# 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 5.430545687675476*${_u_distance}
variable latticeconst_converted equal 5.430545687675476*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43054568767548
Lattice spacing in x,y,z = 5.4305457 5.4305457 5.4305457
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 (54.305457 54.305457 54.305457)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.305457 54.305457 54.305457)
  create_atoms CPU = 0.004 seconds

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si

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

kim interactions Si
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_LenoskySadighAlonso_2000_Si__MO_533426548156_001
pair_coeff * * Si
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160151.280490546    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160151.280490546/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160151.280490546/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160151.280490546/(1*1*${_u_distance})
variable      V0_metal equal 160151.280490546/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160151.280490546*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160151.280490546 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_533426548156_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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.677 | 4.677 | 4.677 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36509.899   -36509.899    -36854.36    -36854.36       333.15       333.15    160151.28    160151.28    2297.3495    2297.3495 
    1000    -36116.69    -36116.69   -36460.865   -36460.865    332.87291    332.87291    158396.92    158396.92     214.4868     214.4868 
Loop time of 279.498 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.309 ns/day, 77.638 hours/ns, 3.578 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    | 278.13     | 278.13     | 278.13     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11777    | 0.11777    | 0.11777    |   0.0 |  0.04
Output  | 0.00041341 | 0.00041341 | 0.00041341 |   0.0 |  0.00
Modify  | 1.1299     | 1.1299     | 1.1299     |   0.0 |  0.40
Other   |            | 0.1249     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -36116.69    -36116.69   -36460.865   -36460.865    332.87291    332.87291    158396.92    158396.92     214.4868     214.4868 
    2000   -36154.409   -36154.409   -36494.263   -36494.263    328.69438    328.69438    158520.25    158520.25    407.17252    407.17252 
Loop time of 283.255 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.305 ns/day, 78.682 hours/ns, 3.530 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    | 281.88     | 281.88     | 281.88     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11829    | 0.11829    | 0.11829    |   0.0 |  0.04
Output  | 0.0002544  | 0.0002544  | 0.0002544  |   0.0 |  0.00
Modify  | 1.1283     | 1.1283     | 1.1283     |   0.0 |  0.40
Other   |            | 0.1238     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      390912.0 ave      390912 max      390912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 390912
Ave neighs/atom = 48.864000
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36154.409   -36154.409   -36494.263   -36494.263    328.69438    328.69438    158520.25    158520.25    407.17252    407.17252 
    3000   -36128.334   -36128.334   -36477.266   -36477.266     337.4745     337.4745    158366.17    158366.17    230.80921    230.80921 
Loop time of 266.249 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.325 ns/day, 73.958 hours/ns, 3.756 timesteps/s
98.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 264.92     | 264.92     | 264.92     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11182    | 0.11182    | 0.11182    |   0.0 |  0.04
Output  | 0.00028535 | 0.00028535 | 0.00028535 |   0.0 |  0.00
Modify  | 1.0849     | 1.0849     | 1.0849     |   0.0 |  0.41
Other   |            | 0.1326     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      388140.0 ave      388140 max      388140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388140
Ave neighs/atom = 48.517500
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36128.334   -36128.334   -36477.266   -36477.266     337.4745     337.4745    158366.17    158366.17    230.80921    230.80921 
    4000   -36150.224   -36150.224    -36488.52    -36488.52    327.18736    327.18736    158532.74    158532.74   -46.137569   -46.137569 
Loop time of 262.479 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.329 ns/day, 72.911 hours/ns, 3.810 timesteps/s
98.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 261.1      | 261.1      | 261.1      |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1288     | 0.1288     | 0.1288     |   0.0 |  0.05
Output  | 0.00018554 | 0.00018554 | 0.00018554 |   0.0 |  0.00
Modify  | 1.1054     | 1.1054     | 1.1054     |   0.0 |  0.42
