# 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 5.427092507481575*${_u_distance}
variable latticeconst_converted equal 5.427092507481575*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.42709250748158
Lattice spacing in x,y,z = 5.4270925 5.4270925 5.4270925
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 (54.270925 54.270925 54.270925)
  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 (54.270925 54.270925 54.270925)
  create_atoms CPU = 0.006 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_Lee_2007_Si__MO_774917820956_000
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 159845.963304675    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 159845.963304675/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 159845.963304675/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 159845.963304675/(1*1*${_u_distance})
variable      V0_metal equal 159845.963304675/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 159845.963304675*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 159845.963304675 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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_774917820956_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 = 6.5
  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   -36736.897   -36736.897       -37040       -37040       293.15       293.15    159845.96    159845.96    2025.3811    2025.3811 
    1000    -36407.43    -36407.43   -36731.111   -36731.111    313.05228    313.05228    160421.32    160421.32    546.10313    546.10313 
Loop time of 163.154 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.530 ns/day, 45.321 hours/ns, 6.129 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    | 161.15     | 161.15     | 161.15     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22893    | 0.22893    | 0.22893    |   0.0 |  0.14
Output  | 0.00034576 | 0.00034576 | 0.00034576 |   0.0 |  0.00
Modify  | 1.5934     | 1.5934     | 1.5934     |   0.0 |  0.98
Other   |            | 0.1826     |            |       |  0.11

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    -36407.43    -36407.43   -36731.111   -36731.111    313.05228    313.05228    160421.32    160421.32    546.10313    546.10313 
    2000   -36439.847   -36439.847   -36727.937   -36727.937    278.62954    278.62954    160398.09    160398.09    648.38411    648.38411 
Loop time of 148.903 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.580 ns/day, 41.362 hours/ns, 6.716 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    | 147.16     | 147.16     | 147.16     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20417    | 0.20417    | 0.20417    |   0.0 |  0.14
Output  | 0.000262   | 0.000262   | 0.000262   |   0.0 |  0.00
Modify  | 1.3693     | 1.3693     | 1.3693     |   0.0 |  0.92
Other   |            | 0.1679     |            |       |  0.11

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:      373548.0 ave      373548 max      373548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373548
Ave neighs/atom = 46.693500
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   -36439.847   -36439.847   -36727.937   -36727.937    278.62954    278.62954    160398.09    160398.09    648.38411    648.38411 
    3000   -36423.907   -36423.907   -36729.953   -36729.953    295.99638    295.99638    160404.52    160404.52    661.64896    661.64896 
Loop time of 142.263 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.607 ns/day, 39.517 hours/ns, 7.029 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    | 140.63     | 140.63     | 140.63     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19429    | 0.19429    | 0.19429    |   0.0 |  0.14
Output  | 0.00026164 | 0.00026164 | 0.00026164 |   0.0 |  0.00
Modify  | 1.2782     | 1.2782     | 1.2782     |   0.0 |  0.90
Other   |            | 0.1603     |            |       |  0.11

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:      373320.0 ave      373320 max      373320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373320
Ave neighs/atom = 46.665000
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   -36423.907   -36423.907   -36729.953   -36729.953    295.99638    295.99638    160404.52    160404.52    661.64896    661.64896 
    4000   -36431.502   -36431.502   -36732.391   -36732.391    291.00878    291.00878    160470.52    160470.52    192.10129    192.10129 
Loop time of 142.42 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.607 ns/day, 39.561 hours/ns, 7.021 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    | 140.78     | 140.78     | 140.78     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19459    | 0.19459    | 0.19459    |   0.0 |  0.14
Output  | 0.00030907 | 0.00030907 | 0.00030907 |   0.0 |  0.00
Modify  | 1.2832     | 1.2832     | 1.2832     |   0.0 |  0.90
Other   |            | 0.1603     |            |       |  0.11

