# 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 2.860342010855675*${_u_distance}
variable latticeconst_converted equal 2.860342010855675*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86034201085568
Lattice spacing in x,y,z = 2.8603420 2.8603420 2.8603420
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 (28.603420 28.603420 28.603420)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.603420 28.603420 28.603420)
  create_atoms CPU = 0.005 seconds

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

kim_interactions Fe

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

kim interactions Fe
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000
pair_coeff * * Fe
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23402.0495396402    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23402.0495396402/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23402.0495396402/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23402.0495396402/(1*1*${_u_distance})
variable      V0_metal equal 23402.0495396402/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23402.0495396402*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23402.0495396402 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_820335782779_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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8515.8004   -8515.8004   -8601.8833   -8601.8833       333.15       333.15     23402.05     23402.05    3928.9729    3928.9729 
    1000   -8523.5246   -8523.5246   -8605.8985   -8605.8985    318.79565    318.79565    23849.483    23849.483    355.69407    355.69407 
Loop time of 32.5023 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.658 ns/day, 9.028 hours/ns, 30.767 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    | 31.728     | 31.728     | 31.728     |   0.0 | 97.62
Neigh   | 0.19088    | 0.19088    | 0.19088    |   0.0 |  0.59
Comm    | 0.13699    | 0.13699    | 0.13699    |   0.0 |  0.42
Output  | 0.00020097 | 0.00020097 | 0.00020097 |   0.0 |  0.00
Modify  | 0.37933    | 0.37933    | 0.37933    |   0.0 |  1.17
Other   |            | 0.06736    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5407.00 ave        5407 max        5407 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:      326340.0 ave      326340 max      326340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326340
Ave neighs/atom = 163.17000
Neighbor list builds = 4
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8523.5246   -8523.5246   -8605.8985   -8605.8985    318.79565    318.79565    23849.483    23849.483    355.69407    355.69407 
    2000   -8565.9784   -8565.9784   -8651.9572   -8651.9572    332.74663    332.74663    23661.393    23661.393    1497.9534    1497.9534 
Loop time of 31.8946 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.709 ns/day, 8.860 hours/ns, 31.353 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    | 31.158     | 31.158     | 31.158     |   0.0 | 97.69
Neigh   | 0.19027    | 0.19027    | 0.19027    |   0.0 |  0.60
Comm    | 0.12822    | 0.12822    | 0.12822    |   0.0 |  0.40
Output  | 0.00018936 | 0.00018936 | 0.00018936 |   0.0 |  0.00
Modify  | 0.35352    | 0.35352    | 0.35352    |   0.0 |  1.11
Other   |            | 0.06492    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5351.00 ave        5351 max        5351 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:      327728.0 ave      327728 max      327728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327728
Ave neighs/atom = 163.86400
Neighbor list builds = 4
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8565.9784   -8565.9784   -8651.9572   -8651.9572    332.74663    332.74663    23661.393    23661.393    1497.9534    1497.9534 
    3000   -8568.1716   -8568.1716   -8653.3301   -8653.3301    329.57193    329.57193    23677.319    23677.319    1617.7592    1617.7592 
Loop time of 31.2253 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.767 ns/day, 8.674 hours/ns, 32.025 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    | 30.642     | 30.642     | 30.642     |   0.0 | 98.13
Neigh   | 0.04711    | 0.04711    | 0.04711    |   0.0 |  0.15
Comm    | 0.12469    | 0.12469    | 0.12469    |   0.0 |  0.40
Output  | 0.00019628 | 0.00019628 | 0.00019628 |   0.0 |  0.00
Modify  | 0.34678    | 0.34678    | 0.34678    |   0.0 |  1.11
Other   |            | 0.06436    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5400.00 ave        5400 max        5400 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:      327900.0 ave      327900 max      327900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327900
Ave neighs/atom = 163.95000
Neighbor list builds = 1
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8568.1716   -8568.1716   -8653.3301   -8653.3301    329.57193    329.57193    23677.319    23677.319    1617.7592    1617.7592 