Other   |            | 0.1469     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6726.00 ave        6726 max        6726 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:      391102.0 ave      391102 max      391102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 391102
Ave neighs/atom = 48.887750
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36150.224   -36150.224    -36488.52    -36488.52    327.18736    327.18736    158532.74    158532.74   -46.137569   -46.137569 
    5000    -36130.67    -36130.67    -36477.46    -36477.46    335.40258    335.40258    158328.01    158328.01    645.84298    645.84298 
Loop time of 178.954 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.483 ns/day, 49.709 hours/ns, 5.588 timesteps/s
96.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 178.02     | 178.02     | 178.02     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087073   | 0.087073   | 0.087073   |   0.0 |  0.05
Output  | 0.00014401 | 0.00014401 | 0.00014401 |   0.0 |  0.00
Modify  | 0.74567    | 0.74567    | 0.74567    |   0.0 |  0.42
Other   |            | 0.09874    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6729.00 ave        6729 max        6729 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:      389076.0 ave      389076 max      389076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 389076
Ave neighs/atom = 48.634500
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 = 335.453379643693, Press = 34.113495583191
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -36130.67    -36130.67    -36477.46    -36477.46    335.40258    335.40258    158328.01    158328.01    645.84298    645.84298 
    6000   -36148.109   -36148.109   -36485.973   -36485.973    326.76984    326.76984    158430.17    158430.17    191.22865    191.22865 
Loop time of 172.53 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.501 ns/day, 47.925 hours/ns, 5.796 timesteps/s
97.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 171.58     | 171.58     | 171.58     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070315   | 0.070315   | 0.070315   |   0.0 |  0.04
Output  | 0.00022574 | 0.00022574 | 0.00022574 |   0.0 |  0.00
Modify  | 0.78962    | 0.78962    | 0.78962    |   0.0 |  0.46
Other   |            | 0.09039    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6726.00 ave        6726 max        6726 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:      390598.0 ave      390598 max      390598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 390598
Ave neighs/atom = 48.824750
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 = 333.531502100239, Press = -29.1257771087336
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36148.109   -36148.109   -36485.973   -36485.973    326.76984    326.76984    158430.17    158430.17    191.22865    191.22865 
    7000   -36132.554   -36132.554   -36482.052   -36482.052    338.02153    338.02153    158464.38    158464.38    263.33027    263.33027 
Loop time of 160.372 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.539 ns/day, 44.548 hours/ns, 6.236 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    | 159.51     | 159.51     | 159.51     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067683   | 0.067683   | 0.067683   |   0.0 |  0.04
Output  | 0.00013414 | 0.00013414 | 0.00013414 |   0.0 |  0.00
Modify  | 0.70127    | 0.70127    | 0.70127    |   0.0 |  0.44
Other   |            | 0.08901    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      390002.0 ave      390002 max      390002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 390002
Ave neighs/atom = 48.750250
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 = 333.262596877785, Press = -9.8783022001741
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36132.554   -36132.554   -36482.052   -36482.052    338.02153    338.02153    158464.38    158464.38    263.33027    263.33027 
    8000   -36145.837   -36145.837   -36485.574   -36485.574    328.58133    328.58133    158503.67    158503.67   -335.31889   -335.31889 
Loop time of 188.262 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.459 ns/day, 52.295 hours/ns, 5.312 timesteps/s
98.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 187.24     | 187.24     | 187.24     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079465   | 0.079465   | 0.079465   |   0.0 |  0.04
Output  | 0.00012833 | 0.00012833 | 0.00012833 |   0.0 |  0.00
Modify  | 0.83933    | 0.83933    | 0.83933    |   0.0 |  0.45
Other   |            | 0.1054     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6726.00 ave        6726 max        6726 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:      389678.0 ave      389678 max      389678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 389678
Ave neighs/atom = 48.709750
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 = 333.274374440221, Press = -10.6896024112417
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36145.837   -36145.837   -36485.574   -36485.574    328.58133    328.58133    158503.67    158503.67   -335.31889   -335.31889 
    9000   -36134.024   -36134.024   -36481.121   -36481.121    335.69893    335.69893    158583.93    158583.93   -473.37746   -473.37746 
