# 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 2.860341995954514*${_u_distance}
variable latticeconst_converted equal 2.860341995954514*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86034199595451
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 = 0.001 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_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_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 23402.0491738959    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23402.0491738959/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23402.0491738959/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23402.0491738959/(1*1*${_u_distance})
variable      V0_metal equal 23402.0491738959/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23402.0491738959*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23402.0491738959 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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_657255834688_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   -8536.4716   -8536.4716   -8601.8833   -8601.8833       253.15       253.15    23402.049    23402.049    2985.5223    2985.5223 
    1000   -8563.8821   -8563.8821   -8627.1257   -8627.1257    244.75924    244.75924    23793.932    23793.932   -863.64522   -863.64522 
Loop time of 13.5052 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.398 ns/day, 3.751 hours/ns, 74.046 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    | 13.222     | 13.222     | 13.222     |   0.0 | 97.90
Neigh   | 0.064175   | 0.064175   | 0.064175   |   0.0 |  0.48
Comm    | 0.045248   | 0.045248   | 0.045248   |   0.0 |  0.34
Output  | 0.00019419 | 0.00019419 | 0.00019419 |   0.0 |  0.00
Modify  | 0.14926    | 0.14926    | 0.14926    |   0.0 |  1.11
Other   |            | 0.02463    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5408.00 ave        5408 max        5408 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:      327020.0 ave      327020 max      327020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327020
Ave neighs/atom = 163.51000
Neighbor list builds = 3
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   -8563.8821   -8563.8821   -8627.1257   -8627.1257    244.75924    244.75924    23793.932    23793.932   -863.64522   -863.64522 
    2000    -8613.057    -8613.057   -8676.0825   -8676.0825    243.91522    243.91522    23633.333    23633.333   -239.61555   -239.61555 
Loop time of 13.6743 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.318 ns/day, 3.798 hours/ns, 73.130 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    | 13.403     | 13.403     | 13.403     |   0.0 | 98.02
Neigh   | 0.061749   | 0.061749   | 0.061749   |   0.0 |  0.45
Comm    | 0.043329   | 0.043329   | 0.043329   |   0.0 |  0.32
Output  | 0.00011815 | 0.00011815 | 0.00011815 |   0.0 |  0.00
Modify  | 0.14331    | 0.14331    | 0.14331    |   0.0 |  1.05
Other   |            | 0.0223     |            |       |  0.16

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:      328230.0 ave      328230 max      328230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328230
Ave neighs/atom = 164.11500
Neighbor list builds = 3
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    -8613.057    -8613.057   -8676.0825   -8676.0825    243.91522    243.91522    23633.333    23633.333   -239.61555   -239.61555 
    3000   -8605.0259   -8605.0259   -8672.6278   -8672.6278    261.62634    261.62634    23645.773    23645.773   -1724.2745   -1724.2745 
Loop time of 13.4349 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.431 ns/day, 3.732 hours/ns, 74.433 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    | 13.228     | 13.228     | 13.228     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041889   | 0.041889   | 0.041889   |   0.0 |  0.31
Output  | 0.0001246  | 0.0001246  | 0.0001246  |   0.0 |  0.00
Modify  | 0.14277    | 0.14277    | 0.14277    |   0.0 |  1.06
Other   |            | 0.02227    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5389.00 ave        5389 max        5389 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:      328678.0 ave      328678 max      328678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328678
Ave neighs/atom = 164.33900
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 
    3000   -8605.0259   -8605.0259   -8672.6278   -8672.6278    261.62634    261.62634    23645.773    23645.773   -1724.2745   -1724.2745 
    4000    -8609.666    -8609.666   -8674.3855   -8674.3855    250.47118    250.47118    23648.607    23648.607   -721.83203   -721.83203 
Loop time of 13.3312 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.481 ns/day, 3.703 hours/ns, 75.012 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.128     | 13.128     | 13.128     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041447   | 0.041447   | 0.041447   |   0.0 |  0.31
Output  | 8.7322e-05 | 8.7322e-05 | 8.7322e-05 |   0.0 |  0.00