    4000   -8568.0522   -8568.0522   -8656.2638   -8656.2638    341.38794    341.38794    23684.376    23684.376    431.20338    431.20338 
Loop time of 30.8318 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.802 ns/day, 8.564 hours/ns, 32.434 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    | 30.301     | 30.301     | 30.301     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1214     | 0.1214     | 0.1214     |   0.0 |  0.39
Output  | 0.00018917 | 0.00018917 | 0.00018917 |   0.0 |  0.00
Modify  | 0.34457    | 0.34457    | 0.34457    |   0.0 |  1.12
Other   |            | 0.06486    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5372.00 ave        5372 max        5372 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:      327546.0 ave      327546 max      327546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327546
Ave neighs/atom = 163.77300
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8568.0522   -8568.0522   -8656.2638   -8656.2638    341.38794    341.38794    23684.376    23684.376    431.20338    431.20338 
    5000   -8567.6703   -8567.6703   -8651.9936   -8651.9936    326.33996    326.33996    23724.469    23724.469   -1164.8748   -1164.8748 
Loop time of 31.1676 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.772 ns/day, 8.658 hours/ns, 32.085 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    | 30.624     | 30.624     | 30.624     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12425    | 0.12425    | 0.12425    |   0.0 |  0.40
Output  | 0.00025842 | 0.00025842 | 0.00025842 |   0.0 |  0.00
Modify  | 0.35338    | 0.35338    | 0.35338    |   0.0 |  1.13
Other   |            | 0.06567    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5381.00 ave        5381 max        5381 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:      327660.0 ave      327660 max      327660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327660
Ave neighs/atom = 163.83000
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 = 328.730388038309, Press = 709.780100481448
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8567.6703   -8567.6703   -8651.9936   -8651.9936    326.33996    326.33996    23724.469    23724.469   -1164.8748   -1164.8748 
    6000   -8570.7131   -8570.7131   -8655.2102   -8655.2102    327.01262    327.01262    23688.189    23688.189     174.6908     174.6908 
Loop time of 30.9516 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.791 ns/day, 8.598 hours/ns, 32.308 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    | 30.404     | 30.404     | 30.404     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12243    | 0.12243    | 0.12243    |   0.0 |  0.40
Output  | 0.00015408 | 0.00015408 | 0.00015408 |   0.0 |  0.00
Modify  | 0.36086    | 0.36086    | 0.36086    |   0.0 |  1.17
Other   |            | 0.06445    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5358.00 ave        5358 max        5358 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:      326846.0 ave      326846 max      326846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326846
Ave neighs/atom = 163.42300
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 = 333.431762352291, Press = 60.2411631495245
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8570.7131   -8570.7131   -8655.2102   -8655.2102    327.01262    327.01262    23688.189    23688.189     174.6908     174.6908 
    7000   -8566.5529   -8566.5529   -8653.6591   -8653.6591    337.10963    337.10963    23730.823    23730.823   -3504.9565   -3504.9565 
Loop time of 32.5328 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.656 ns/day, 9.037 hours/ns, 30.738 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    | 31.949     | 31.949     | 31.949     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12774    | 0.12774    | 0.12774    |   0.0 |  0.39
Output  | 0.00015587 | 0.00015587 | 0.00015587 |   0.0 |  0.00
Modify  | 0.39078    | 0.39078    | 0.39078    |   0.0 |  1.20
Other   |            | 0.06561    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5363.00 ave        5363 max        5363 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:      327834.0 ave      327834 max      327834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327834
Ave neighs/atom = 163.91700
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 = 333.800715947222, Press = 35.978169628344
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8566.5529   -8566.5529   -8653.6591   -8653.6591    337.10963    337.10963    23730.823    23730.823   -3504.9565   -3504.9565 
    8000   -8572.5921   -8572.5921    -8655.531    -8655.531    320.98205    320.98205    23737.543    23737.543   -4375.7483   -4375.7483 