Loop time of 273.868 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.315 ns/day, 76.075 hours/ns, 3.651 timesteps/s
96.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 272.34     | 272.34     | 272.34     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13647    | 0.13647    | 0.13647    |   0.0 |  0.05
Output  | 0.00022403 | 0.00022403 | 0.00022403 |   0.0 |  0.00
Modify  | 1.2152     | 1.2152     | 1.2152     |   0.0 |  0.44
Other   |            | 0.1752     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      389844.0 ave      389844 max      389844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 389844
Ave neighs/atom = 48.730500
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 = 333.211051041792, Press = 2.89312028608976
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36134.024   -36134.024   -36481.121   -36481.121    335.69893    335.69893    158583.93    158583.93   -473.37746   -473.37746 
   10000   -36146.033   -36146.033   -36489.108   -36489.108    331.80892    331.80892    158470.84    158470.84    80.780313    80.780313 
Loop time of 260.683 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.331 ns/day, 72.412 hours/ns, 3.836 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    | 259.26     | 259.26     | 259.26     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11745    | 0.11745    | 0.11745    |   0.0 |  0.05
Output  | 0.00024046 | 0.00024046 | 0.00024046 |   0.0 |  0.00
Modify  | 1.1568     | 1.1568     | 1.1568     |   0.0 |  0.44
Other   |            | 0.1503     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      389170.0 ave      389170 max      389170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 389170
Ave neighs/atom = 48.646250
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 = 333.241238267713, Press = 1.3054811316074
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36146.033   -36146.033   -36489.108   -36489.108    331.80892    331.80892    158470.84    158470.84    80.780313    80.780313 
   11000   -36131.684   -36131.684    -36479.15    -36479.15    336.05612    336.05612    158527.06    158527.06   -315.19341   -315.19341 
Loop time of 271.78 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.318 ns/day, 75.494 hours/ns, 3.679 timesteps/s
98.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 270.3      | 270.3      | 270.3      |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12224    | 0.12224    | 0.12224    |   0.0 |  0.04
Output  | 0.00024762 | 0.00024762 | 0.00024762 |   0.0 |  0.00
Modify  | 1.1969     | 1.1969     | 1.1969     |   0.0 |  0.44
Other   |            | 0.1573     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6727.00 ave        6727 max        6727 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:      389640.0 ave      389640 max      389640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 389640
Ave neighs/atom = 48.705000
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 = 333.286846082914, Press = 0.812920694665733
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36131.684   -36131.684    -36479.15    -36479.15    336.05612    336.05612    158527.06    158527.06   -315.19341   -315.19341 
   12000   -36143.378   -36143.378   -36489.483   -36489.483    334.73975    334.73975    158453.25    158453.25    164.50849    164.50849 
Loop time of 201.835 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.428 ns/day, 56.065 hours/ns, 4.955 timesteps/s
99.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 200.7      | 200.7      | 200.7      |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087815   | 0.087815   | 0.087815   |   0.0 |  0.04
Output  | 0.00015456 | 0.00015456 | 0.00015456 |   0.0 |  0.00
Modify  | 0.91261    | 0.91261    | 0.91261    |   0.0 |  0.45
Other   |            | 0.1385     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6727.00 ave        6727 max        6727 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:      389906.0 ave      389906 max      389906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 389906
Ave neighs/atom = 48.738250
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 = 333.336719935698, Press = 0.261331970455622
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36143.378   -36143.378   -36489.483   -36489.483    334.73975    334.73975    158453.25    158453.25    164.50849    164.50849 
   13000   -36135.994   -36135.994   -36480.808   -36480.808    333.49062    333.49062    158569.66    158569.66   -609.16344   -609.16344 
Loop time of 182.023 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.475 ns/day, 50.562 hours/ns, 5.494 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 181.05     | 181.05     | 181.05     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075347   | 0.075347   | 0.075347   |   0.0 |  0.04
Output  | 0.00013999 | 0.00013999 | 0.00013999 |   0.0 |  0.00
Modify  | 0.79326    | 0.79326    | 0.79326    |   0.0 |  0.44