Modify  | 0.13992    | 0.13992    | 0.13992    |   0.0 |  1.05
Other   |            | 0.02148    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5389.00 ave        5389 max        5389 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:      328294.0 ave      328294 max      328294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328294
Ave neighs/atom = 164.14700
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    -8609.666    -8609.666   -8674.3855   -8674.3855    250.47118    250.47118    23648.607    23648.607   -721.83203   -721.83203 
    5000   -8610.9227   -8610.9227    -8675.928    -8675.928    251.57742    251.57742    23627.925    23627.925   -291.82705   -291.82705 
Loop time of 13.5569 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.373 ns/day, 3.766 hours/ns, 73.763 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    | 13.346     | 13.346     | 13.346     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04266    | 0.04266    | 0.04266    |   0.0 |  0.31
Output  | 9.7691e-05 | 9.7691e-05 | 9.7691e-05 |   0.0 |  0.00
Modify  | 0.14603    | 0.14603    | 0.14603    |   0.0 |  1.08
Other   |            | 0.0223     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5379.00 ave        5379 max        5379 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:      327770.0 ave      327770 max      327770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327770
Ave neighs/atom = 163.88500
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 = 248.976828594059, Press = -429.171198856473
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   -8610.9227   -8610.9227    -8675.928    -8675.928    251.57742    251.57742    23627.925    23627.925   -291.82705   -291.82705 
    6000   -8608.7531   -8608.7531   -8675.3163   -8675.3163    257.60641    257.60641    23630.992    23630.992    264.27133    264.27133 
Loop time of 13.7406 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.288 ns/day, 3.817 hours/ns, 72.777 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    | 13.52      | 13.52      | 13.52      |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043335   | 0.043335   | 0.043335   |   0.0 |  0.32
Output  | 4.7056e-05 | 4.7056e-05 | 4.7056e-05 |   0.0 |  0.00
Modify  | 0.15394    | 0.15394    | 0.15394    |   0.0 |  1.12
Other   |            | 0.02293    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5399.00 ave        5399 max        5399 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:      328178.0 ave      328178 max      328178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328178
Ave neighs/atom = 164.08900
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 = 252.466821045809, Press = 9.28837313391094
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   -8608.7531   -8608.7531   -8675.3163   -8675.3163    257.60641    257.60641    23630.992    23630.992    264.27133    264.27133 
    7000   -8606.3463   -8606.3463   -8674.7443   -8674.7443    264.70724    264.70724    23626.759    23626.759    985.41412    985.41412 
Loop time of 13.7408 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.288 ns/day, 3.817 hours/ns, 72.776 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    | 13.518     | 13.518     | 13.518     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043612   | 0.043612   | 0.043612   |   0.0 |  0.32
Output  | 6.0714e-05 | 6.0714e-05 | 6.0714e-05 |   0.0 |  0.00
Modify  | 0.15553    | 0.15553    | 0.15553    |   0.0 |  1.13
Other   |            | 0.0233     |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5397.00 ave        5397 max        5397 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:      327948.0 ave      327948 max      327948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327948
Ave neighs/atom = 163.97400
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 = 252.881674859405, Press = -7.91584472420937
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   -8606.3463   -8606.3463   -8674.7443   -8674.7443    264.70724    264.70724    23626.759    23626.759    985.41412    985.41412 
    8000   -8610.3107   -8610.3107   -8674.2721   -8674.2721    247.53714    247.53714    23611.342    23611.342    2138.2132    2138.2132 
Loop time of 13.3818 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.457 ns/day, 3.717 hours/ns, 74.728 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    | 13.171     | 13.171     | 13.171     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041875   | 0.041875   | 0.041875   |   0.0 |  0.31
Output  | 8.3631e-05 | 8.3631e-05 | 8.3631e-05 |   0.0 |  0.00
Modify  | 0.14669    | 0.14669    | 0.14669    |   0.0 |  1.10
Other   |            | 0.02201    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5384.00 ave        5384 max        5384 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:      328178.0 ave      328178 max      328178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328178