Loop time of 31.8812 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.710 ns/day, 8.856 hours/ns, 31.366 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    | 31.314     | 31.314     | 31.314     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12479    | 0.12479    | 0.12479    |   0.0 |  0.39
Output  | 0.00018878 | 0.00018878 | 0.00018878 |   0.0 |  0.00
Modify  | 0.37768    | 0.37768    | 0.37768    |   0.0 |  1.18
Other   |            | 0.065      |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5356.00 ave        5356 max        5356 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:      326742.0 ave      326742 max      326742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326742
Ave neighs/atom = 163.37100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.976536275713, Press = 18.2900452105322
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8572.5921   -8572.5921    -8655.531    -8655.531    320.98205    320.98205    23737.543    23737.543   -4375.7483   -4375.7483 
    9000   -8567.6624   -8567.6624   -8652.6392   -8652.6392    328.86917    328.86917    23707.183    23707.183   -2612.5261   -2612.5261 
Loop time of 32.2201 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.682 ns/day, 8.950 hours/ns, 31.037 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    | 31.648     | 31.648     | 31.648     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12652    | 0.12652    | 0.12652    |   0.0 |  0.39
Output  | 0.00015956 | 0.00015956 | 0.00015956 |   0.0 |  0.00
Modify  | 0.38027    | 0.38027    | 0.38027    |   0.0 |  1.18
Other   |            | 0.06463    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5386.00 ave        5386 max        5386 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:      326700.0 ave      326700 max      326700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326700
Ave neighs/atom = 163.35000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.698866640394, Press = 11.6505880075222
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8567.6624   -8567.6624   -8652.6392   -8652.6392    328.86917    328.86917    23707.183    23707.183   -2612.5261   -2612.5261 
   10000   -8573.7809   -8573.7809   -8656.1064   -8656.1064    318.60787    318.60787    23697.703    23697.703   -191.78497   -191.78497 
Loop time of 31.4164 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.750 ns/day, 8.727 hours/ns, 31.831 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    | 30.856     | 30.856     | 30.856     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12386    | 0.12386    | 0.12386    |   0.0 |  0.39
Output  | 0.00015097 | 0.00015097 | 0.00015097 |   0.0 |  0.00
Modify  | 0.37092    | 0.37092    | 0.37092    |   0.0 |  1.18
Other   |            | 0.06502    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5378.00 ave        5378 max        5378 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:      326940.0 ave      326940 max      326940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326940
Ave neighs/atom = 163.47000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.462571108809, Press = 12.5145741653276
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8573.7809   -8573.7809   -8656.1064   -8656.1064    318.60787    318.60787    23697.703    23697.703   -191.78497   -191.78497 
   11000   -8566.6538   -8566.6538    -8653.553    -8653.553    336.30891    336.30891     23692.24     23692.24   -242.72976   -242.72976 
Loop time of 31.9537 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.704 ns/day, 8.876 hours/ns, 31.295 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    | 31.38      | 31.38      | 31.38      |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12763    | 0.12763    | 0.12763    |   0.0 |  0.40
Output  | 0.00020363 | 0.00020363 | 0.00020363 |   0.0 |  0.00
Modify  | 0.3801     | 0.3801     | 0.3801     |   0.0 |  1.19
Other   |            | 0.06564    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5388.00 ave        5388 max        5388 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:      326878.0 ave      326878 max      326878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326878
Ave neighs/atom = 163.43900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.397012596091, Press = 12.8932223203727
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8566.6538   -8566.6538    -8653.553    -8653.553    336.30891    336.30891     23692.24     23692.24   -242.72976   -242.72976 
   12000   -8567.0083   -8567.0083   -8652.8199   -8652.8199    332.09973    332.09973    23710.953    23710.953   -1294.6465   -1294.6465 
Loop time of 31.2495 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.765 ns/day, 8.680 hours/ns, 32.000 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    | 30.687     | 30.687     | 30.687     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12465    | 0.12465    | 0.12465    |   0.0 |  0.40