Other   |            | 0.1004     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6726.00 ave        6726 max        6726 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:      389734.0 ave      389734 max      389734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 389734
Ave neighs/atom = 48.716750
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 = 333.437286463081, Press = -2.4247137831426
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36135.994   -36135.994   -36480.808   -36480.808    333.49062    333.49062    158569.66    158569.66   -609.16344   -609.16344 
   14000   -36145.614   -36145.614   -36485.723   -36485.723    328.94079    328.94079    158652.13    158652.13   -932.37638   -932.37638 
Loop time of 168.236 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.514 ns/day, 46.732 hours/ns, 5.944 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    | 167.33     | 167.33     | 167.33     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067892   | 0.067892   | 0.067892   |   0.0 |  0.04
Output  | 0.00019913 | 0.00019913 | 0.00019913 |   0.0 |  0.00
Modify  | 0.73659    | 0.73659    | 0.73659    |   0.0 |  0.44
Other   |            | 0.1019     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      389656.0 ave      389656 max      389656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 389656
Ave neighs/atom = 48.707000
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 = 333.429443611171, Press = -1.19176442784172
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36145.614   -36145.614   -36485.723   -36485.723    328.94079    328.94079    158652.13    158652.13   -932.37638   -932.37638 
   15000   -36136.892   -36136.892   -36482.223   -36482.223    333.99089    333.99089    158486.77    158486.77    -197.9809    -197.9809 
Loop time of 297.598 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.290 ns/day, 82.666 hours/ns, 3.360 timesteps/s
87.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 296.09     | 296.09     | 296.09     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11358    | 0.11358    | 0.11358    |   0.0 |  0.04
Output  | 0.00024939 | 0.00024939 | 0.00024939 |   0.0 |  0.00
Modify  | 1.2272     | 1.2272     | 1.2272     |   0.0 |  0.41
Other   |            | 0.1639     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6726.00 ave        6726 max        6726 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:      389124.0 ave      389124 max      389124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 389124
Ave neighs/atom = 48.640500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.264687778713, Press = 0.799027309303657
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36136.892   -36136.892   -36482.223   -36482.223    333.99089    333.99089    158486.77    158486.77    -197.9809    -197.9809 
   16000   -36151.008   -36151.008   -36485.095   -36485.095    323.11656    323.11656    158387.87    158387.87    501.29749    501.29749 
Loop time of 283.384 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.305 ns/day, 78.718 hours/ns, 3.529 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    | 281.98     | 281.98     | 281.98     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11858    | 0.11858    | 0.11858    |   0.0 |  0.04
Output  | 0.00034259 | 0.00034259 | 0.00034259 |   0.0 |  0.00
Modify  | 1.1523     | 1.1523     | 1.1523     |   0.0 |  0.41
Other   |            | 0.128      |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6727.00 ave        6727 max        6727 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:      390000.0 ave      390000 max      390000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 390000
Ave neighs/atom = 48.750000
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 = 333.196733464773, Press = 0.315390505707277
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36151.008   -36151.008   -36485.095   -36485.095    323.11656    323.11656    158387.87    158387.87    501.29749    501.29749 
   17000   -36135.792   -36135.792   -36480.374   -36480.374    333.26643    333.26643    158425.71    158425.71    48.076355    48.076355 
Loop time of 283.408 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.305 ns/day, 78.725 hours/ns, 3.528 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    | 282.02     | 282.02     | 282.02     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11541    | 0.11541    | 0.11541    |   0.0 |  0.04
Output  | 0.0002243  | 0.0002243  | 0.0002243  |   0.0 |  0.00
Modify  | 1.1482     | 1.1482     | 1.1482     |   0.0 |  0.41
Other   |            | 0.1269     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6727.00 ave        6727 max        6727 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:      390072.0 ave      390072 max      390072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 390072
Ave neighs/atom = 48.759000
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 = 333.127993674821, Press = -0.498380191413928
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36135.792   -36135.792   -36480.374   -36480.374    333.26643    333.26643    158425.71    158425.71    48.076355    48.076355 