Ave neighs/atom = 164.08900
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 = 252.803307683364, Press = -0.991288699700087
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   -8610.3107   -8610.3107   -8674.2721   -8674.2721    247.53714    247.53714    23611.342    23611.342    2138.2132    2138.2132 
    9000   -8611.1315   -8611.1315   -8675.9259   -8675.9259    250.76095    250.76095     23609.53     23609.53    1943.6685    1943.6685 
Loop time of 13.3561 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.469 ns/day, 3.710 hours/ns, 74.872 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    | 13.148     | 13.148     | 13.148     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041363   | 0.041363   | 0.041363   |   0.0 |  0.31
Output  | 6.2213e-05 | 6.2213e-05 | 6.2213e-05 |   0.0 |  0.00
Modify  | 0.14518    | 0.14518    | 0.14518    |   0.0 |  1.09
Other   |            | 0.0219     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5390.00 ave        5390 max        5390 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:      328440.0 ave      328440 max      328440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328440
Ave neighs/atom = 164.22000
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 = 253.045987262124, Press = 8.8717463845399
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   -8611.1315   -8611.1315   -8675.9259   -8675.9259    250.76095    250.76095     23609.53     23609.53    1943.6685    1943.6685 
   10000   -8611.2464   -8611.2464   -8675.5092   -8675.5092    248.70357    248.70357    23618.458    23618.458     1598.675     1598.675 
Loop time of 13.5748 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.365 ns/day, 3.771 hours/ns, 73.666 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    | 13.359     | 13.359     | 13.359     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042484   | 0.042484   | 0.042484   |   0.0 |  0.31
Output  | 6.1487e-05 | 6.1487e-05 | 6.1487e-05 |   0.0 |  0.00
Modify  | 0.15024    | 0.15024    | 0.15024    |   0.0 |  1.11
Other   |            | 0.02279    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5380.00 ave        5380 max        5380 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:      328216.0 ave      328216 max      328216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328216
Ave neighs/atom = 164.10800
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 = 252.974931065197, Press = 5.77334535801938
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   -8611.2464   -8611.2464   -8675.5092   -8675.5092    248.70357    248.70357    23618.458    23618.458     1598.675     1598.675 
   11000   -8607.2777   -8607.2777   -8673.3579   -8673.3579    255.73722    255.73722    23631.031    23631.031   -458.26437   -458.26437 
Loop time of 13.5609 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.371 ns/day, 3.767 hours/ns, 73.741 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    | 13.344     | 13.344     | 13.344     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042489   | 0.042489   | 0.042489   |   0.0 |  0.31
Output  | 8.7362e-05 | 8.7362e-05 | 8.7362e-05 |   0.0 |  0.00
Modify  | 0.1515     | 0.1515     | 0.1515     |   0.0 |  1.12
Other   |            | 0.02299    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5405.00 ave        5405 max        5405 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:      327888.0 ave      327888 max      327888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327888
Ave neighs/atom = 163.94400
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 = 252.993966910215, Press = -0.884463948336889
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   -8607.2777   -8607.2777   -8673.3579   -8673.3579    255.73722    255.73722    23631.031    23631.031   -458.26437   -458.26437 
   12000   -8611.5116   -8611.5116   -8675.8151   -8675.8151    248.86103    248.86103    23640.454    23640.454   -1840.2722   -1840.2722 
Loop time of 13.5803 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.362 ns/day, 3.772 hours/ns, 73.636 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    | 13.363     | 13.363     | 13.363     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04262    | 0.04262    | 0.04262    |   0.0 |  0.31
Output  | 0.00010853 | 0.00010853 | 0.00010853 |   0.0 |  0.00
Modify  | 0.15151    | 0.15151    | 0.15151    |   0.0 |  1.12
Other   |            | 0.02281    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5397.00 ave        5397 max        5397 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:      327736.0 ave      327736 max      327736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327736
Ave neighs/atom = 163.86800
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 = 252.894967766588, Press = -12.3025627690409
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   -8611.5116   -8611.5116   -8675.8151   -8675.8151    248.86103    248.86103    23640.454    23640.454   -1840.2722   -1840.2722 