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:      373432.0 ave      373432 max      373432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373432
Ave neighs/atom = 46.679000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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   -36431.502   -36431.502   -36732.391   -36732.391    291.00878    291.00878    160470.52    160470.52    192.10129    192.10129 
    5000   -36430.868   -36430.868   -36733.846   -36733.846    293.02898    293.02898    160531.23    160531.23   -226.02478   -226.02478 
Loop time of 143.169 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.603 ns/day, 39.769 hours/ns, 6.985 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    | 141.51     | 141.51     | 141.51     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20411    | 0.20411    | 0.20411    |   0.0 |  0.14
Output  | 0.00028873 | 0.00028873 | 0.00028873 |   0.0 |  0.00
Modify  | 1.2957     | 1.2957     | 1.2957     |   0.0 |  0.91
Other   |            | 0.1594     |            |       |  0.11

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:      373112.0 ave      373112 max      373112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373112
Ave neighs/atom = 46.639000
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 = 294.216510764061, Press = 85.3398212999669
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   -36430.868   -36430.868   -36733.846   -36733.846    293.02898    293.02898    160531.23    160531.23   -226.02478   -226.02478 
    6000   -36426.034   -36426.034   -36724.819   -36724.819    288.97347    288.97347    160527.32    160527.32   -202.30816   -202.30816 
Loop time of 153.715 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.562 ns/day, 42.699 hours/ns, 6.506 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    | 151.85     | 151.85     | 151.85     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21902    | 0.21902    | 0.21902    |   0.0 |  0.14
Output  | 0.00024191 | 0.00024191 | 0.00024191 |   0.0 |  0.00
Modify  | 1.4716     | 1.4716     | 1.4716     |   0.0 |  0.96
Other   |            | 0.1709     |            |       |  0.11

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:      373176.0 ave      373176 max      373176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373176
Ave neighs/atom = 46.647000
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 = 292.742069175894, Press = 6.64566515307129
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   -36426.034   -36426.034   -36724.819   -36724.819    288.97347    288.97347    160527.32    160527.32   -202.30816   -202.30816 
    7000   -36433.572   -36433.572   -36731.544   -36731.544    288.18707    288.18707    160602.84    160602.84   -695.09084   -695.09084 
Loop time of 164.486 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.525 ns/day, 45.690 hours/ns, 6.080 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 162.45     | 162.45     | 162.45     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2339     | 0.2339     | 0.2339     |   0.0 |  0.14
Output  | 0.00033201 | 0.00033201 | 0.00033201 |   0.0 |  0.00
Modify  | 1.6221     | 1.6221     | 1.6221     |   0.0 |  0.99
Other   |            | 0.1828     |            |       |  0.11

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:      373666.0 ave      373666 max      373666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373666
Ave neighs/atom = 46.708250
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 = 293.108385398216, Press = 5.91924992480409
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   -36433.572   -36433.572   -36731.544   -36731.544    288.18707    288.18707    160602.84    160602.84   -695.09084   -695.09084 
    8000   -36423.531   -36423.531   -36726.049   -36726.049    292.58412    292.58412    160653.26    160653.26   -834.70674   -834.70674 
Loop time of 157.648 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.548 ns/day, 43.791 hours/ns, 6.343 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    | 155.73     | 155.73     | 155.73     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22413    | 0.22413    | 0.22413    |   0.0 |  0.14
Output  | 0.00035634 | 0.00035634 | 0.00035634 |   0.0 |  0.00
Modify  | 1.5227     | 1.5227     | 1.5227     |   0.0 |  0.97
Other   |            | 0.1745     |            |       |  0.11

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:      373186.0 ave      373186 max      373186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373186
Ave neighs/atom = 46.648250
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 = 293.095876159303, Press = 4.11675256467029
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   -36423.531   -36423.531   -36726.049   -36726.049    292.58412    292.58412    160653.26    160653.26   -834.70674   -834.70674 
    9000   -36432.779   -36432.779   -36739.074   -36739.074    296.23671    296.23671    160706.17    160706.17    -1165.634    -1165.634 
Loop time of 166.776 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.518 ns/day, 46.327 hours/ns, 5.996 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    | 164.7      | 164.7      | 164.7      |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23378    | 0.23378    | 0.23378    |   0.0 |  0.14
Output  | 0.00023679 | 0.00023679 | 0.00023679 |   0.0 |  0.00
Modify  | 1.6542     | 1.6542     | 1.6542     |   0.0 |  0.99
Other   |            | 0.1844     |            |       |  0.11