Output  | 0.0001563  | 0.0001563  | 0.0001563  |   0.0 |  0.00
Modify  | 0.37173    | 0.37173    | 0.37173    |   0.0 |  1.19
Other   |            | 0.06552    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5376.00 ave        5376 max        5376 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:      327326.0 ave      327326 max      327326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327326
Ave neighs/atom = 163.66300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.55937387055, Press = 19.9943840716277
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8567.0083   -8567.0083   -8652.8199   -8652.8199    332.09973    332.09973    23710.953    23710.953   -1294.6465   -1294.6465 
   13000   -8565.9122   -8565.9122   -8653.5709   -8653.5709    339.24822    339.24822    23704.088    23704.088   -1161.6375   -1161.6375 
Loop time of 31.4938 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.743 ns/day, 8.748 hours/ns, 31.752 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    | 30.92      | 30.92      | 30.92      |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12686    | 0.12686    | 0.12686    |   0.0 |  0.40
Output  | 0.00019386 | 0.00019386 | 0.00019386 |   0.0 |  0.00
Modify  | 0.38009    | 0.38009    | 0.38009    |   0.0 |  1.21
Other   |            | 0.06653    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5392.00 ave        5392 max        5392 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:      326916.0 ave      326916 max      326916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326916
Ave neighs/atom = 163.45800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.819649742473, Press = 14.4583785424053
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8565.9122   -8565.9122   -8653.5709   -8653.5709    339.24822    339.24822    23704.088    23704.088   -1161.6375   -1161.6375 
   14000   -8567.0969   -8567.0969   -8654.5276   -8654.5276    338.36607    338.36607    23699.736    23699.736   -652.57996   -652.57996 
Loop time of 31.6744 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.728 ns/day, 8.798 hours/ns, 31.571 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    | 31.103     | 31.103     | 31.103     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1258     | 0.1258     | 0.1258     |   0.0 |  0.40
Output  | 0.00014888 | 0.00014888 | 0.00014888 |   0.0 |  0.00
Modify  | 0.3802     | 0.3802     | 0.3802     |   0.0 |  1.20
Other   |            | 0.06555    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5391.00 ave        5391 max        5391 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:      327028.0 ave      327028 max      327028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327028
Ave neighs/atom = 163.51400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.926456225232, Press = 12.2577678547299
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8567.0969   -8567.0969   -8654.5276   -8654.5276    338.36607    338.36607    23699.736    23699.736   -652.57996   -652.57996 
   15000   -8567.3132   -8567.3132   -8654.8358   -8654.8358     338.7215     338.7215     23684.33     23684.33    1747.0519    1747.0519 
Loop time of 31.9183 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.707 ns/day, 8.866 hours/ns, 31.330 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    | 31.35      | 31.35      | 31.35      |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12645    | 0.12645    | 0.12645    |   0.0 |  0.40
Output  | 0.00015458 | 0.00015458 | 0.00015458 |   0.0 |  0.00
Modify  | 0.37672    | 0.37672    | 0.37672    |   0.0 |  1.18
Other   |            | 0.06499    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5368.00 ave        5368 max        5368 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:      327144.0 ave      327144 max      327144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327144
Ave neighs/atom = 163.57200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.954827900513, Press = 7.38913162698082
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8567.3132   -8567.3132   -8654.8358   -8654.8358     338.7215     338.7215     23684.33     23684.33    1747.0519    1747.0519 
   16000   -8567.3252   -8567.3252   -8653.2278   -8653.2278    332.45186    332.45186    23660.654    23660.654    2814.4671    2814.4671 
Loop time of 32.8707 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.628 ns/day, 9.131 hours/ns, 30.422 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    | 32.278     | 32.278     | 32.278     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12948    | 0.12948    | 0.12948    |   0.0 |  0.39
Output  | 0.00015578 | 0.00015578 | 0.00015578 |   0.0 |  0.00