   13000   -8609.1251   -8609.1251   -8675.6161   -8675.6161    257.32694    257.32694    23636.777    23636.777    -1425.258    -1425.258 
Loop time of 13.334 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.480 ns/day, 3.704 hours/ns, 74.997 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    | 13.126     | 13.126     | 13.126     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041384   | 0.041384   | 0.041384   |   0.0 |  0.31
Output  | 8.8633e-05 | 8.8633e-05 | 8.8633e-05 |   0.0 |  0.00
Modify  | 0.14504    | 0.14504    | 0.14504    |   0.0 |  1.09
Other   |            | 0.0218     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5394.00 ave        5394 max        5394 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:      327626.0 ave      327626 max      327626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327626
Ave neighs/atom = 163.81300
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 = 252.865354111142, Press = -6.30772412645398
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   -8609.1251   -8609.1251   -8675.6161   -8675.6161    257.32694    257.32694    23636.777    23636.777    -1425.258    -1425.258 
   14000   -8609.6263   -8609.6263     -8674.73     -8674.73    251.95802    251.95802    23628.408    23628.408   -1046.5888   -1046.5888 
Loop time of 13.4881 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.406 ns/day, 3.747 hours/ns, 74.140 timesteps/s
99.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.28      | 13.28      | 13.28      |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041513   | 0.041513   | 0.041513   |   0.0 |  0.31
Output  | 6.1778e-05 | 6.1778e-05 | 6.1778e-05 |   0.0 |  0.00
Modify  | 0.14502    | 0.14502    | 0.14502    |   0.0 |  1.08
Other   |            | 0.0218     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5387.00 ave        5387 max        5387 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:      327784.0 ave      327784 max      327784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327784
Ave neighs/atom = 163.89200
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 = 252.600314413238, Press = -5.34255607157584
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   -8609.6263   -8609.6263     -8674.73     -8674.73    251.95802    251.95802    23628.408    23628.408   -1046.5888   -1046.5888 
   15000   -8606.9569   -8606.9569   -8671.8622   -8671.8622    251.19027    251.19027    23666.345    23666.345   -2736.3018   -2736.3018 
Loop time of 13.3413 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.476 ns/day, 3.706 hours/ns, 74.955 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    | 13.133     | 13.133     | 13.133     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041438   | 0.041438   | 0.041438   |   0.0 |  0.31
Output  | 7.93e-05   | 7.93e-05   | 7.93e-05   |   0.0 |  0.00
Modify  | 0.14475    | 0.14475    | 0.14475    |   0.0 |  1.08
Other   |            | 0.02158    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5383.00 ave        5383 max        5383 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:      327824.0 ave      327824 max      327824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327824
Ave neighs/atom = 163.91200
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 = 252.693729959079, Press = -14.8264000834578
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   -8606.9569   -8606.9569   -8671.8622   -8671.8622    251.19027    251.19027    23666.345    23666.345   -2736.3018   -2736.3018 
   16000   -8607.8143   -8607.8143   -8675.1853   -8675.1853    260.73284    260.73284    23633.668    23633.668   -1292.7081   -1292.7081 
Loop time of 13.3165 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.488 ns/day, 3.699 hours/ns, 75.095 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    | 13.109     | 13.109     | 13.109     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041724   | 0.041724   | 0.041724   |   0.0 |  0.31
Output  | 6.0899e-05 | 6.0899e-05 | 6.0899e-05 |   0.0 |  0.00
Modify  | 0.14389    | 0.14389    | 0.14389    |   0.0 |  1.08
Other   |            | 0.02151    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5379.00 ave        5379 max        5379 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:      327402.0 ave      327402 max      327402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327402
Ave neighs/atom = 163.70100
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 = 252.782926749389, Press = -6.05206793279936
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   -8607.8143   -8607.8143   -8675.1853   -8675.1853    260.73284    260.73284    23633.668    23633.668   -1292.7081   -1292.7081 
   17000   -8611.1031   -8611.1031   -8674.6588   -8674.6588    245.96703    245.96703    23647.944    23647.944   -539.27941   -539.27941 