   18000    -36134.74    -36134.74   -36483.037   -36483.037    336.85987    336.85987    158406.54    158406.54    287.73333    287.73333 
Loop time of 282.227 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.306 ns/day, 78.396 hours/ns, 3.543 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    | 280.83     | 280.83     | 280.83     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11731    | 0.11731    | 0.11731    |   0.0 |  0.04
Output  | 0.00021391 | 0.00021391 | 0.00021391 |   0.0 |  0.00
Modify  | 1.1482     | 1.1482     | 1.1482     |   0.0 |  0.41
Other   |            | 0.1281     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      390532.0 ave      390532 max      390532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 390532
Ave neighs/atom = 48.816500
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 = 333.153711807141, Press = -0.406156015846119
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -36134.74    -36134.74   -36483.037   -36483.037    336.85987    336.85987    158406.54    158406.54    287.73333    287.73333 
   19000   -36132.768   -36132.768   -36482.622   -36482.622     338.3662     338.3662     158439.3     158439.3    133.37183    133.37183 
Loop time of 285.344 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.303 ns/day, 79.262 hours/ns, 3.505 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    | 283.92     | 283.92     | 283.92     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12125    | 0.12125    | 0.12125    |   0.0 |  0.04
Output  | 0.00023649 | 0.00023649 | 0.00023649 |   0.0 |  0.00
Modify  | 1.1712     | 1.1712     | 1.1712     |   0.0 |  0.41
Other   |            | 0.1333     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6730.00 ave        6730 max        6730 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:      390508.0 ave      390508 max      390508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 390508
Ave neighs/atom = 48.813500
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 = 333.218257716052, Press = 1.06837710701848
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36132.768   -36132.768   -36482.622   -36482.622     338.3662     338.3662     158439.3     158439.3    133.37183    133.37183 
   20000   -36147.754   -36147.754   -36486.112   -36486.112     327.2473     327.2473    158279.18    158279.18    907.16324    907.16324 
Loop time of 277.297 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.312 ns/day, 77.027 hours/ns, 3.606 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 275.87     | 275.87     | 275.87     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11997    | 0.11997    | 0.11997    |   0.0 |  0.04
Output  | 0.00036365 | 0.00036365 | 0.00036365 |   0.0 |  0.00
Modify  | 1.1658     | 1.1658     | 1.1658     |   0.0 |  0.42
Other   |            | 0.1439     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6727.00 ave        6727 max        6727 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:      389978.0 ave      389978 max      389978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 389978
Ave neighs/atom = 48.747250
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 = 333.216644443002, Press = 1.10411269255695
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -36147.754   -36147.754   -36486.112   -36486.112     327.2473     327.2473    158279.18    158279.18    907.16324    907.16324 
   21000   -36139.662   -36139.662   -36480.448   -36480.448    329.59492    329.59492    158397.37    158397.37    72.793134    72.793134 
Loop time of 265.96 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.325 ns/day, 73.878 hours/ns, 3.760 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    | 264.63     | 264.63     | 264.63     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11053    | 0.11053    | 0.11053    |   0.0 |  0.04
Output  | 0.00038714 | 0.00038714 | 0.00038714 |   0.0 |  0.00
Modify  | 1.0923     | 1.0923     | 1.0923     |   0.0 |  0.41
Other   |            | 0.1228     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6726.00 ave        6726 max        6726 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:      390666.0 ave      390666 max      390666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 390666
Ave neighs/atom = 48.833250
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 = 333.144162981868, Press = -0.531511108912213
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -36139.662   -36139.662   -36480.448   -36480.448    329.59492    329.59492    158397.37    158397.37    72.793134    72.793134 
   22000    -36143.96    -36143.96   -36482.962   -36482.962    327.87064    327.87064    158480.61    158480.61    -200.8536    -200.8536 
Loop time of 283.388 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.305 ns/day, 78.719 hours/ns, 3.529 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    | 281.99     | 281.99     | 281.99     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11687    | 0.11687    | 0.11687    |   0.0 |  0.04
