00
Modify  | 0.29451    | 0.29451    | 0.29451    |   0.0 |  0.23
Other   |            | 0.04567    |            |       |  0.04

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:      314142.0 ave      314142 max      314142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314142
Ave neighs/atom = 78.535500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.627178144186, Press = -2.78752657008094
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17452.397   -17452.397   -17625.856   -17625.856    335.56788    335.56788    44216.404    44216.404   -829.24866   -829.24866 
   22000   -17454.709   -17454.709   -17623.264   -17623.264    326.07959    326.07959    44228.262    44228.262   -1149.6837   -1149.6837 
Loop time of 125.509 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.688 ns/day, 34.864 hours/ns, 7.968 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    | 125.12     | 125.12     | 125.12     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047195   | 0.047195   | 0.047195   |   0.0 |  0.04
Output  | 9.9279e-05 | 9.9279e-05 | 9.9279e-05 |   0.0 |  0.00
Modify  | 0.29311    | 0.29311    | 0.29311    |   0.0 |  0.23
Other   |            | 0.04574    |            |       |  0.04

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:      314220.0 ave      314220 max      314220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314220
Ave neighs/atom = 78.555000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.717515292271, Press = 0.528577168198339
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17454.709   -17454.709   -17623.264   -17623.264    326.07959    326.07959    44228.262    44228.262   -1149.6837   -1149.6837 
   23000   -17449.386   -17449.386   -17622.706   -17622.706    335.29844    335.29844    44163.164    44163.164    1755.5586    1755.5586 
Loop time of 125.395 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.689 ns/day, 34.832 hours/ns, 7.975 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    | 125.01     | 125.01     | 125.01     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047182   | 0.047182   | 0.047182   |   0.0 |  0.04
Output  | 9.9896e-05 | 9.9896e-05 | 9.9896e-05 |   0.0 |  0.00
Modify  | 0.29336    | 0.29336    | 0.29336    |   0.0 |  0.23
Other   |            | 0.04573    |            |       |  0.04

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:      314130.0 ave      314130 max      314130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314130
Ave neighs/atom = 78.532500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.836323772256, Press = 0.521837173118313
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17449.386   -17449.386   -17622.706   -17622.706    335.29844    335.29844    44163.164    44163.164    1755.5586    1755.5586 
   24000   -17450.096   -17450.096   -17622.703   -17622.703    333.92005    333.92005    44171.977    44171.977    1343.1446    1343.1446 
Loop time of 125.289 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.690 ns/day, 34.803 hours/ns, 7.982 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    | 124.9      | 124.9      | 124.9      |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04729    | 0.04729    | 0.04729    |   0.0 |  0.04
Output  | 9.9691e-05 | 9.9691e-05 | 9.9691e-05 |   0.0 |  0.00
Modify  | 0.29329    | 0.29329    | 0.29329    |   0.0 |  0.23
Other   |            | 0.04574    |            |       |  0.04

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:      314296.0 ave      314296 max      314296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314296
Ave neighs/atom = 78.574000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.860452321009, Press = -3.83736211554568
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17450.096   -17450.096   -17622.703   -17622.703    333.92005    333.92005    44171.977    44171.977    1343.1446    1343.1446 
   25000   -17460.303   -17460.303   -17631.132   -17631.132    330.48037    330.48037     44226.19     44226.19    -1826.065    -1826.065 
Loop time of 125.379 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.689 ns/day, 34.827 hours/ns, 7.976 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    | 124.99     | 124.99     | 124.99     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047064   | 0.047064   | 0.047064   |   0.0 |  0.04
Output  | 0.00010054 | 0.00010054 | 0.00010054 |   0.0 |  0.00
Modify  | 0.29377    | 0.29377    | 0.29377    |   0.0 |  0.23
Other   |            | 0.04613    |            |       |  0.04

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:      314258.0 ave      314258 max      314258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314258
Ave neighs/atom = 78.564500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.796276534847, Press = -2.64970488509281
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17460.303   -17460.303   -17631.132   -17631.132    330.48037    330.48037     44226.19     44226.19    -1826.065    -1826.065 
   26000    -17452.22    -17452.22   -17627.994   -17627.994    340.04785    340.04785     44217.03     44217.03   -1023.0565   -1023.0565 
Loop time of 125.1 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.691 ns/day, 34.750 hours/ns, 7.994 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    | 124.72     | 124.72     | 124.72     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046675   | 0.046675   | 0.046675   |   0.0 |  0.04
Output  | 9.2224e-05 | 9.2224e-05 | 9.2224e-05 |   0.0 |  0.00
Modify  | 0.28994    | 0.28994    | 0.28994    |   0.0 |  0.23
Other   |            | 0.04441    |            |       |  0.04