Modify  | 0.39659    | 0.39659    | 0.39659    |   0.0 |  1.21
Other   |            | 0.06599    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5374.00 ave        5374 max        5374 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:      327258.0 ave      327258 max      327258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327258
Ave neighs/atom = 163.62900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.845939187025, Press = 6.25502041383586
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8567.3252   -8567.3252   -8653.2278   -8653.2278    332.45186    332.45186    23660.654    23660.654    2814.4671    2814.4671 
   17000   -8569.4067   -8569.4067   -8655.9813   -8655.9813    335.05282    335.05282    23689.214    23689.214    785.11672    785.11672 
Loop time of 31.8593 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.712 ns/day, 8.850 hours/ns, 31.388 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    | 31.281     | 31.281     | 31.281     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12733    | 0.12733    | 0.12733    |   0.0 |  0.40
Output  | 0.00015426 | 0.00015426 | 0.00015426 |   0.0 |  0.00
Modify  | 0.38516    | 0.38516    | 0.38516    |   0.0 |  1.21
Other   |            | 0.06572    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5396.00 ave        5396 max        5396 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:      327688.0 ave      327688 max      327688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327688
Ave neighs/atom = 163.84400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.978651798463, Press = 3.45586721086787
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8569.4067   -8569.4067   -8655.9813   -8655.9813    335.05282    335.05282    23689.214    23689.214    785.11672    785.11672 
   18000   -8568.3192   -8568.3192   -8656.1102   -8656.1102     339.7603     339.7603    23641.667    23641.667    4056.9603    4056.9603 
Loop time of 31.7352 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.723 ns/day, 8.815 hours/ns, 31.511 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    | 31.165     | 31.165     | 31.165     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12685    | 0.12685    | 0.12685    |   0.0 |  0.40
Output  | 0.00018948 | 0.00018948 | 0.00018948 |   0.0 |  0.00
Modify  | 0.37811    | 0.37811    | 0.37811    |   0.0 |  1.19
Other   |            | 0.06481    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5371.00 ave        5371 max        5371 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:      326896.0 ave      326896 max      326896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326896
Ave neighs/atom = 163.44800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.746827196478, Press = 7.52414206865735
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8568.3192   -8568.3192   -8656.1102   -8656.1102     339.7603     339.7603    23641.667    23641.667    4056.9603    4056.9603 
   19000    -8565.738    -8565.738   -8653.9314   -8653.9314    341.31749    341.31749    23680.927    23680.927    1999.7818    1999.7818 
Loop time of 32.201 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.683 ns/day, 8.945 hours/ns, 31.055 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    | 31.622     | 31.622     | 31.622     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12763    | 0.12763    | 0.12763    |   0.0 |  0.40
Output  | 0.00015034 | 0.00015034 | 0.00015034 |   0.0 |  0.00
Modify  | 0.3862     | 0.3862     | 0.3862     |   0.0 |  1.20
Other   |            | 0.06501    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5388.00 ave        5388 max        5388 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:      327858.0 ave      327858 max      327858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327858
Ave neighs/atom = 163.92900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.79693141189, Press = 3.61074083452987
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -8565.738    -8565.738   -8653.9314   -8653.9314    341.31749    341.31749    23680.927    23680.927    1999.7818    1999.7818 
   20000   -8567.9332   -8567.9332   -8654.1767   -8654.1767    333.77116    333.77116    23657.149    23657.149    4507.8864    4507.8864 
Loop time of 32.6016 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.650 ns/day, 9.056 hours/ns, 30.673 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    | 32.009     | 32.009     | 32.009     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12978    | 0.12978    | 0.12978    |   0.0 |  0.40
Output  | 0.00015739 | 0.00015739 | 0.00015739 |   0.0 |  0.00
Modify  | 0.3968     | 0.3968     | 0.3968     |   0.0 |  1.22