Output  | 0.00021308 | 0.00021308 | 0.00021308 |   0.0 |  0.00
Modify  | 1.1502     | 1.1502     | 1.1502     |   0.0 |  0.41
Other   |            | 0.128      |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6728.00 ave        6728 max        6728 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:      390568.0 ave      390568 max      390568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 390568
Ave neighs/atom = 48.821000
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 = 333.153247760708, Press = -1.18628406155347
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -36143.96    -36143.96   -36482.962   -36482.962    327.87064    327.87064    158480.61    158480.61    -200.8536    -200.8536 
   23000   -36143.236   -36143.236   -36485.949   -36485.949    331.45885    331.45885    158612.57    158612.57    -480.3317    -480.3317 
Loop time of 283.113 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.305 ns/day, 78.642 hours/ns, 3.532 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    | 281.72     | 281.72     | 281.72     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11785    | 0.11785    | 0.11785    |   0.0 |  0.04
Output  | 0.00023709 | 0.00023709 | 0.00023709 |   0.0 |  0.00
Modify  | 1.1511     | 1.1511     | 1.1511     |   0.0 |  0.41
Other   |            | 0.1272     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6726.00 ave        6726 max        6726 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:      389942.0 ave      389942 max      389942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 389942
Ave neighs/atom = 48.742750
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 = 333.158889891265, Press = -1.59479223471582
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -36143.236   -36143.236   -36485.949   -36485.949    331.45885    331.45885    158612.57    158612.57    -480.3317    -480.3317 
   24000   -36138.419   -36138.419   -36488.469   -36488.469    338.55576    338.55576     158614.8     158614.8   -429.68279   -429.68279 
Loop time of 283.04 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.305 ns/day, 78.622 hours/ns, 3.533 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    | 281.64     | 281.64     | 281.64     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11876    | 0.11876    | 0.11876    |   0.0 |  0.04
Output  | 0.0002283  | 0.0002283  | 0.0002283  |   0.0 |  0.00
Modify  | 1.1503     | 1.1503     | 1.1503     |   0.0 |  0.41
Other   |            | 0.127      |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      388794.0 ave      388794 max      388794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388794
Ave neighs/atom = 48.599250
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 = 333.067824358522, Press = 0.876004952031775
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -36138.419   -36138.419   -36488.469   -36488.469    338.55576    338.55576     158614.8     158614.8   -429.68279   -429.68279 
   25000   -36148.587   -36148.587   -36486.878   -36486.878     327.1825     327.1825    158594.16    158594.16   -475.28513   -475.28513 
Loop time of 283.254 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.305 ns/day, 78.682 hours/ns, 3.530 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    | 281.86     | 281.86     | 281.86     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11661    | 0.11661    | 0.11661    |   0.0 |  0.04
Output  | 0.00021171 | 0.00021171 | 0.00021171 |   0.0 |  0.00
Modify  | 1.1469     | 1.1469     | 1.1469     |   0.0 |  0.40
Other   |            | 0.1265     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6729.00 ave        6729 max        6729 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:      388680.0 ave      388680 max      388680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388680
Ave neighs/atom = 48.585000
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 = 333.049202280846, Press = 0.554939045759651
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -36148.587   -36148.587   -36486.878   -36486.878     327.1825     327.1825    158594.16    158594.16   -475.28513   -475.28513 
   26000   -36140.292   -36140.292   -36480.832   -36480.832    329.35788    329.35788    158494.39    158494.39   -185.46487   -185.46487 
Loop time of 283.071 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.305 ns/day, 78.631 hours/ns, 3.533 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    | 281.68     | 281.68     | 281.68     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11718    | 0.11718    | 0.11718    |   0.0 |  0.04
Output  | 0.00020493 | 0.00020493 | 0.00020493 |   0.0 |  0.00
Modify  | 1.1477     | 1.1477     | 1.1477     |   0.0 |  0.41
Other   |            | 0.1264     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      388906.0 ave      388906 max      388906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388906
Ave neighs/atom = 48.613250
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
158475.308610514

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0