Loop time of 13.3623 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.466 ns/day, 3.712 hours/ns, 74.838 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    | 13.153     | 13.153     | 13.153     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041896   | 0.041896   | 0.041896   |   0.0 |  0.31
Output  | 6.2341e-05 | 6.2341e-05 | 6.2341e-05 |   0.0 |  0.00
Modify  | 0.1451     | 0.1451     | 0.1451     |   0.0 |  1.09
Other   |            | 0.02189    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5380.00 ave        5380 max        5380 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:      327960.0 ave      327960 max      327960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327960
Ave neighs/atom = 163.98000
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 = 252.920757839195, Press = -2.62388211912745
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   -8611.1031   -8611.1031   -8674.6588   -8674.6588    245.96703    245.96703    23647.944    23647.944   -539.27941   -539.27941 
   18000    -8608.477    -8608.477   -8674.5878   -8674.5878    255.85546    255.85546    23617.828    23617.828    623.15614    623.15614 
Loop time of 13.3848 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.455 ns/day, 3.718 hours/ns, 74.712 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    | 13.174     | 13.174     | 13.174     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041919   | 0.041919   | 0.041919   |   0.0 |  0.31
Output  | 9.2372e-05 | 9.2372e-05 | 9.2372e-05 |   0.0 |  0.00
Modify  | 0.14676    | 0.14676    | 0.14676    |   0.0 |  1.10
Other   |            | 0.02195    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5384.00 ave        5384 max        5384 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:      327498.0 ave      327498 max      327498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327498
Ave neighs/atom = 163.74900
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 = 252.885985208961, Press = -1.14974832790065
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    -8608.477    -8608.477   -8674.5878   -8674.5878    255.85546    255.85546    23617.828    23617.828    623.15614    623.15614 
   19000   -8609.1451   -8609.1451   -8675.1908   -8675.1908    255.60342    255.60342    23622.795    23622.795    1135.7649    1135.7649 
Loop time of 13.3458 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.474 ns/day, 3.707 hours/ns, 74.930 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.137     | 13.137     | 13.137     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041657   | 0.041657   | 0.041657   |   0.0 |  0.31
Output  | 6.2382e-05 | 6.2382e-05 | 6.2382e-05 |   0.0 |  0.00
Modify  | 0.14545    | 0.14545    | 0.14545    |   0.0 |  1.09
Other   |            | 0.02188    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5375.00 ave        5375 max        5375 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:      328316.0 ave      328316 max      328316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328316
Ave neighs/atom = 164.15800
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 = 252.867559766105, Press = -4.87375498251626
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   -8609.1451   -8609.1451   -8675.1908   -8675.1908    255.60342    255.60342    23622.795    23622.795    1135.7649    1135.7649 
   20000   -8608.0551   -8608.0551   -8672.6705   -8672.6705    250.06843    250.06843    23587.614    23587.614    4346.1851    4346.1851 
Loop time of 13.3116 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.491 ns/day, 3.698 hours/ns, 75.123 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    | 13.103     | 13.103     | 13.103     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041409   | 0.041409   | 0.041409   |   0.0 |  0.31
Output  | 6.303e-05  | 6.303e-05  | 6.303e-05  |   0.0 |  0.00
Modify  | 0.14497    | 0.14497    | 0.14497    |   0.0 |  1.09
Other   |            | 0.02178    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5384.00 ave        5384 max        5384 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:      328002.0 ave      328002 max      328002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328002
Ave neighs/atom = 164.00100
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 = 252.944764480041, Press = -3.98381951156169
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   -8608.0551   -8608.0551   -8672.6705   -8672.6705    250.06843    250.06843    23587.614    23587.614    4346.1851    4346.1851 
   21000   -8608.8208   -8608.8208   -8674.2141   -8674.2141     253.0791     253.0791     23623.11     23623.11    921.18306    921.18306 
Loop time of 13.3376 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.478 ns/day, 3.705 hours/ns, 74.976 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.13      | 13.13      | 13.13      |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041456   | 0.041456   | 0.041456   |   0.0 |  0.31