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:      372876.0 ave      372876 max      372876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372876
Ave neighs/atom = 46.609500
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 = 293.051539769492, Press = 4.02529182318422
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   -36432.779   -36432.779   -36739.074   -36739.074    296.23671    296.23671    160706.17    160706.17    -1165.634    -1165.634 
   10000   -36426.724   -36426.724   -36738.302   -36738.302    301.34655    301.34655    160639.58    160639.58   -717.44872   -717.44872 
Loop time of 166.742 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.518 ns/day, 46.317 hours/ns, 5.997 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    | 164.66     | 164.66     | 164.66     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23207    | 0.23207    | 0.23207    |   0.0 |  0.14
Output  | 0.00024451 | 0.00024451 | 0.00024451 |   0.0 |  0.00
Modify  | 1.6629     | 1.6629     | 1.6629     |   0.0 |  1.00
Other   |            | 0.1839     |            |       |  0.11

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:      372320.0 ave      372320 max      372320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372320
Ave neighs/atom = 46.540000
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 = 293.168960577131, Press = 3.1005334380281
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   -36426.724   -36426.724   -36738.302   -36738.302    301.34655    301.34655    160639.58    160639.58   -717.44872   -717.44872 
   11000   -36428.282   -36428.282   -36736.072   -36736.072    297.68276    297.68276    160598.65    160598.65   -466.83177   -466.83177 
Loop time of 166.641 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.518 ns/day, 46.289 hours/ns, 6.001 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    | 164.58     | 164.58     | 164.58     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23339    | 0.23339    | 0.23339    |   0.0 |  0.14
Output  | 0.00035566 | 0.00035566 | 0.00035566 |   0.0 |  0.00
Modify  | 1.6431     | 1.6431     | 1.6431     |   0.0 |  0.99
Other   |            | 0.1834     |            |       |  0.11

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:      372622.0 ave      372622 max      372622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372622
Ave neighs/atom = 46.577750
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 = 293.20114256072, Press = 0.937020530548672
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   -36428.282   -36428.282   -36736.072   -36736.072    297.68276    297.68276    160598.65    160598.65   -466.83177   -466.83177 
   12000   -36427.285   -36427.285   -36736.159   -36736.159    298.73213    298.73213     160564.9     160564.9   -163.91522   -163.91522 
Loop time of 166.629 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.519 ns/day, 46.286 hours/ns, 6.001 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    | 164.55     | 164.55     | 164.55     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23531    | 0.23531    | 0.23531    |   0.0 |  0.14
Output  | 0.00024136 | 0.00024136 | 0.00024136 |   0.0 |  0.00
Modify  | 1.6543     | 1.6543     | 1.6543     |   0.0 |  0.99
Other   |            | 0.1856     |            |       |  0.11

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:      372684.0 ave      372684 max      372684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372684
Ave neighs/atom = 46.585500
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 = 293.429854766579, Press = 1.37217293159989
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   -36427.285   -36427.285   -36736.159   -36736.159    298.73213    298.73213     160564.9     160564.9   -163.91522   -163.91522 
   13000   -36431.367   -36431.367    -36735.14    -36735.14    293.79765    293.79765    160608.48    160608.48   -513.98101   -513.98101 
Loop time of 166.65 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.518 ns/day, 46.292 hours/ns, 6.001 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    | 164.58     | 164.58     | 164.58     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23374    | 0.23374    | 0.23374    |   0.0 |  0.14
Output  | 0.0002437  | 0.0002437  | 0.0002437  |   0.0 |  0.00
Modify  | 1.6542     | 1.6542     | 1.6542     |   0.0 |  0.99
Other   |            | 0.1843     |            |       |  0.11