Other   |            | 0.06628    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5382.00 ave        5382 max        5382 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:      327132.0 ave      327132 max      327132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327132
Ave neighs/atom = 163.56600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.827028935894, Press = -1.34663372316267
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8567.9332   -8567.9332   -8654.1767   -8654.1767    333.77116    333.77116    23657.149    23657.149    4507.8864    4507.8864 
   21000   -8569.5309   -8569.5309    -8655.367    -8655.367    332.19451    332.19451    23627.782    23627.782    5684.2951    5684.2951 
Loop time of 32.5505 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.654 ns/day, 9.042 hours/ns, 30.722 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    | 31.964     | 31.964     | 31.964     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12995    | 0.12995    | 0.12995    |   0.0 |  0.40
Output  | 0.00015329 | 0.00015329 | 0.00015329 |   0.0 |  0.00
Modify  | 0.39059    | 0.39059    | 0.39059    |   0.0 |  1.20
Other   |            | 0.06622    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5395.00 ave        5395 max        5395 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:      327604.0 ave      327604 max      327604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327604
Ave neighs/atom = 163.80200
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 = 333.003909961313, Press = 1.09654929142931
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8569.5309   -8569.5309    -8655.367    -8655.367    332.19451    332.19451    23627.782    23627.782    5684.2951    5684.2951 
   22000   -8569.7536   -8569.7536   -8655.8719   -8655.8719     333.2868     333.2868     23668.41     23668.41    3337.1686    3337.1686 
Loop time of 31.6235 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.732 ns/day, 8.784 hours/ns, 31.622 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    | 31.06      | 31.06      | 31.06      |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12533    | 0.12533    | 0.12533    |   0.0 |  0.40
Output  | 0.0001508  | 0.0001508  | 0.0001508  |   0.0 |  0.00
Modify  | 0.3723     | 0.3723     | 0.3723     |   0.0 |  1.18
Other   |            | 0.06529    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5370.00 ave        5370 max        5370 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:      327814.0 ave      327814 max      327814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327814
Ave neighs/atom = 163.90700
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 = 333.16164569378, Press = 4.97748837419274
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8569.7536   -8569.7536   -8655.8719   -8655.8719     333.2868     333.2868     23668.41     23668.41    3337.1686    3337.1686 
   23000   -8566.5199   -8566.5199   -8653.3511   -8653.3511    336.04562    336.04562    23682.225    23682.225    1447.6898    1447.6898 
Loop time of 31.8799 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.710 ns/day, 8.856 hours/ns, 31.368 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    | 31.305     | 31.305     | 31.305     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12706    | 0.12706    | 0.12706    |   0.0 |  0.40
Output  | 0.00019354 | 0.00019354 | 0.00019354 |   0.0 |  0.00
Modify  | 0.38303    | 0.38303    | 0.38303    |   0.0 |  1.20
Other   |            | 0.06512    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5386.00 ave        5386 max        5386 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:      327466.0 ave      327466 max      327466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327466
Ave neighs/atom = 163.73300
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 = 333.295663324863, Press = 5.25711425117371
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8566.5199   -8566.5199   -8653.3511   -8653.3511    336.04562    336.04562    23682.225    23682.225    1447.6898    1447.6898 
   24000   -8570.7511   -8570.7511   -8656.0571   -8656.0571    330.14323    330.14323    23665.724    23665.724    2585.3979    2585.3979 
Loop time of 32.1548 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.687 ns/day, 8.932 hours/ns, 31.100 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.576     | 31.576     | 31.576     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12777    | 0.12777    | 0.12777    |   0.0 |  0.40
Output  | 0.00023941 | 0.00023941 | 0.00023941 |   0.0 |  0.00
Modify  | 0.38511    | 0.38511    | 0.38511    |   0.0 |  1.20
Other   |            | 0.06572    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5374.00 ave        5374 max        5374 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:      327450.0 ave      327450 max      327450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327450