Output  | 6.3111e-05 | 6.3111e-05 | 6.3111e-05 |   0.0 |  0.00
Modify  | 0.14455    | 0.14455    | 0.14455    |   0.0 |  1.08
Other   |            | 0.02159    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5375.00 ave        5375 max        5375 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:      328560.0 ave      328560 max      328560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328560
Ave neighs/atom = 164.28000
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 = 252.955291823198, Press = -0.836393809378457
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   -8608.8208   -8608.8208   -8674.2141   -8674.2141     253.0791     253.0791     23623.11     23623.11    921.18306    921.18306 
   22000   -8611.1549   -8611.1549   -8676.3949   -8676.3949    252.48568    252.48568    23608.086    23608.086    1812.2145    1812.2145 
Loop time of 13.3453 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.474 ns/day, 3.707 hours/ns, 74.933 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    | 13.137     | 13.137     | 13.137     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041431   | 0.041431   | 0.041431   |   0.0 |  0.31
Output  | 8.7265e-05 | 8.7265e-05 | 8.7265e-05 |   0.0 |  0.00
Modify  | 0.14517    | 0.14517    | 0.14517    |   0.0 |  1.09
Other   |            | 0.02163    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5385.00 ave        5385 max        5385 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:      327982.0 ave      327982 max      327982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327982
Ave neighs/atom = 163.99100
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 = 252.961567407383, Press = 1.96171746761785
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   -8611.1549   -8611.1549   -8676.3949   -8676.3949    252.48568    252.48568    23608.086    23608.086    1812.2145    1812.2145 
   23000   -8609.0646   -8609.0646   -8675.1199   -8675.1199     255.6408     255.6408    23596.667    23596.667    2429.0643    2429.0643 
Loop time of 13.3839 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.455 ns/day, 3.718 hours/ns, 74.716 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    | 13.175     | 13.175     | 13.175     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041367   | 0.041367   | 0.041367   |   0.0 |  0.31
Output  | 6.2101e-05 | 6.2101e-05 | 6.2101e-05 |   0.0 |  0.00
Modify  | 0.14554    | 0.14554    | 0.14554    |   0.0 |  1.09
Other   |            | 0.0219     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5401.00 ave        5401 max        5401 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:      328280.0 ave      328280 max      328280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328280
Ave neighs/atom = 164.14000
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 = 252.933508782264, Press = -0.0922682042978453
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   -8609.0646   -8609.0646   -8675.1199   -8675.1199     255.6408     255.6408    23596.667    23596.667    2429.0643    2429.0643 
   24000   -8605.9798   -8605.9798   -8673.9365   -8673.9365    262.99934    262.99934    23594.481    23594.481     4268.781     4268.781 
Loop time of 13.361 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.467 ns/day, 3.711 hours/ns, 74.845 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    | 13.154     | 13.154     | 13.154     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04138    | 0.04138    | 0.04138    |   0.0 |  0.31
Output  | 6.1822e-05 | 6.1822e-05 | 6.1822e-05 |   0.0 |  0.00
Modify  | 0.14432    | 0.14432    | 0.14432    |   0.0 |  1.08
Other   |            | 0.0215     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5385.00 ave        5385 max        5385 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:      328350.0 ave      328350 max      328350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328350
Ave neighs/atom = 164.17500
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 = 253.01400732912, Press = -1.43400738791384
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   -8605.9798   -8605.9798   -8673.9365   -8673.9365    262.99934    262.99934    23594.481    23594.481     4268.781     4268.781 
   25000   -8609.2971   -8609.2971    -8676.482    -8676.482    260.01245    260.01245    23605.367    23605.367    1680.8735    1680.8735 
Loop time of 13.346 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.474 ns/day, 3.707 hours/ns, 74.929 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    | 13.138     | 13.138     | 13.138     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041498   | 0.041498   | 0.041498   |   0.0 |  0.31
Output  | 6.2426e-05 | 6.2426e-05 | 6.2426e-05 |   0.0 |  0.00
Modify  | 0.14476    | 0.14476    | 0.14476    |   0.0 |  1.08