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:      372486.0 ave      372486 max      372486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372486
Ave neighs/atom = 46.560750
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 = 293.368500594805, Press = 1.52229664160896
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   -36431.367   -36431.367    -36735.14    -36735.14    293.79765    293.79765    160608.48    160608.48   -513.98101   -513.98101 
   14000   -36428.021   -36428.021   -36733.192   -36733.192    295.15096    295.15096    160743.97    160743.97   -1325.5094   -1325.5094 
Loop time of 165.881 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.521 ns/day, 46.078 hours/ns, 6.028 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    | 163.83     | 163.83     | 163.83     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23155    | 0.23155    | 0.23155    |   0.0 |  0.14
Output  | 0.00024373 | 0.00024373 | 0.00024373 |   0.0 |  0.00
Modify  | 1.6366     | 1.6366     | 1.6366     |   0.0 |  0.99
Other   |            | 0.1836     |            |       |  0.11

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:      372826.0 ave      372826 max      372826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372826
Ave neighs/atom = 46.603250
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 = 293.278372436783, Press = 2.03859788024741
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   -36428.021   -36428.021   -36733.192   -36733.192    295.15096    295.15096    160743.97    160743.97   -1325.5094   -1325.5094 
   15000   -36428.626   -36428.626   -36731.303   -36731.303    292.73761    292.73761    160628.42    160628.42   -699.29425   -699.29425 
Loop time of 166.684 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.518 ns/day, 46.301 hours/ns, 5.999 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 164.62     | 164.62     | 164.62     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23306    | 0.23306    | 0.23306    |   0.0 |  0.14
Output  | 0.00053087 | 0.00053087 | 0.00053087 |   0.0 |  0.00
Modify  | 1.6467     | 1.6467     | 1.6467     |   0.0 |  0.99
Other   |            | 0.1843     |            |       |  0.11

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:      372418.0 ave      372418 max      372418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372418
Ave neighs/atom = 46.552250
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 = 293.12955994299, Press = 1.52863093460898
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   -36428.626   -36428.626   -36731.303   -36731.303    292.73761    292.73761    160628.42    160628.42   -699.29425   -699.29425 
   16000    -36435.08    -36435.08   -36731.514   -36731.514    286.69961    286.69961    160545.31    160545.31   -330.76716   -330.76716 
Loop time of 144.031 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.600 ns/day, 40.009 hours/ns, 6.943 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    | 142.32     | 142.32     | 142.32     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21072    | 0.21072    | 0.21072    |   0.0 |  0.15
Output  | 0.00024431 | 0.00024431 | 0.00024431 |   0.0 |  0.00
Modify  | 1.3387     | 1.3387     | 1.3387     |   0.0 |  0.93
Other   |            | 0.1593     |            |       |  0.11

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:      372896.0 ave      372896 max      372896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372896
Ave neighs/atom = 46.612000
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 = 293.114671797762, Press = 1.16237189494265
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    -36435.08    -36435.08   -36731.514   -36731.514    286.69961    286.69961    160545.31    160545.31   -330.76716   -330.76716 
   17000   -36428.102   -36428.102   -36730.876   -36730.876    292.83195    292.83195    160554.06    160554.06   -313.87386   -313.87386 
Loop time of 143.999 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.600 ns/day, 40.000 hours/ns, 6.944 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    | 142.29     | 142.29     | 142.29     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21001    | 0.21001    | 0.21001    |   0.0 |  0.15
Output  | 0.00024663 | 0.00024663 | 0.00024663 |   0.0 |  0.00
Modify  | 1.3402     | 1.3402     | 1.3402     |   0.0 |  0.93
Other   |            | 0.1601     |            |       |  0.11