Ave neighs/atom = 163.72500
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 = 333.388584054983, Press = 5.21320239119088
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8570.7511   -8570.7511   -8656.0571   -8656.0571    330.14323    330.14323    23665.724    23665.724    2585.3979    2585.3979 
   25000   -8567.9278   -8567.9278   -8654.4286   -8654.4286    334.76701    334.76701    23652.928    23652.928    3457.7858    3457.7858 
Loop time of 32.5954 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.651 ns/day, 9.054 hours/ns, 30.679 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    | 32.009     | 32.009     | 32.009     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1297     | 0.1297     | 0.1297     |   0.0 |  0.40
Output  | 0.00015553 | 0.00015553 | 0.00015553 |   0.0 |  0.00
Modify  | 0.38987    | 0.38987    | 0.38987    |   0.0 |  1.20
Other   |            | 0.06655    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5388.00 ave        5388 max        5388 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:      327274.0 ave      327274 max      327274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327274
Ave neighs/atom = 163.63700
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 = 333.408036918149, Press = 6.62674987682147
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8567.9278   -8567.9278   -8654.4286   -8654.4286    334.76701    334.76701    23652.928    23652.928    3457.7858    3457.7858 
   26000   -8566.7143   -8566.7143   -8654.4068   -8654.4068    339.37902    339.37902    23708.674    23708.674   -902.30886   -902.30886 
Loop time of 32.3387 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.672 ns/day, 8.983 hours/ns, 30.923 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    | 31.749     | 31.749     | 31.749     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12988    | 0.12988    | 0.12988    |   0.0 |  0.40
Output  | 0.00046303 | 0.00046303 | 0.00046303 |   0.0 |  0.00
Modify  | 0.39338    | 0.39338    | 0.39338    |   0.0 |  1.22
Other   |            | 0.06603    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5388.00 ave        5388 max        5388 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:      327778.0 ave      327778 max      327778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327778
Ave neighs/atom = 163.88900
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 = 333.376778290258, Press = 5.23129300478815
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8566.7143   -8566.7143   -8654.4068   -8654.4068    339.37902    339.37902    23708.674    23708.674   -902.30886   -902.30886 
   27000   -8571.9412   -8571.9412   -8654.8865   -8654.8865    321.00672    321.00672    23710.242    23710.242   -2300.8843   -2300.8843 
Loop time of 31.9373 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.705 ns/day, 8.871 hours/ns, 31.311 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    | 31.369     | 31.369     | 31.369     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1255     | 0.1255     | 0.1255     |   0.0 |  0.39
Output  | 0.00019669 | 0.00019669 | 0.00019669 |   0.0 |  0.00
Modify  | 0.37753    | 0.37753    | 0.37753    |   0.0 |  1.18
Other   |            | 0.06518    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5392.00 ave        5392 max        5392 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:      326738.0 ave      326738 max      326738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326738
Ave neighs/atom = 163.36900
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 = 333.327321906075, Press = 2.90732573800748
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8571.9412   -8571.9412   -8654.8865   -8654.8865    321.00672    321.00672    23710.242    23710.242   -2300.8843   -2300.8843 
   28000   -8569.1025   -8569.1025   -8653.6368   -8653.6368     327.1567     327.1567    23709.041    23709.041   -1948.4545   -1948.4545 
Loop time of 31.5175 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.741 ns/day, 8.755 hours/ns, 31.728 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    | 30.958     | 30.958     | 30.958     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12441    | 0.12441    | 0.12441    |   0.0 |  0.39
Output  | 0.00015214 | 0.00015214 | 0.00015214 |   0.0 |  0.00
Modify  | 0.36969    | 0.36969    | 0.36969    |   0.0 |  1.17
Other   |            | 0.06521    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5374.00 ave        5374 max        5374 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:      326768.0 ave      326768 max      326768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326768
Ave neighs/atom = 163.38400
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
23694.3851688595

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0