Other   |            | 0.02152    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5401.00 ave        5401 max        5401 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:      328312.0 ave      328312 max      328312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328312
Ave neighs/atom = 164.15600
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 = 253.070766190506, Press = 0.464719492872129
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   -8609.2971   -8609.2971    -8676.482    -8676.482    260.01245    260.01245    23605.367    23605.367    1680.8735    1680.8735 
   26000   -8609.2864   -8609.2864    -8676.119    -8676.119    258.64906    258.64906     23619.45     23619.45   -362.55021   -362.55021 
Loop time of 13.3582 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.468 ns/day, 3.711 hours/ns, 74.861 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    | 13.149     | 13.149     | 13.149     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041483   | 0.041483   | 0.041483   |   0.0 |  0.31
Output  | 8.057e-05  | 8.057e-05  | 8.057e-05  |   0.0 |  0.00
Modify  | 0.14597    | 0.14597    | 0.14597    |   0.0 |  1.09
Other   |            | 0.0218     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5420.00 ave        5420 max        5420 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:      327934.0 ave      327934 max      327934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327934
Ave neighs/atom = 163.96700
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 = 253.081077774469, Press = 2.55726648377838
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   -8609.2864   -8609.2864    -8676.119    -8676.119    258.64906    258.64906     23619.45     23619.45   -362.55021   -362.55021 
   27000   -8604.7821   -8604.7821   -8671.9497   -8671.9497    259.94561    259.94561     23631.25     23631.25    733.80988    733.80988 
Loop time of 13.3757 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.459 ns/day, 3.715 hours/ns, 74.762 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    | 13.168     | 13.168     | 13.168     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041721   | 0.041721   | 0.041721   |   0.0 |  0.31
Output  | 8.8544e-05 | 8.8544e-05 | 8.8544e-05 |   0.0 |  0.00
Modify  | 0.14458    | 0.14458    | 0.14458    |   0.0 |  1.08
Other   |            | 0.02167    |            |       |  0.16

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:      328066.0 ave      328066 max      328066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328066
Ave neighs/atom = 164.03300
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 = 253.133975516332, Press = 0.904176129669977
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   -8604.7821   -8604.7821   -8671.9497   -8671.9497    259.94561    259.94561     23631.25     23631.25    733.80988    733.80988 
   28000   -8611.0253   -8611.0253   -8675.7134   -8675.7134    250.34957    250.34957    23606.769    23606.769     2224.457     2224.457 
Loop time of 13.3469 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.473 ns/day, 3.707 hours/ns, 74.924 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    | 13.139     | 13.139     | 13.139     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041544   | 0.041544   | 0.041544   |   0.0 |  0.31
Output  | 6.2659e-05 | 6.2659e-05 | 6.2659e-05 |   0.0 |  0.00
Modify  | 0.14428    | 0.14428    | 0.14428    |   0.0 |  1.08
Other   |            | 0.02162    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5384.00 ave        5384 max        5384 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:      327766.0 ave      327766 max      327766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327766
Ave neighs/atom = 163.88300
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 = 253.188324853922, Press = 3.81260332962767
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 
   28000   -8611.0253   -8611.0253   -8675.7134   -8675.7134    250.34957    250.34957    23606.769    23606.769     2224.457     2224.457 
   29000   -8607.2685   -8607.2685   -8675.2258   -8675.2258    263.00207    263.00207    23611.841    23611.841    1119.3416    1119.3416 
Loop time of 13.3831 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.456 ns/day, 3.718 hours/ns, 74.721 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    | 13.176     | 13.176     | 13.176     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041425   | 0.041425   | 0.041425   |   0.0 |  0.31
Output  | 6.2166e-05 | 6.2166e-05 | 6.2166e-05 |   0.0 |  0.00
Modify  | 0.14422    | 0.14422    | 0.14422    |   0.0 |  1.08
Other   |            | 0.02159    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5404.00 ave        5404 max        5404 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:      328232.0 ave      328232 max      328232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328232
Ave neighs/atom = 164.11600
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
23629.1302570565

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0