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:      373296.0 ave      373296 max      373296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373296
Ave neighs/atom = 46.662000
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 = 293.154456852708, Press = 0.770056644886652
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   -36428.102   -36428.102   -36730.876   -36730.876    292.83195    292.83195    160554.06    160554.06   -313.87386   -313.87386 
   18000   -36431.087   -36431.087    -36730.85    -36730.85     289.9198     289.9198    160510.11    160510.11   -97.148267   -97.148267 
Loop time of 144.011 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.600 ns/day, 40.003 hours/ns, 6.944 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    | 142.3      | 142.3      | 142.3      |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21008    | 0.21008    | 0.21008    |   0.0 |  0.15
Output  | 0.0002469  | 0.0002469  | 0.0002469  |   0.0 |  0.00
Modify  | 1.3417     | 1.3417     | 1.3417     |   0.0 |  0.93
Other   |            | 0.1602     |            |       |  0.11

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:      373160.0 ave      373160 max      373160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373160
Ave neighs/atom = 46.645000
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 = 293.212954174752, Press = 0.492432573508893
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   -36431.087   -36431.087    -36730.85    -36730.85     289.9198     289.9198    160510.11    160510.11   -97.148267   -97.148267 
   19000   -36427.028   -36427.028   -36730.464   -36730.464    293.47197    293.47197    160460.98    160460.98    345.37212    345.37212 
Loop time of 144.044 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.600 ns/day, 40.012 hours/ns, 6.942 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    | 142.33     | 142.33     | 142.33     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2099     | 0.2099     | 0.2099     |   0.0 |  0.15
Output  | 0.00029347 | 0.00029347 | 0.00029347 |   0.0 |  0.00
Modify  | 1.3412     | 1.3412     | 1.3412     |   0.0 |  0.93
Other   |            | 0.1597     |            |       |  0.11

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:      373454.0 ave      373454 max      373454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373454
Ave neighs/atom = 46.681750
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 = 293.236512265711, Press = 1.19602571062599
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   -36427.028   -36427.028   -36730.464   -36730.464    293.47197    293.47197    160460.98    160460.98    345.37212    345.37212 
   20000   -36432.982   -36432.982   -36738.533   -36738.533    295.51751    295.51751    160472.14    160472.14    181.59622    181.59622 
Loop time of 143.989 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.600 ns/day, 39.997 hours/ns, 6.945 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    | 142.28     | 142.28     | 142.28     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20932    | 0.20932    | 0.20932    |   0.0 |  0.15
Output  | 0.000231   | 0.000231   | 0.000231   |   0.0 |  0.00
Modify  | 1.3404     | 1.3404     | 1.3404     |   0.0 |  0.93
Other   |            | 0.1606     |            |       |  0.11

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:      373150.0 ave      373150 max      373150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373150
Ave neighs/atom = 46.643750
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 = 293.228154646602, Press = 1.33191478743196
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   -36432.982   -36432.982   -36738.533   -36738.533    295.51751    295.51751    160472.14    160472.14    181.59622    181.59622 
   21000   -36427.109   -36427.109   -36731.762   -36731.762    294.64904    294.64904    160440.95    160440.95    366.30627    366.30627 
Loop time of 143.963 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.600 ns/day, 39.990 hours/ns, 6.946 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    | 142.25     | 142.25     | 142.25     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2087     | 0.2087     | 0.2087     |   0.0 |  0.14
Output  | 0.00023341 | 0.00023341 | 0.00023341 |   0.0 |  0.00
Modify  | 1.3409     | 1.3409     | 1.3409     |   0.0 |  0.93
Other   |            | 0.16       |            |       |  0.11

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:      372996.0 ave      372996 max      372996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372996
Ave neighs/atom = 46.624500
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 = 293.232102585288, Press = 1.79911808911964
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   -36427.109   -36427.109   -36731.762   -36731.762    294.64904    294.64904    160440.95    160440.95    366.30627    366.30627 
   22000   -36426.094   -36426.094   -36734.477   -36734.477    298.25668    298.25668    160461.88    160461.88    306.99823    306.99823 
Loop time of 144.164 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.599 ns/day, 40.046 hours/ns, 6.937 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    | 142.45     | 142.45     | 142.45     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20865    | 0.20865    | 0.20865    |   0.0 |  0.14
Output  | 0.00027914 | 0.00027914 | 0.00027914 |   0.0 |  0.00
Modify  | 1.3402     | 1.3402     | 1.3402     |   0.0 |  0.93
Other   |            | 0.1607     |            |       |  0.11