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:      314030.0 ave      314030 max      314030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314030
Ave neighs/atom = 78.507500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.755768587188, Press = -0.36837274879381
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -17452.22    -17452.22   -17627.994   -17627.994    340.04785    340.04785     44217.03     44217.03   -1023.0565   -1023.0565 
   27000   -17453.059   -17453.059   -17624.369   -17624.369    331.41096    331.41096     44187.69     44187.69    572.08231    572.08231 
Loop time of 124.879 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.692 ns/day, 34.689 hours/ns, 8.008 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    | 124.5      | 124.5      | 124.5      |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046193   | 0.046193   | 0.046193   |   0.0 |  0.04
Output  | 9.4328e-05 | 9.4328e-05 | 9.4328e-05 |   0.0 |  0.00
Modify  | 0.28533    | 0.28533    | 0.28533    |   0.0 |  0.23
Other   |            | 0.04313    |            |       |  0.03

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:      314076.0 ave      314076 max      314076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314076
Ave neighs/atom = 78.519000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.723127845772, Press = -0.718677408399856
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17453.059   -17453.059   -17624.369   -17624.369    331.41096    331.41096     44187.69     44187.69    572.08231    572.08231 
   28000   -17455.053   -17455.053   -17628.072   -17628.072    334.71829    334.71829    44193.027    44193.027    15.435767    15.435767 
Loop time of 124.996 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.691 ns/day, 34.721 hours/ns, 8.000 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    | 124.62     | 124.62     | 124.62     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046426   | 0.046426   | 0.046426   |   0.0 |  0.04
Output  | 9.3396e-05 | 9.3396e-05 | 9.3396e-05 |   0.0 |  0.00
Modify  | 0.28477    | 0.28477    | 0.28477    |   0.0 |  0.23
Other   |            | 0.04278    |            |       |  0.03

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:      314252.0 ave      314252 max      314252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314252
Ave neighs/atom = 78.563000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.78680537931, Press = -1.83320468287353
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17455.053   -17455.053   -17628.072   -17628.072    334.71829    334.71829    44193.027    44193.027    15.435767    15.435767 
   29000   -17452.535   -17452.535   -17625.667   -17625.667    334.93548    334.93548    44211.178    44211.178   -517.78737   -517.78737 
Loop time of 124.832 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.692 ns/day, 34.675 hours/ns, 8.011 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    | 124.46     | 124.46     | 124.46     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046587   | 0.046587   | 0.046587   |   0.0 |  0.04
Output  | 9.8295e-05 | 9.8295e-05 | 9.8295e-05 |   0.0 |  0.00
Modify  | 0.28433    | 0.28433    | 0.28433    |   0.0 |  0.23
Other   |            | 0.04265    |            |       |  0.03

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:      314162.0 ave      314162 max      314162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314162
Ave neighs/atom = 78.540500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.802607680541, Press = -1.29839476214772
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17452.535   -17452.535   -17625.667   -17625.667    334.93548    334.93548    44211.178    44211.178   -517.78737   -517.78737 
   30000   -17459.195   -17459.195    -17628.44    -17628.44    327.41617    327.41617    44189.982    44189.982   -57.412496   -57.412496 
Loop time of 124.652 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.693 ns/day, 34.626 hours/ns, 8.022 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    | 124.28     | 124.28     | 124.28     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046139   | 0.046139   | 0.046139   |   0.0 |  0.04
Output  | 0.00012779 | 0.00012779 | 0.00012779 |   0.0 |  0.00
Modify  | 0.28364    | 0.28364    | 0.28364    |   0.0 |  0.23
Other   |            | 0.04246    |            |       |  0.03

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:      314110.0 ave      314110 max      314110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314110
Ave neighs/atom = 78.527500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.757388780248, Press = -1.40091074143583
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17459.195   -17459.195    -17628.44    -17628.44    327.41617    327.41617    44189.982    44189.982   -57.412496   -57.412496 
   31000   -17450.685   -17450.685   -17624.813   -17624.813    336.86265    336.86265    44201.565    44201.565    -57.49341    -57.49341 
Loop time of 124.811 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.692 ns/day, 34.670 hours/ns, 8.012 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    | 124.44     | 124.44     | 124.44     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046362   | 0.046362   | 0.046362   |   0.0 |  0.04
Output  | 9.2943e-05 | 9.2943e-05 | 9.2943e-05 |   0.0 |  0.00
Modify  | 0.28362    | 0.28362    | 0.28362    |   0.0 |  0.23
Other   |            | 0.04238    |            |       |  0.03