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:      373274.0 ave      373274 max      373274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373274
Ave neighs/atom = 46.659250
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 = 293.247677535751, Press = 1.83243320514547
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   -36426.094   -36426.094   -36734.477   -36734.477    298.25668    298.25668    160461.88    160461.88    306.99823    306.99823 
   23000   -36428.757   -36428.757   -36734.936   -36734.936    296.12537    296.12537    160498.97    160498.97    82.429852    82.429852 
Loop time of 142.436 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.607 ns/day, 39.566 hours/ns, 7.021 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    | 140.76     | 140.76     | 140.76     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19801    | 0.19801    | 0.19801    |   0.0 |  0.14
Output  | 0.00022875 | 0.00022875 | 0.00022875 |   0.0 |  0.00
Modify  | 1.3138     | 1.3138     | 1.3138     |   0.0 |  0.92
Other   |            | 0.1604     |            |       |  0.11

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:      372928.0 ave      372928 max      372928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372928
Ave neighs/atom = 46.616000
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 = 293.298901442595, Press = 0.866639277126096
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   -36428.757   -36428.757   -36734.936   -36734.936    296.12537    296.12537    160498.97    160498.97    82.429852    82.429852 
   24000   -36426.632   -36426.632   -36734.063   -36734.063    297.33566    297.33566    160460.26    160460.26    314.80812    314.80812 
Loop time of 142.138 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.608 ns/day, 39.483 hours/ns, 7.035 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    | 140.47     | 140.47     | 140.47     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19318    | 0.19318    | 0.19318    |   0.0 |  0.14
Output  | 0.00022971 | 0.00022971 | 0.00022971 |   0.0 |  0.00
Modify  | 1.3111     | 1.3111     | 1.3111     |   0.0 |  0.92
Other   |            | 0.1608     |            |       |  0.11

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:      373072.0 ave      373072 max      373072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373072
Ave neighs/atom = 46.634000
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 = 293.259396510651, Press = 0.826000238848437
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   -36426.632   -36426.632   -36734.063   -36734.063    297.33566    297.33566    160460.26    160460.26    314.80812    314.80812 
   25000   -36425.331   -36425.331   -36729.681   -36729.681    294.35599    294.35599    160498.34    160498.34    57.248963    57.248963 
Loop time of 143.069 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.604 ns/day, 39.742 hours/ns, 6.990 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    | 141.38     | 141.38     | 141.38     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20214    | 0.20214    | 0.20214    |   0.0 |  0.14
Output  | 0.00024321 | 0.00024321 | 0.00024321 |   0.0 |  0.00
Modify  | 1.3224     | 1.3224     | 1.3224     |   0.0 |  0.92
Other   |            | 0.1613     |            |       |  0.11

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:      372778.0 ave      372778 max      372778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372778
Ave neighs/atom = 46.597250
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 = 293.256153208869, Press = 1.11485554509355
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   -36425.331   -36425.331   -36729.681   -36729.681    294.35599    294.35599    160498.34    160498.34    57.248963    57.248963 
   26000   -36434.969   -36434.969   -36732.306   -36732.306    287.57404    287.57404    160573.95    160573.95    -508.6516    -508.6516 
Loop time of 154.864 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.558 ns/day, 43.018 hours/ns, 6.457 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 152.97     | 152.97     | 152.97     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22325    | 0.22325    | 0.22325    |   0.0 |  0.14
Output  | 0.0002821  | 0.0002821  | 0.0002821  |   0.0 |  0.00
Modify  | 1.4941     | 1.4941     | 1.4941     |   0.0 |  0.96
Other   |            | 0.1724     |            |       |  0.11

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:      373318.0 ave      373318 max      373318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373318
Ave neighs/atom = 46.664750
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 = 293.272767560475, Press = 1.52929302772417
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 
   26000   -36434.969   -36434.969   -36732.306   -36732.306    287.57404    287.57404    160573.95    160573.95    -508.6516    -508.6516 
   27000   -36429.704   -36429.704   -36730.281   -36730.281    290.70681    290.70681    160610.58    160610.58   -616.26496   -616.26496 
Loop time of 143.448 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.602 ns/day, 39.847 hours/ns, 6.971 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.76     | 141.76     | 141.76     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20057    | 0.20057    | 0.20057    |   0.0 |  0.14
Output  | 0.0002846  | 0.0002846  | 0.0002846  |   0.0 |  0.00
Modify  | 1.3285     | 1.3285     | 1.3285     |   0.0 |  0.93
Other   |            | 0.161      |            |       |  0.11

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:      372976.0 ave      372976 max      372976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372976
Ave neighs/atom = 46.622000
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 = 293.261200899766, Press = 1.24703095642159
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 
   27000   -36429.704   -36429.704   -36730.281   -36730.281    290.70681    290.70681    160610.58    160610.58   -616.26496   -616.26496 
   28000   -36425.571   -36425.571   -36728.353   -36728.353    292.83929    292.83929    160561.72    160561.72    -330.7028    -330.7028 
Loop time of 145.318 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.595 ns/day, 40.366 hours/ns, 6.881 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 143.6      | 143.6      | 143.6      |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20159    | 0.20159    | 0.20159    |   0.0 |  0.14
Output  | 0.00030811 | 0.00030811 | 0.00030811 |   0.0 |  0.00
Modify  | 1.3557     | 1.3557     | 1.3557     |   0.0 |  0.93
Other   |            | 0.1617     |            |       |  0.11

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:      372942.0 ave      372942 max      372942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372942
Ave neighs/atom = 46.617750
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 = 293.272220240986, Press = 0.775617819081804
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 
   28000   -36425.571   -36425.571   -36728.353   -36728.353    292.83929    292.83929    160561.72    160561.72    -330.7028    -330.7028 
   29000   -36430.227   -36430.227   -36733.792   -36733.792    293.59736    293.59736    160578.32    160578.32   -419.23017   -419.23017 
Loop time of 159.236 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.543 ns/day, 44.232 hours/ns, 6.280 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    | 157.27     | 157.27     | 157.27     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2225     | 0.2225     | 0.2225     |   0.0 |  0.14
Output  | 0.00023308 | 0.00023308 | 0.00023308 |   0.0 |  0.00
Modify  | 1.5607     | 1.5607     | 1.5607     |   0.0 |  0.98
Other   |            | 0.1784     |            |       |  0.11

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:      373120.0 ave      373120 max      373120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373120
Ave neighs/atom = 46.640000
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 = 293.313654523173, Press = 0.632888649873202
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 
   29000   -36430.227   -36430.227   -36733.792   -36733.792    293.59736    293.59736    160578.32    160578.32   -419.23017   -419.23017 
   30000   -36427.861   -36427.861   -36729.489   -36729.489    291.72378    291.72378    160556.12    160556.12   -336.94511   -336.94511 
Loop time of 142.196 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.608 ns/day, 39.499 hours/ns, 7.033 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.52     | 140.52     | 140.52     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19569    | 0.19569    | 0.19569    |   0.0 |  0.14
Output  | 0.00022971 | 0.00022971 | 0.00022971 |   0.0 |  0.00
Modify  | 1.3199     | 1.3199     | 1.3199     |   0.0 |  0.93
Other   |            | 0.1619     |            |       |  0.11

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:      373040.0 ave      373040 max      373040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373040
Ave neighs/atom = 46.630000
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 = 293.286844915911, Press = 0.275306094150836
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 
   30000   -36427.861   -36427.861   -36729.489   -36729.489    291.72378    291.72378    160556.12    160556.12   -336.94511   -336.94511 
   31000   -36430.602   -36430.602   -36733.382   -36733.382    292.83815    292.83815    160565.82    160565.82   -381.03199   -381.03199 
Loop time of 142.153 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.608 ns/day, 39.487 hours/ns, 7.035 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.48     | 140.48     | 140.48     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19444    | 0.19444    | 0.19444    |   0.0 |  0.14
Output  | 0.00022987 | 0.00022987 | 0.00022987 |   0.0 |  0.00
Modify  | 1.3124     | 1.3124     | 1.3124     |   0.0 |  0.92
Other   |            | 0.1622     |            |       |  0.11