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:      314084.0 ave      314084 max      314084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314084
Ave neighs/atom = 78.521000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.715669738944, Press = -1.22018919327449
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17450.685   -17450.685   -17624.813   -17624.813    336.86265    336.86265    44201.565    44201.565    -57.49341    -57.49341 
   32000   -17447.244   -17447.244   -17622.939   -17622.939    339.89308    339.89308    44224.399    44224.399    -702.1312    -702.1312 
Loop time of 125.012 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.691 ns/day, 34.725 hours/ns, 7.999 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    | 124.64     | 124.64     | 124.64     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046323   | 0.046323   | 0.046323   |   0.0 |  0.04
Output  | 9.5566e-05 | 9.5566e-05 | 9.5566e-05 |   0.0 |  0.00
Modify  | 0.2839     | 0.2839     | 0.2839     |   0.0 |  0.23
Other   |            | 0.04252    |            |       |  0.03

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:      314116.0 ave      314116 max      314116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314116
Ave neighs/atom = 78.529000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.724358231942, Press = -1.33649493839371
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17447.244   -17447.244   -17622.939   -17622.939    339.89308    339.89308    44224.399    44224.399    -702.1312    -702.1312 
   33000   -17454.059   -17454.059   -17625.897   -17625.897    332.43218    332.43218    44202.322    44202.322   -236.67743   -236.67743 
Loop time of 124.841 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.692 ns/day, 34.678 hours/ns, 8.010 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    | 124.47     | 124.47     | 124.47     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046242   | 0.046242   | 0.046242   |   0.0 |  0.04
Output  | 9.2619e-05 | 9.2619e-05 | 9.2619e-05 |   0.0 |  0.00
Modify  | 0.28415    | 0.28415    | 0.28415    |   0.0 |  0.23
Other   |            | 0.04268    |            |       |  0.03

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:      314196.0 ave      314196 max      314196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314196
Ave neighs/atom = 78.549000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.806581326006, Press = -0.125948641458598
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -17454.059   -17454.059   -17625.897   -17625.897    332.43218    332.43218    44202.322    44202.322   -236.67743   -236.67743 
   34000   -17445.266   -17445.266   -17618.665   -17618.665    335.45162    335.45162    44172.683    44172.683    1821.7825    1821.7825 
Loop time of 124.963 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.691 ns/day, 34.712 hours/ns, 8.002 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    | 124.59     | 124.59     | 124.59     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046193   | 0.046193   | 0.046193   |   0.0 |  0.04
Output  | 9.4278e-05 | 9.4278e-05 | 9.4278e-05 |   0.0 |  0.00
Modify  | 0.28328    | 0.28328    | 0.28328    |   0.0 |  0.23
Other   |            | 0.04235    |            |       |  0.03

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:      314122.0 ave      314122 max      314122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314122
Ave neighs/atom = 78.530500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.874941901477, Press = -1.46458556843177
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17445.266   -17445.266   -17618.665   -17618.665    335.45162    335.45162    44172.683    44172.683    1821.7825    1821.7825 
   35000   -17454.537   -17454.537   -17625.476   -17625.476    330.69226    330.69226    44217.461    44217.461   -857.50579   -857.50579 
Loop time of 125.089 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.691 ns/day, 34.747 hours/ns, 7.994 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    | 124.71     | 124.71     | 124.71     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046517   | 0.046517   | 0.046517   |   0.0 |  0.04
Output  | 9.4102e-05 | 9.4102e-05 | 9.4102e-05 |   0.0 |  0.00
Modify  | 0.28615    | 0.28615    | 0.28615    |   0.0 |  0.23
Other   |            | 0.04326    |            |       |  0.03

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:      314370.0 ave      314370 max      314370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314370
Ave neighs/atom = 78.592500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.927570600679, Press = -3.59355132039659
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -17454.537   -17454.537   -17625.476   -17625.476    330.69226    330.69226    44217.461    44217.461   -857.50579   -857.50579 
   36000    -17454.03    -17454.03   -17626.042   -17626.042    332.76857    332.76857    44252.832    44252.832   -2412.9305   -2412.9305 
Loop time of 124.956 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.691 ns/day, 34.710 hours/ns, 8.003 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    | 124.58     | 124.58     | 124.58     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046148   | 0.046148   | 0.046148   |   0.0 |  0.04
Output  | 9.6538e-05 | 9.6538e-05 | 9.6538e-05 |   0.0 |  0.00
Modify  | 0.28411    | 0.28411    | 0.28411    |   0.0 |  0.23
Other   |            | 0.04261    |            |       |  0.03

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:      314112.0 ave      314112 max      314112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314112
Ave neighs/atom = 78.528000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
44198.3986401339

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0