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:      373260.0 ave      373260 max      373260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373260
Ave neighs/atom = 46.657500
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 = 293.323771943438, Press = 0.395308200260948
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 
   31000   -36430.602   -36430.602   -36733.382   -36733.382    292.83815    292.83815    160565.82    160565.82   -381.03199   -381.03199 
   32000   -36422.958   -36422.958   -36731.307   -36731.307    298.22464    298.22464    160738.75    160738.75   -1342.9491   -1342.9491 
Loop time of 142.135 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.608 ns/day, 39.482 hours/ns, 7.036 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.46     | 140.46     | 140.46     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19636    | 0.19636    | 0.19636    |   0.0 |  0.14
Output  | 0.00023101 | 0.00023101 | 0.00023101 |   0.0 |  0.00
Modify  | 1.3144     | 1.3144     | 1.3144     |   0.0 |  0.92
Other   |            | 0.1628     |            |       |  0.11

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:      372996.0 ave      372996 max      372996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372996
Ave neighs/atom = 46.624500
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 = 293.342802609574, Press = 0.335573969968848
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 
   32000   -36422.958   -36422.958   -36731.307   -36731.307    298.22464    298.22464    160738.75    160738.75   -1342.9491   -1342.9491 
   33000   -36432.152   -36432.152   -36731.763   -36731.763    289.77347    289.77347    160670.91    160670.91   -1118.5663   -1118.5663 
Loop time of 142.079 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.608 ns/day, 39.466 hours/ns, 7.038 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    | 140.41     | 140.41     | 140.41     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19808    | 0.19808    | 0.19808    |   0.0 |  0.14
Output  | 0.0002292  | 0.0002292  | 0.0002292  |   0.0 |  0.00
Modify  | 1.3119     | 1.3119     | 1.3119     |   0.0 |  0.92
Other   |            | 0.1631     |            |       |  0.11

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:      372422.0 ave      372422 max      372422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372422
Ave neighs/atom = 46.552750
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 = 293.376418000991, Press = -0.147041353089968
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 
   33000   -36432.152   -36432.152   -36731.763   -36731.763    289.77347    289.77347    160670.91    160670.91   -1118.5663   -1118.5663 
   34000    -36429.11    -36429.11   -36736.031   -36736.031    296.84308    296.84308    160585.25    160585.25   -472.78523   -472.78523 
Loop time of 142.144 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.608 ns/day, 39.485 hours/ns, 7.035 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    | 140.47     | 140.47     | 140.47     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19616    | 0.19616    | 0.19616    |   0.0 |  0.14
Output  | 0.00023322 | 0.00023322 | 0.00023322 |   0.0 |  0.00
Modify  | 1.3127     | 1.3127     | 1.3127     |   0.0 |  0.92
Other   |            | 0.162      |            |       |  0.11

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:      373042.0 ave      373042 max      373042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373042
Ave neighs/atom = 46.630250
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 = 293.393068947183, Press = 0.065239010755032
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 
   34000    -36429.11    -36429.11   -36736.031   -36736.031    296.84308    296.84308    160585.25    160585.25   -472.78523   -472.78523 
   35000    -36428.53    -36428.53   -36730.589   -36730.589    292.14077    292.14077    160625.47    160625.47   -766.42493   -766.42493 
Loop time of 142.095 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.608 ns/day, 39.471 hours/ns, 7.038 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.42     | 140.42     | 140.42     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19586    | 0.19586    | 0.19586    |   0.0 |  0.14
Output  | 0.00022947 | 0.00022947 | 0.00022947 |   0.0 |  0.00
Modify  | 1.3129     | 1.3129     | 1.3129     |   0.0 |  0.92
Other   |            | 0.1622     |            |       |  0.11

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:      372584.0 ave      372584 max      372584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372584
Ave neighs/atom = 46.573000
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
160505.552179172

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0